data_16532 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Back bone chemical shift assignments of the tetradecanoyl-ACP of P. falciparum fatty acid synthesis pathway ; _BMRB_accession_number 16532 _BMRB_flat_file_name bmr16532.str _Entry_type original _Submission_date 2009-09-30 _Accession_date 2009-09-30 _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 Upadhyay 'Santosh Kumar' . . 2 Misra Ashish . . 3 Srivastava Richa . . 4 Surolia Namita . . 5 Surolia Avadhesha . . 6 Sundd Monica . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 131 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-05-20 update BMRB 'complete entry citation' 2010-03-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16506 butyryl-ACP 16529 octanoyl-ACP 16530 decanoyl-ACP 16531 dodecanoyl-ACP 16533 hexadecanoyl-ACP stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone chemical shift assignments of the acyl-acyl carrier protein intermediates of the fatty acid biosynthesis pathway of Plasmodium falciparum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20182923 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Upadhyay 'Santosh Kumar' . . 2 Misra Ashish . . 3 Surolia Namita . . 4 Surolia Avadhesha . . 5 Sundd Monica . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 85 _Year 2010 _Details . loop_ _Keyword 'acyl carrier protein' 'acyl intermediates' 'fatty acid biosyntheis' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name tetradecanoyl-ACP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label monomer $acyl_carrier_protein ligand $PNS-x 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_acyl_carrier_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acyl_carrier_protein _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Biosynthesis of fatty acids in P. falciparum' stop_ _Details 'We are depositing the chemical shifts of the acyl-ACP intermediates i.e. butyryl, octanoyl, decanoyl, dodecanoyl, tetradecanoyl and hexadecanoyl ACPs. The chemical shifts of all these intermediates change as the acyl chain gets longer.' ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; LKSTFDDIKKIISKQLSVEE DKIQMNSNFTKDLGADSLDL VELIMALEEKFNVTISDQDA LKINTVQDAIDYIEKNNKQ ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 SER 4 THR 5 PHE 6 ASP 7 ASP 8 ILE 9 LYS 10 LYS 11 ILE 12 ILE 13 SER 14 LYS 15 GLN 16 LEU 17 SER 18 VAL 19 GLU 20 GLU 21 ASP 22 LYS 23 ILE 24 GLN 25 MET 26 ASN 27 SER 28 ASN 29 PHE 30 THR 31 LYS 32 ASP 33 LEU 34 GLY 35 ALA 36 ASP 37 SER 38 LEU 39 ASP 40 LEU 41 VAL 42 GLU 43 LEU 44 ILE 45 MET 46 ALA 47 LEU 48 GLU 49 GLU 50 LYS 51 PHE 52 ASN 53 VAL 54 THR 55 ILE 56 SER 57 ASP 58 GLN 59 ASP 60 ALA 61 LEU 62 LYS 63 ILE 64 ASN 65 THR 66 VAL 67 GLN 68 ASP 69 ALA 70 ILE 71 ASP 72 TYR 73 ILE 74 GLU 75 LYS 76 ASN 77 ASN 78 LYS 79 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 100.00 79 100.00 100.00 3.74e-45 BMRB 16529 acyl_carrier_protein 100.00 79 100.00 100.00 3.74e-45 BMRB 16530 acyl_carrier_protein 100.00 79 100.00 100.00 3.74e-45 BMRB 16531 acyl_carrier_protein 100.00 79 100.00 100.00 3.74e-45 BMRB 16533 acyl_carrier_protein 100.00 79 100.00 100.00 3.74e-45 BMRB 16661 TP-ACP 100.00 121 100.00 100.00 8.39e-45 PDB 2FQ0 "Solution Structure Of Major Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" 100.00 79 100.00 100.00 3.74e-45 PDB 2FQ2 "Solution Structure Of Minor Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" 100.00 79 100.00 100.00 3.74e-45 PDB 3GZL "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" 100.00 81 100.00 100.00 2.85e-45 PDB 3GZM "Crystal Structure Of Holo Pfacp Reduced Monomer" 100.00 81 100.00 100.00 2.85e-45 EMBL CDO62314 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 100.00 100.00 1.53e-44 GB AAC63959 "acyl carrier protein precursor [Plasmodium falciparum]" 100.00 137 100.00 100.00 1.45e-44 GB AAC71866 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.45e-44 GB ETW20884 "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 100.00 128 100.00 100.00 8.67e-45 GB ETW27965 "acyl carrier protein [Plasmodium falciparum FCH/4]" 100.00 295 100.00 100.00 3.46e-43 GB ETW39040 "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" 100.00 137 100.00 100.00 1.43e-44 REF XP_001349595 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.45e-44 REF XP_012760964 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 100.00 100.00 1.53e-44 stop_ save_ ############# # Ligands # ############# save_PNS-x _Saveframe_category ligand _Mol_type non-polymer _Name_common "phosphopantetheine_attached_to_the_acyl_chain_by_a_thioester_bond (phosphopantetheine attached to the acyl chain by a thioester bond)" _BMRB_code . _PDB_code PNS _Molecular_mass . _Mol_charge . _Mol_paramagnetic no _Mol_aromatic no _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $acyl_carrier_protein 'Malaria Parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $acyl_carrier_protein 'recombinant technology' . Escherichia coli Bl21(DE3) pet stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM Sodium phosphate buffer, 100 mM Sodium chloride, pH 6.5, 1mM protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $acyl_carrier_protein 1 mM '[U-13C; U-15N]' DTT 2.0 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.5 % 'natural abundance' D2O 90 % 'natural abundance' H2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco.' http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'NMR spectrometer equipped with Triple resonance, Z pulsed field gradient probe.' 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_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 pH 6.5 . pH temperature 300 . 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 carbons' ppm 0.0 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 nitrogen ppm 0.0 internal direct . . . 1.0 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 1H-15N TOCSY' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 monomer _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 6 6 ASP CA C 58.080 0.4 1 2 6 6 ASP CB C 40.830 0.4 1 3 7 7 ASP H H 8.098 0.03 1 4 7 7 ASP CA C 57.580 0.4 1 5 7 7 ASP N N 119.000 0.3 1 6 8 8 ILE H H 8.810 0.03 1 7 8 8 ILE CA C 65.720 0.4 1 8 8 8 ILE CB C 37.850 0.4 1 9 8 8 ILE N N 120.500 0.3 1 10 9 9 LYS H H 8.548 0.03 1 11 9 9 LYS CA C 61.100 0.4 1 12 9 9 LYS CB C 32.100 0.4 1 13 9 9 LYS N N 121.700 0.3 1 14 10 10 LYS H H 7.482 0.03 1 15 10 10 LYS CA C 59.700 0.4 1 16 10 10 LYS CB C 32.540 0.4 1 17 10 10 LYS N N 118.000 0.3 1 18 11 11 ILE H H 7.358 0.03 1 19 11 11 ILE CA C 64.600 0.4 1 20 11 11 ILE CB C 38.520 0.4 1 21 11 11 ILE N N 119.500 0.3 1 22 12 12 ILE H H 8.561 0.03 1 23 12 12 ILE CA C 66.310 0.4 1 24 12 12 ILE CB C 38.340 0.4 1 25 12 12 ILE N N 119.500 0.3 1 26 13 13 SER H H 8.357 0.03 1 27 13 13 SER CA C 61.090 0.4 1 28 13 13 SER CB C 63.990 0.4 1 29 13 13 SER N N 113.100 0.3 1 30 14 14 LYS H H 7.610 0.03 1 31 14 14 LYS CA C 58.650 0.4 1 32 14 14 LYS CB C 32.650 0.4 1 33 14 14 LYS N N 118.500 0.3 1 34 15 15 GLN H H 8.269 0.03 1 35 15 15 GLN CA C 57.880 0.4 1 36 15 15 GLN N N 117.367 0.3 1 37 16 16 LEU H H 8.341 0.03 1 38 16 16 LEU CA C 54.060 0.4 1 39 16 16 LEU CB C 41.690 0.4 1 40 16 16 LEU N N 112.900 0.3 1 41 17 17 SER H H 7.757 0.03 1 42 17 17 SER CA C 61.330 0.4 1 43 17 17 SER CB C 58.800 0.4 1 44 17 17 SER N N 114.000 0.3 1 45 18 18 VAL H H 7.429 0.03 1 46 18 18 VAL CA C 58.820 0.4 1 47 18 18 VAL CB C 35.210 0.4 1 48 18 18 VAL N N 115.600 0.3 1 49 19 19 GLU H H 8.820 0.03 1 50 19 19 GLU CA C 57.250 0.4 1 51 19 19 GLU CB C 29.900 0.4 1 52 19 19 GLU N N 126.500 0.3 1 53 20 20 GLU H H 8.837 0.03 1 54 20 20 GLU CA C 60.700 0.4 1 55 20 20 GLU CB C 30.080 0.4 1 56 20 20 GLU N N 122.900 0.3 1 57 21 21 ASP H H 8.398 0.03 1 58 21 21 ASP CA C 55.700 0.4 1 59 21 21 ASP CB C 40.060 0.4 1 60 21 21 ASP N N 114.100 0.3 1 61 22 22 LYS H H 7.688 0.03 1 62 22 22 LYS CA C 56.020 0.4 1 63 22 22 LYS CB C 32.740 0.4 1 64 22 22 LYS N N 117.200 0.3 1 65 23 23 ILE H H 7.413 0.03 1 66 23 23 ILE CA C 62.570 0.4 1 67 23 23 ILE CB C 37.810 0.4 1 68 23 23 ILE N N 119.700 0.3 1 69 24 24 GLN H H 8.833 0.03 1 70 24 24 GLN CA C 53.040 0.4 1 71 24 24 GLN CB C 31.300 0.4 1 72 24 24 GLN N N 125.000 0.3 1 73 25 25 MET H H 8.853 0.03 1 74 25 25 MET CB C 31.930 0.4 1 75 25 25 MET N N 120.100 0.3 1 76 26 26 ASN H H 7.782 0.03 1 77 26 26 ASN CA C 51.600 0.4 1 78 26 26 ASN CB C 37.870 0.4 1 79 26 26 ASN N N 109.700 0.3 1 80 27 27 SER H H 7.688 0.03 1 81 27 27 SER CA C 61.960 0.4 1 82 27 27 SER N N 117.200 0.3 1 83 28 28 ASN H H 10.290 0.03 1 84 28 28 ASN CA C 52.420 0.4 1 85 28 28 ASN CB C 40.850 0.4 1 86 28 28 ASN N N 125.600 0.3 1 87 29 29 PHE H H 7.823 0.03 1 88 29 29 PHE CA C 63.660 0.4 1 89 29 29 PHE CB C 40.290 0.4 1 90 29 29 PHE N N 124.600 0.3 1 91 30 30 THR H H 8.492 0.03 1 92 30 30 THR CA C 63.820 0.4 1 93 30 30 THR CB C 69.220 0.4 1 94 30 30 THR N N 108.300 0.3 1 95 31 31 LYS H H 8.207 0.03 1 96 31 31 LYS CA C 58.590 0.4 1 97 31 31 LYS CB C 33.710 0.4 1 98 31 31 LYS N N 121.000 0.3 1 99 32 32 ASP H H 8.098 0.03 1 100 32 32 ASP CA C 56.170 0.4 1 101 32 32 ASP CB C 42.540 0.4 1 102 32 32 ASP N N 113.800 0.3 1 103 33 33 LEU H H 7.291 0.03 1 104 33 33 LEU CA C 54.300 0.4 1 105 33 33 LEU CB C 41.500 0.4 1 106 33 33 LEU N N 114.600 0.3 1 107 34 34 GLY H H 7.291 0.03 1 108 34 34 GLY CA C 46.630 0.4 1 109 34 34 GLY N N 105.700 0.3 1 110 35 35 ALA H H 8.040 0.03 1 111 35 35 ALA CA C 52.270 0.4 1 112 35 35 ALA CB C 20.370 0.4 1 113 35 35 ALA N N 121.500 0.3 1 114 36 36 ASP H H 9.323 0.03 1 115 36 36 ASP CA C 52.100 0.4 1 116 36 36 ASP CB C 42.420 0.4 1 117 36 36 ASP N N 123.500 0.3 1 118 37 37 SER H H 8.779 0.03 1 119 37 37 SER CA C 60.720 0.4 1 120 37 37 SER CB C 65.600 0.4 1 121 37 37 SER N N 114.200 0.3 1 122 38 38 LEU H H 7.977 0.03 1 123 38 38 LEU N N 123.400 0.3 1 124 40 40 LEU CA C 58.040 0.4 1 125 40 40 LEU CB C 40.980 0.4 1 126 41 41 VAL H H 7.510 0.03 1 127 41 41 VAL CA C 66.790 0.4 1 128 41 41 VAL N N 118.200 0.3 1 129 42 42 GLU H H 7.620 0.03 1 130 42 42 GLU CA C 59.360 0.4 1 131 42 42 GLU CB C 29.270 0.4 1 132 42 42 GLU N N 118.500 0.3 1 133 43 43 LEU H H 8.342 0.03 1 134 43 43 LEU CA C 58.210 0.4 1 135 43 43 LEU CB C 41.870 0.4 1 136 43 43 LEU N N 121.800 0.3 1 137 44 44 ILE H H 8.261 0.03 1 138 44 44 ILE CA C 63.990 0.4 1 139 44 44 ILE N N 119.300 0.3 1 140 45 45 MET H H 8.070 0.03 1 141 45 45 MET CA C 59.390 0.4 1 142 45 45 MET CB C 32.570 0.4 1 143 45 45 MET N N 118.600 0.3 1 144 46 46 ALA H H 8.001 0.03 1 145 46 46 ALA CA C 55.040 0.4 1 146 46 46 ALA CB C 18.660 0.4 1 147 46 46 ALA N N 121.500 0.3 1 148 47 47 LEU H H 8.479 0.03 1 149 47 47 LEU CA C 57.410 0.4 1 150 47 47 LEU CB C 41.550 0.4 1 151 47 47 LEU N N 120.200 0.3 1 152 48 48 GLU H H 8.589 0.03 1 153 48 48 GLU CA C 59.610 0.4 1 154 48 48 GLU CB C 30.040 0.4 1 155 48 48 GLU N N 119.700 0.3 1 156 49 49 GLU H H 7.867 0.03 1 157 49 49 GLU CA C 58.660 0.4 1 158 49 49 GLU CB C 29.920 0.4 1 159 49 49 GLU N N 117.500 0.3 1 160 50 50 LYS H H 7.879 0.03 1 161 50 50 LYS CA C 57.750 0.4 1 162 50 50 LYS CB C 32.700 0.4 1 163 50 50 LYS N N 117.700 0.3 1 164 51 51 PHE H H 8.050 0.03 1 165 51 51 PHE CA C 58.400 0.4 1 166 51 51 PHE CB C 39.620 0.4 1 167 51 51 PHE N N 112.300 0.3 1 168 52 52 ASN H H 8.057 0.03 1 169 52 52 ASN CA C 54.510 0.4 1 170 52 52 ASN CB C 37.180 0.4 1 171 52 52 ASN N N 118.200 0.3 1 172 53 53 VAL H H 7.539 0.03 1 173 53 53 VAL CA C 59.650 0.4 1 174 53 53 VAL N N 112.600 0.3 1 175 54 54 THR H H 8.208 0.03 1 176 54 54 THR CA C 60.330 0.4 1 177 54 54 THR CB C 71.310 0.4 1 178 54 54 THR N N 114.400 0.3 1 179 55 55 ILE H H 8.848 0.03 1 180 55 55 ILE CA C 60.070 0.4 1 181 55 55 ILE CB C 41.200 0.4 1 182 55 55 ILE N N 124.700 0.3 1 183 56 56 SER H H 8.849 0.03 1 184 56 56 SER CA C 57.250 0.4 1 185 56 56 SER CB C 65.000 0.4 1 186 56 56 SER N N 124.400 0.3 1 187 57 57 ASP H H 8.849 0.03 1 188 57 57 ASP CA C 57.740 0.4 1 189 57 57 ASP CB C 39.580 0.4 1 190 57 57 ASP N N 122.500 0.3 1 191 58 58 GLN H H 8.151 0.03 1 192 58 58 GLN CA C 58.800 0.4 1 193 58 58 GLN CB C 28.350 0.4 1 194 58 58 GLN N N 115.300 0.3 1 195 59 59 ASP H H 7.647 0.03 1 196 59 59 ASP CA C 56.080 0.4 1 197 59 59 ASP CB C 39.900 0.4 1 198 59 59 ASP N N 119.300 0.3 1 199 60 60 ALA H H 8.398 0.03 1 200 60 60 ALA CA C 55.460 0.4 1 201 60 60 ALA CB C 17.980 0.4 1 202 60 60 ALA N N 124.600 0.3 1 203 61 61 LEU H H 7.319 0.03 1 204 61 61 LEU CA C 56.550 0.4 1 205 61 61 LEU CB C 42.490 0.4 1 206 61 61 LEU N N 113.500 0.3 1 207 62 62 LYS H H 7.141 0.03 1 208 62 62 LYS CA C 56.180 0.4 1 209 62 62 LYS CB C 32.870 0.4 1 210 62 62 LYS N N 115.600 0.3 1 211 63 63 ILE H H 7.551 0.03 1 212 63 63 ILE CA C 60.930 0.4 1 213 63 63 ILE CB C 36.020 0.4 1 214 63 63 ILE N N 121.800 0.3 1 215 64 64 ASN H H 9.242 0.03 1 216 64 64 ASN CA C 55.070 0.4 1 217 64 64 ASN CB C 41.930 0.4 1 218 64 64 ASN N N 124.500 0.3 1 219 65 65 THR H H 8.479 0.03 1 220 65 65 THR CA C 58.660 0.4 1 221 65 65 THR N N 109.500 0.3 1 222 66 66 VAL H H 7.749 0.03 1 223 66 66 VAL CA C 67.260 0.4 1 224 66 66 VAL N N 120.900 0.3 1 225 67 67 GLN H H 8.617 0.03 1 226 67 67 GLN CA C 58.960 0.4 1 227 67 67 GLN CB C 28.480 0.4 1 228 67 67 GLN N N 119.800 0.3 1 229 68 68 ASP H H 7.673 0.03 1 230 68 68 ASP CA C 57.570 0.4 1 231 68 68 ASP CB C 41.960 0.4 1 232 68 68 ASP N N 119.000 0.3 1 233 69 69 ALA H H 7.973 0.03 1 234 69 69 ALA CA C 55.540 0.4 1 235 69 69 ALA CB C 17.930 0.4 1 236 69 69 ALA N N 123.400 0.3 1 237 70 70 ILE H H 8.423 0.03 1 238 70 70 ILE CA C 65.770 0.4 1 239 70 70 ILE N N 119.100 0.3 1 240 71 71 ASP H H 8.809 0.03 1 241 71 71 ASP CA C 57.580 0.4 1 242 71 71 ASP CB C 40.380 0.4 1 243 71 71 ASP N N 119.600 0.3 1 244 72 72 TYR H H 8.449 0.03 1 245 72 72 TYR CA C 62.700 0.4 1 246 72 72 TYR CB C 38.570 0.4 1 247 72 72 TYR N N 119.800 0.3 1 248 73 73 ILE H H 8.289 0.03 1 249 73 73 ILE CA C 65.850 0.4 1 250 73 73 ILE CB C 38.190 0.4 1 251 73 73 ILE N N 121.100 0.3 1 252 74 74 GLU H H 8.711 0.03 1 253 74 74 GLU CA C 59.040 0.4 1 254 74 74 GLU CB C 29.440 0.4 1 255 74 74 GLU N N 117.400 0.3 1 256 75 75 LYS H H 7.673 0.03 1 257 75 75 LYS CA C 58.040 0.4 1 258 75 75 LYS CB C 32.640 0.4 1 259 75 75 LYS N N 117.200 0.3 1 260 76 76 ASN H H 7.482 0.03 1 261 76 76 ASN CA C 54.450 0.4 1 262 76 76 ASN CB C 40.140 0.4 1 263 76 76 ASN N N 115.900 0.3 1 264 77 77 ASN H H 7.972 0.03 1 265 77 77 ASN CA C 53.730 0.4 1 266 77 77 ASN CB C 38.900 0.4 1 267 77 77 ASN N N 119.200 0.3 1 268 78 78 LYS H H 8.167 0.03 1 269 78 78 LYS CA C 56.310 0.4 1 270 78 78 LYS CB C 32.880 0.4 1 271 78 78 LYS N N 122.500 0.3 1 272 79 79 GLN H H 8.017 0.03 1 273 79 79 GLN N N 126.500 0.3 1 stop_ save_