data_16506 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Back bone chemical shift assignments of the acyl-intermediates of fatty acid synthesis pathway of P. falciparum ; _BMRB_accession_number 16506 _BMRB_flat_file_name bmr16506.str _Entry_type original _Submission_date 2009-09-22 _Accession_date 2009-09-22 _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 K. . 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" 136 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-03-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16529 octanoyl-ACP 16530 decanoyl-ACP 16531 dodecanoyl-ACP 16532 tetradecanoyl-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 monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label monomer $acyl_carrier_protein PNS $PNS 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 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 16532 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 _Saveframe_category ligand _Mol_type non-polymer _Name_common "PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code . _PDB_code PNS _Molecular_mass 358.348 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 4 12:58:40 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? stop_ _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 'Plasmodium 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 'natural abundance' 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl carbons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 nitrogen ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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 58.360 0.4 1 2 6 6 ASP CB C 40.660 0.4 1 3 7 7 ASP H H 8.193 0.03 1 4 7 7 ASP CA C 57.570 0.4 1 5 7 7 ASP CB C 41.480 0.4 1 6 7 7 ASP N N 118.286 0.3 1 7 8 8 ILE H H 8.740 0.03 1 8 8 8 ILE CA C 65.850 0.4 1 9 8 8 ILE CB C 37.850 0.4 1 10 8 8 ILE N N 121.200 0.3 1 11 9 9 LYS H H 8.650 0.03 1 12 9 9 LYS CA C 61.160 0.4 1 13 9 9 LYS CB C 32.410 0.4 1 14 9 9 LYS N N 122.000 0.3 1 15 10 10 LYS H H 7.400 0.03 1 16 10 10 LYS CA C 59.710 0.4 1 17 10 10 LYS CB C 32.330 0.4 1 18 10 10 LYS N N 117.716 0.3 1 19 11 11 ILE H H 7.300 0.03 1 20 11 11 ILE CA C 64.610 0.4 1 21 11 11 ILE N N 119.400 0.3 1 22 12 12 ILE H H 8.540 0.03 1 23 12 12 ILE CA C 65.860 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 8.460 0.03 1 27 13 13 SER CA C 61.020 0.4 1 28 13 13 SER CB C 63.990 0.4 1 29 13 13 SER N N 113.600 0.3 1 30 14 14 LYS H H 7.520 0.03 1 31 14 14 LYS CA C 58.510 0.4 1 32 14 14 LYS CB C 32.480 0.4 1 33 14 14 LYS N N 118.400 0.3 1 34 15 15 GLN H H 8.160 0.03 1 35 15 15 GLN CA C 58.030 0.4 1 36 15 15 GLN CB C 29.060 0.4 1 37 15 15 GLN N N 117.100 0.3 1 38 16 16 LEU H H 8.430 0.03 1 39 16 16 LEU CA C 54.030 0.4 1 40 16 16 LEU CB C 41.640 0.4 1 41 16 16 LEU N N 113.400 0.3 1 42 17 17 SER H H 7.760 0.03 1 43 17 17 SER CA C 61.330 0.4 1 44 17 17 SER CB C 58.740 0.4 1 45 17 17 SER N N 114.200 0.3 1 46 18 18 VAL H H 7.320 0.03 1 47 18 18 VAL CA C 58.830 0.4 1 48 18 18 VAL CB C 35.130 0.4 1 49 18 18 VAL N N 115.100 0.3 1 50 19 19 GLU H H 8.800 0.03 1 51 19 19 GLU CA C 57.250 0.4 1 52 19 19 GLU CB C 29.900 0.4 1 53 19 19 GLU N N 126.200 0.3 1 54 20 20 GLU H H 8.846 0.03 1 55 20 20 GLU CA C 60.540 0.4 1 56 20 20 GLU CB C 30.070 0.4 1 57 20 20 GLU N N 122.600 0.3 1 58 21 21 ASP H H 8.380 0.03 1 59 21 21 ASP CA C 55.700 0.4 1 60 21 21 ASP CB C 40.080 0.4 1 61 21 21 ASP N N 114.100 0.3 1 62 22 22 LYS H H 7.660 0.03 1 63 22 22 LYS CA C 55.860 0.4 1 64 22 22 LYS CB C 32.700 0.4 1 65 22 22 LYS N N 117.200 0.3 1 66 23 23 ILE H H 7.410 0.03 1 67 23 23 ILE CA C 62.550 0.4 1 68 23 23 ILE CB C 37.860 0.4 1 69 23 23 ILE N N 119.800 0.3 1 70 24 24 GLN H H 8.800 0.03 1 71 24 24 GLN CA C 53.050 0.4 1 72 24 24 GLN CB C 31.000 0.4 1 73 24 24 GLN N N 125.000 0.3 1 74 25 25 MET H H 8.850 0.03 1 75 25 25 MET CA C 58.660 0.4 1 76 25 25 MET CB C 31.940 0.4 1 77 25 25 MET N N 120.100 0.3 1 78 26 26 ASN H H 7.760 0.03 1 79 26 26 ASN CA C 51.630 0.4 1 80 26 26 ASN CB C 37.730 0.4 1 81 26 26 ASN N N 109.400 0.3 1 82 27 27 SER H H 7.650 0.03 1 83 27 27 SER CA C 61.550 0.4 1 84 27 27 SER N N 117.000 0.3 1 85 28 28 ASN H H 10.340 0.03 1 86 28 28 ASN CA C 52.410 0.4 1 87 28 28 ASN CB C 40.840 0.4 1 88 28 28 ASN N N 125.900 0.3 1 89 29 29 PHE H H 7.850 0.03 1 90 29 29 PHE CA C 62.560 0.4 1 91 29 29 PHE CB C 39.000 0.4 1 92 29 29 PHE N N 125.300 0.3 1 93 30 30 THR H H 8.510 0.03 1 94 30 30 THR CA C 64.000 0.4 1 95 30 30 THR CB C 69.300 0.4 1 96 30 30 THR N N 109.700 0.3 1 97 31 31 LYS H H 8.360 0.03 1 98 31 31 LYS CA C 58.660 0.4 1 99 31 31 LYS CB C 33.520 0.4 1 100 31 31 LYS N N 121.100 0.3 1 101 32 32 ASP H H 8.180 0.03 1 102 32 32 ASP CA C 55.920 0.4 1 103 32 32 ASP CB C 42.580 0.4 1 104 32 32 ASP N N 113.400 0.3 1 105 33 33 LEU H H 7.080 0.03 1 106 33 33 LEU CA C 54.310 0.4 1 107 33 33 LEU CB C 41.790 0.4 1 108 33 33 LEU N N 114.300 0.3 1 109 34 34 GLY H H 7.260 0.03 1 110 34 34 GLY CA C 46.640 0.4 1 111 34 34 GLY N N 105.500 0.3 1 112 35 35 ALA H H 8.270 0.03 1 113 35 35 ALA CA C 52.290 0.4 1 114 35 35 ALA CB C 19.980 0.4 1 115 35 35 ALA N N 122.200 0.3 1 116 36 36 ASP H H 9.290 0.03 1 117 36 36 ASP CA C 51.790 0.4 1 118 36 36 ASP CB C 41.950 0.4 1 119 36 36 ASP N N 123.300 0.3 1 120 37 37 SER H H 8.670 0.03 1 121 37 37 SER CA C 60.980 0.4 1 122 37 37 SER CB C 65.610 0.4 1 123 37 37 SER N N 112.500 0.3 1 124 38 38 LEU H H 7.870 0.03 1 125 38 38 LEU N N 123.600 0.3 1 126 40 40 LEU CA C 58.190 0.4 1 127 41 41 VAL H H 7.397 0.03 1 128 41 41 VAL CA C 66.790 0.4 1 129 41 41 VAL CB C 31.940 0.4 1 130 41 41 VAL N N 118.590 0.3 1 131 42 42 GLU H H 7.760 0.03 1 132 42 42 GLU CA C 59.440 0.4 1 133 42 42 GLU CB C 29.160 0.4 1 134 42 42 GLU N N 118.500 0.3 1 135 43 43 LEU H H 8.600 0.03 1 136 43 43 LEU CA C 58.210 0.4 1 137 43 43 LEU CB C 42.020 0.4 1 138 43 43 LEU N N 122.400 0.3 1 139 44 44 ILE H H 8.290 0.03 1 140 44 44 ILE CA C 64.830 0.4 1 141 44 44 ILE N N 119.800 0.3 1 142 45 45 MET H H 7.753 0.03 1 143 45 45 MET CA C 59.290 0.4 1 144 45 45 MET CB C 33.020 0.4 1 145 45 45 MET N N 117.605 0.3 1 146 46 46 ALA H H 7.970 0.03 1 147 46 46 ALA CA C 55.120 0.4 1 148 46 46 ALA CB C 18.650 0.4 1 149 46 46 ALA N N 121.900 0.3 1 150 47 47 LEU H H 8.520 0.03 1 151 47 47 LEU CA C 58.110 0.4 1 152 47 47 LEU CB C 41.960 0.4 1 153 47 47 LEU N N 119.800 0.3 1 154 48 48 GLU H H 8.540 0.03 1 155 48 48 GLU CA C 60.070 0.4 1 156 48 48 GLU CB C 30.270 0.4 1 157 48 48 GLU N N 118.900 0.3 1 158 49 49 GLU H H 7.860 0.03 1 159 49 49 GLU CA C 58.660 0.4 1 160 49 49 GLU CB C 30.150 0.4 1 161 49 49 GLU N N 117.000 0.3 1 162 50 50 LYS H H 8.010 0.03 1 163 50 50 LYS CA C 57.580 0.4 1 164 50 50 LYS CB C 32.260 0.4 1 165 50 50 LYS N N 117.600 0.3 1 166 51 51 PHE H H 8.070 0.03 1 167 51 51 PHE CA C 58.050 0.4 1 168 51 51 PHE CB C 39.460 0.4 1 169 51 51 PHE N N 112.200 0.3 1 170 52 52 ASN H H 7.900 0.03 1 171 52 52 ASN CA C 54.530 0.4 1 172 52 52 ASN CB C 37.010 0.4 1 173 52 52 ASN N N 118.100 0.3 1 174 53 53 VAL H H 7.604 0.03 1 175 53 53 VAL CA C 59.000 0.4 1 176 53 53 VAL CB C 35.690 0.4 1 177 53 53 VAL N N 109.828 0.3 1 178 54 54 THR H H 8.430 0.03 1 179 54 54 THR CA C 61.320 0.4 1 180 54 54 THR CB C 70.380 0.4 1 181 54 54 THR N N 116.900 0.3 1 182 55 55 ILE H H 9.770 0.03 1 183 55 55 ILE CA C 60.940 0.4 1 184 55 55 ILE CB C 38.160 0.4 1 185 55 55 ILE N N 129.600 0.3 1 186 56 56 SER H H 8.927 0.03 1 187 56 56 SER CA C 57.580 0.4 1 188 56 56 SER CB C 64.770 0.4 1 189 56 56 SER N N 124.400 0.3 1 190 57 57 ASP H H 8.830 0.03 1 191 57 57 ASP CA C 57.740 0.4 1 192 57 57 ASP CB C 39.580 0.4 1 193 57 57 ASP N N 121.600 0.3 1 194 58 58 GLN H H 8.130 0.03 1 195 58 58 GLN CA C 58.670 0.4 1 196 58 58 GLN CB C 28.500 0.4 1 197 58 58 GLN N N 116.300 0.3 1 198 59 59 ASP H H 7.690 0.03 1 199 59 59 ASP CA C 56.790 0.4 1 200 59 59 ASP CB C 40.460 0.4 1 201 59 59 ASP N N 120.400 0.3 1 202 60 60 ALA H H 8.490 0.03 1 203 60 60 ALA CA C 55.210 0.4 1 204 60 60 ALA CB C 18.180 0.4 1 205 60 60 ALA N N 122.600 0.3 1 206 61 61 LEU H H 7.120 0.03 1 207 61 61 LEU CA C 56.480 0.4 1 208 61 61 LEU CB C 42.400 0.4 1 209 61 61 LEU N N 114.400 0.3 1 210 62 62 LYS H H 7.280 0.03 1 211 62 62 LYS CA C 55.550 0.4 1 212 62 62 LYS CB C 32.760 0.4 1 213 62 62 LYS N N 115.400 0.3 1 214 63 63 ILE H H 7.320 0.03 1 215 63 63 ILE CA C 61.190 0.4 1 216 63 63 ILE CB C 36.950 0.4 1 217 63 63 ILE N N 121.600 0.3 1 218 64 64 ASN H H 9.120 0.03 1 219 64 64 ASN CA C 54.910 0.4 1 220 64 64 ASN CB C 41.950 0.4 1 221 64 64 ASN N N 123.500 0.3 1 222 65 65 THR H H 8.390 0.03 1 223 65 65 THR CA C 58.490 0.4 1 224 65 65 THR CB C 74.060 0.4 1 225 65 65 THR N N 110.300 0.3 1 226 66 66 VAL H H 7.740 0.03 1 227 66 66 VAL CA C 67.600 0.4 1 228 66 66 VAL N N 120.700 0.3 1 229 67 67 GLN H H 8.270 0.03 1 230 67 67 GLN CA C 58.810 0.4 1 231 67 67 GLN CB C 28.420 0.4 1 232 67 67 GLN N N 119.200 0.3 1 233 68 68 ASP H H 7.850 0.03 1 234 68 68 ASP CA C 57.570 0.4 1 235 68 68 ASP CB C 42.260 0.4 1 236 68 68 ASP N N 118.100 0.3 1 237 69 69 ALA H H 7.910 0.03 1 238 69 69 ALA CA C 55.510 0.4 1 239 69 69 ALA CB C 17.410 0.4 1 240 69 69 ALA N N 122.500 0.3 1 241 70 70 ILE H H 8.360 0.03 1 242 70 70 ILE CA C 65.880 0.4 1 243 70 70 ILE CB C 37.850 0.4 1 244 70 70 ILE N N 118.700 0.3 1 245 71 71 ASP H H 8.820 0.03 1 246 71 71 ASP CA C 57.570 0.4 1 247 71 71 ASP CB C 40.380 0.4 1 248 71 71 ASP N N 119.200 0.3 1 249 72 72 TYR H H 7.880 0.03 1 250 72 72 TYR CA C 62.570 0.4 1 251 72 72 TYR CB C 38.650 0.4 1 252 72 72 TYR N N 119.500 0.3 1 253 73 73 ILE H H 8.240 0.03 1 254 73 73 ILE CA C 64.450 0.4 1 255 73 73 ILE CB C 37.400 0.4 1 256 73 73 ILE N N 120.600 0.3 1 257 74 74 GLU H H 8.660 0.03 1 258 74 74 GLU CA C 58.790 0.4 1 259 74 74 GLU CB C 29.360 0.4 1 260 74 74 GLU N N 117.900 0.3 1 261 75 75 LYS H H 7.660 0.03 1 262 75 75 LYS CA C 58.070 0.4 1 263 75 75 LYS CB C 32.730 0.4 1 264 75 75 LYS N N 117.200 0.3 1 265 76 76 ASN H H 7.570 0.03 1 266 76 76 ASN CA C 54.770 0.4 1 267 76 76 ASN CB C 39.950 0.4 1 268 76 76 ASN N N 116.100 0.3 1 269 77 77 ASN H H 8.020 0.03 1 270 77 77 ASN CA C 53.650 0.4 1 271 77 77 ASN CB C 38.910 0.4 1 272 77 77 ASN N N 119.200 0.3 1 273 78 78 LYS H H 8.160 0.03 1 274 78 78 LYS CA C 56.260 0.4 1 275 78 78 LYS CB C 32.900 0.4 1 276 78 78 LYS N N 122.400 0.3 1 277 79 79 GLN H H 8.020 0.03 1 278 79 79 GLN N N 126.600 0.3 1 stop_ save_