data_6516 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the holo-acyl carrier protein (PfACP) from malaria parasite Plasmodium falciparum ; _BMRB_accession_number 6516 _BMRB_flat_file_name bmr6516.str _Entry_type original _Submission_date 2005-02-19 _Accession_date 2005-02-21 _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 Sharma Alok Kumar . 2 Sharma Shailendra Kumar . 3 Surolia Namita . . 4 Sarma Siddhartha P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 352 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-27 'addition of minor form' . . 2005-11-09 'update shift table' . . 2005-10-10 'update shift table' . . 2005-09-01 'original release' . . stop_ _Original_release_date 2005-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Assignment of the Holo-ACP from Malaria Parasite Plasmodium Falciparum' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16132833 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok Kumar . 2 Sharma Shailendra Kumar . 3 Surolia Namita . . 4 Sarma Siddhartha P. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 260 _Page_last 260 _Year 2005 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_cited_references_within_the_entry_1 _Saveframe_category citation _Citation_full . _Citation_title ; Solution Structure and Backbone Dynamics of the Holo Form of the Frenolicin Acyl Carrier Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Qing . . 2 Khosla Chaitan . . 3 Puglisi Joseph D. . 4 Liu Corey W. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 42 _Journal_issue 16 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 4648 _Page_last 4657 _Year 2003 _Details . save_ save_reference_cited_withih_the_entry_2 _Saveframe_category citation _Citation_full . _Citation_title ; Heteronuclear multidimensional NMR experiments for the structure determination of proteins in solution employing pulsed field gradients ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sattler Michael . . 2 Schleucher jurgen . . 3 Griesinger Christian . . stop_ _Journal_abbreviation 'Prog. Nucl. Magn. Reson. Spectrosc.' _Journal_name_full . _Journal_volume 34 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 93 _Page_last 158 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holo-acyl carrier protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Polypeptide from Plasmodium falciparum, major conformer' $Polypeptide_from_Plasmodium_falciparum 'Polypeptide from Plasmodium falciparum, minor conformer' $Polypeptide_from_Plasmodium_falciparum '4'-phosphopantetheine prosthetic group, major conformer' $PNS '4'-phosphopantetheine prosthetic group, minor conformer' $PNS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details 'holo-Acyl Carrier Protein from Plasmodium falciparum' save_ ######################## # Monomeric polymers # ######################## save_Polypeptide_from_Plasmodium_falciparum _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'holo-acyl carrier protein from Plasmodium falciparum' _Molecular_mass 9006.2 _Mol_thiol_state 'all free' _Details . ############################## # 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 2015-01-28 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 3.26e-45 BMRB 16529 acyl_carrier_protein 100.00 79 100.00 100.00 3.26e-45 BMRB 16530 acyl_carrier_protein 100.00 79 100.00 100.00 3.26e-45 BMRB 16531 acyl_carrier_protein 100.00 79 100.00 100.00 3.26e-45 BMRB 16532 acyl_carrier_protein 100.00 79 100.00 100.00 3.26e-45 BMRB 16533 acyl_carrier_protein 100.00 79 100.00 100.00 3.26e-45 BMRB 16661 TP-ACP 100.00 121 100.00 100.00 7.32e-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 3.26e-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 3.26e-45 PDB 3GZL "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" 100.00 81 100.00 100.00 2.48e-45 PDB 3GZM "Crystal Structure Of Holo Pfacp Reduced Monomer" 100.00 81 100.00 100.00 2.48e-45 EMBL CDO62314 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 100.00 100.00 1.33e-44 GB AAC63959 "acyl carrier protein precursor [Plasmodium falciparum]" 100.00 137 100.00 100.00 1.26e-44 GB AAC71866 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.26e-44 GB ETW20884 "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 100.00 128 100.00 100.00 7.55e-45 GB ETW27965 "acyl carrier protein [Plasmodium falciparum FCH/4]" 100.00 295 100.00 100.00 3.01e-43 GB ETW39040 "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" 100.00 137 100.00 100.00 1.25e-44 REF XP_001349595 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.26e-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 Tue Aug 2 14:27:05 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 $Polypeptide_from_Plasmodium_falciparum 'Plasmodium falciparum' 5833 Eukaryota Metazoa 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 $Polypeptide_from_Plasmodium_falciparum 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Polypeptide_from_Plasmodium_falciparum 1.2 mM 1.2 1.4 '[U-98% 13C; U-98% 15N]' $PNS 1.2 mM 1.2 1.4 '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_software_2 _Saveframe_category software _Name ANSIG _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_700_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '700 MHz' _Details 'Bruker Avance 700 MHz at Biomolecular NMR Facility, IISC.,Bangalore-12,India' save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_C(CCO)HN_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CCO)HN _Sample_label $sample_1 save_ save_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label $sample_1 save_ save_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_1H-15N_3D_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N 3D NOESY' _Sample_label $sample_1 save_ save_1H-13C_3D_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C 3D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 300 2.0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Polypeptide from Plasmodium falciparum, major conformer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LEU H H 9.162 0.01 1 2 1 1 LEU HA H 4.415 0.01 1 3 1 1 LEU HB2 H 1.803 0.01 2 4 1 1 LEU HB3 H 1.561 0.01 2 5 1 1 LEU HG H 1.672 0.01 1 6 1 1 LEU HD1 H 0.931 0.01 2 7 1 1 LEU HD2 H 0.713 0.01 2 8 1 1 LEU CA C 55.59 0.30 1 9 1 1 LEU CB C 42.25 0.30 1 10 1 1 LEU CG C 27.2 0.30 1 11 1 1 LEU CD1 C 25.01 0.30 2 12 1 1 LEU CD2 C 23.75 0.30 2 13 1 1 LEU N N 127.26 0.25 1 14 2 2 LYS H H 8.639 0.01 1 15 2 2 LYS HA H 4.273 0.01 1 16 2 2 LYS HB2 H 1.892 0.01 2 17 2 2 LYS HB3 H 1.889 0.01 2 18 2 2 LYS HG2 H 1.523 0.01 2 19 2 2 LYS HG3 H 1.517 0.01 2 20 2 2 LYS HD2 H 1.737 0.01 2 21 2 2 LYS HD3 H 1.717 0.01 2 22 2 2 LYS HE2 H 3.044 0.01 1 23 2 2 LYS HE3 H 3.044 0.01 1 24 2 2 LYS C C 177.44 0.12 1 25 2 2 LYS CA C 58.12 0.30 1 26 2 2 LYS CB C 33.01 0.30 1 27 2 2 LYS CG C 24.84 0.30 1 28 2 2 LYS CD C 29.02 0.30 1 29 2 2 LYS CE C 42.02 0.30 1 30 2 2 LYS N N 123.61 0.25 1 31 3 3 SER H H 8.42 0.01 1 32 3 3 SER HA H 4.497 0.01 1 33 3 3 SER HB2 H 4.123 0.01 2 34 3 3 SER HB3 H 3.929 0.01 2 35 3 3 SER C C 177.41 0.12 1 36 3 3 SER CA C 59.34 0.30 1 37 3 3 SER CB C 63.23 0.30 1 38 3 3 SER N N 114.81 0.25 1 39 4 4 THR H H 7.942 0.01 1 40 4 4 THR HA H 3.88 0.01 1 41 4 4 THR HB H 4.136 0.01 1 42 4 4 THR HG2 H 1.155 0.01 1 43 4 4 THR C C 175.55 0.12 1 44 4 4 THR CA C 66.24 0.30 1 45 4 4 THR CB C 68.04 0.30 1 46 4 4 THR CG2 C 22.19 0.30 1 47 4 4 THR N N 119.03 0.25 1 48 5 5 PHE H H 8.353 0.01 1 49 5 5 PHE HA H 4.38 0.01 1 50 5 5 PHE HB2 H 3.259 0.01 2 51 5 5 PHE HB3 H 3.095 0.01 2 52 5 5 PHE HD1 H 7.21 0.01 2 53 5 5 PHE HD2 H 7.21 0.01 2 54 5 5 PHE HE1 H 7.104 0.01 2 55 5 5 PHE HE2 H 7.104 0.01 2 56 5 5 PHE C C 176.23 0.12 1 57 5 5 PHE CA C 59.41 0.30 1 58 5 5 PHE CB C 38.72 0.30 1 59 5 5 PHE N N 120.42 0.25 1 60 6 6 ASP H H 8.35 0.01 1 61 6 6 ASP HA H 4.024 0.01 1 62 6 6 ASP HB2 H 2.744 0.01 2 63 6 6 ASP HB3 H 2.622 0.01 2 64 6 6 ASP C C 176.46 0.12 1 65 6 6 ASP CA C 57.94 0.30 1 66 6 6 ASP CB C 40.35 0.30 1 67 6 6 ASP N N 119.51 0.25 1 68 7 7 ASP H H 8.237 0.01 1 69 7 7 ASP HA H 4.524 0.01 1 70 7 7 ASP HB2 H 3.097 0.01 2 71 7 7 ASP HB3 H 2.492 0.01 2 72 7 7 ASP C C 177.51 0.12 1 73 7 7 ASP CA C 57.7 0.30 1 74 7 7 ASP CB C 41.31 0.30 1 75 7 7 ASP N N 119.05 0.25 1 76 8 8 ILE H H 8.693 0.01 1 77 8 8 ILE HA H 3.898 0.01 1 78 8 8 ILE HB H 2.052 0.01 1 79 8 8 ILE HG12 H 1.155 0.01 2 80 8 8 ILE HG13 H 1.048 0.01 2 81 8 8 ILE HG2 H 1.05 0.01 1 82 8 8 ILE HD1 H 0.743 0.01 1 83 8 8 ILE C C 179.85 0.12 1 84 8 8 ILE CA C 66.02 0.30 1 85 8 8 ILE CB C 37.73 0.30 1 86 8 8 ILE CG1 C 27.33 0.30 1 87 8 8 ILE CG2 C 17.3 0.30 1 88 8 8 ILE CD1 C 14.68 0.30 1 89 8 8 ILE N N 121.4 0.25 1 90 9 9 LYS H H 8.611 0.01 1 91 9 9 LYS HA H 3.71 0.01 1 92 9 9 LYS HB2 H 1.873 0.01 2 93 9 9 LYS HB3 H 1.754 0.01 2 94 9 9 LYS HG2 H 1.492 0.01 1 95 9 9 LYS HG3 H 1.492 0.01 1 96 9 9 LYS HD2 H 1.698 0.01 2 97 9 9 LYS HD3 H 1.328 0.01 2 98 9 9 LYS HE2 H 3.001 0.01 1 99 9 9 LYS HE3 H 3.001 0.01 1 100 9 9 LYS C C 177.67 0.12 1 101 9 9 LYS CA C 61.22 0.30 1 102 9 9 LYS CB C 32.33 0.30 1 103 9 9 LYS CG C 25.81 0.30 1 104 9 9 LYS CD C 29.82 0.30 1 105 9 9 LYS CE C 41.96 0.30 1 106 9 9 LYS N N 121.83 0.25 1 107 10 10 LYS H H 7.361 0.01 1 108 10 10 LYS HA H 3.954 0.01 1 109 10 10 LYS HB2 H 1.944 0.01 2 110 10 10 LYS HB3 H 1.9 0.01 2 111 10 10 LYS HG2 H 1.605 0.01 2 112 10 10 LYS HG3 H 1.569 0.01 2 113 10 10 LYS HD2 H 1.68 0.01 2 114 10 10 LYS HD3 H 1.637 0.01 2 115 10 10 LYS HE2 H 2.987 0.01 1 116 10 10 LYS HE3 H 2.987 0.01 1 117 10 10 LYS C C 178.10 0.12 1 118 10 10 LYS CA C 59.61 0.30 1 119 10 10 LYS CB C 32.42 0.30 1 120 10 10 LYS CG C 25.02 0.30 1 121 10 10 LYS CD C 28.84 0.30 1 122 10 10 LYS CE C 41.27 0.30 1 123 10 10 LYS N N 117.59 0.25 1 124 11 11 ILE H H 7.315 0.01 1 125 11 11 ILE HA H 3.74 0.01 1 126 11 11 ILE HB H 1.984 0.01 1 127 11 11 ILE HG12 H 1.759 0.01 2 128 11 11 ILE HG13 H 1.197 0.01 2 129 11 11 ILE HG2 H 0.79 0.01 2 130 11 11 ILE HD1 H 0.86 0.01 2 131 11 11 ILE C C 179.33 0.12 1 132 11 11 ILE CA C 64.65 0.30 1 133 11 11 ILE CB C 38.89 0.30 1 134 11 11 ILE CG1 C 29.07 0.30 1 135 11 11 ILE CG2 C 18.37 0.30 1 136 11 11 ILE CD1 C 13.53 0.30 1 137 11 11 ILE N N 119.51 0.25 1 138 12 12 ILE H H 8.514 0.01 1 139 12 12 ILE HA H 3.409 0.01 1 140 12 12 ILE HB H 1.889 0.01 1 141 12 12 ILE HG12 H 1.528 0.01 2 142 12 12 ILE HG13 H 1.316 0.01 2 143 12 12 ILE HG2 H 0.891 0.01 2 144 12 12 ILE HD1 H 0.874 0.01 2 145 12 12 ILE C C 178.29 0.12 1 146 12 12 ILE CA C 65.78 0.30 1 147 12 12 ILE CB C 38.38 0.30 1 148 12 12 ILE CG1 C 24.83 0.30 1 149 12 12 ILE CG2 C 19.25 0.30 1 150 12 12 ILE CD1 C 12.87 0.30 1 151 12 12 ILE N N 119.48 0.25 1 152 13 13 SER H H 8.427 0.01 1 153 13 13 SER HA H 4.282 0.01 1 154 13 13 SER HB2 H 3.931 0.01 2 155 13 13 SER HB3 H 3.896 0.01 2 156 13 13 SER C C 177.01 0.12 1 157 13 13 SER CA C 61.11 0.30 1 158 13 13 SER CB C 63.87 0.30 1 159 13 13 SER N N 113.5 0.25 1 160 14 14 LYS H H 7.487 0.01 1 161 14 14 LYS HA H 4.144 0.01 1 162 14 14 LYS HB2 H 1.94 0.01 1 163 14 14 LYS HB3 H 1.94 0.01 1 164 14 14 LYS HG2 H 1.464 0.01 2 165 14 14 LYS HG3 H 1.368 0.01 2 166 14 14 LYS HD2 H 1.678 0.01 1 167 14 14 LYS HD3 H 1.676 0.01 1 168 14 14 LYS HE2 H 2.858 0.01 2 169 14 14 LYS HE3 H 2.964 0.01 2 170 14 14 LYS C C 177.41 0.12 1 171 14 14 LYS CA C 58.62 0.30 1 172 14 14 LYS CB C 32.63 0.30 1 173 14 14 LYS CG C 25.08 0.30 1 174 14 14 LYS CD C 29.17 0.30 1 175 14 14 LYS CE C 42.18 0.30 1 176 14 14 LYS N N 118.48 0.25 1 177 15 15 GLN H H 8.142 0.01 1 178 15 15 GLN HA H 3.999 0.01 1 179 15 15 GLN HB2 H 2.156 0.01 2 180 15 15 GLN HB3 H 2.058 0.01 2 181 15 15 GLN HG2 H 2.417 0.01 2 182 15 15 GLN HG3 H 2.386 0.01 2 183 15 15 GLN HE21 H 7.568 0.01 2 184 15 15 GLN HE22 H 6.87 0.01 2 185 15 15 GLN C C 178.75 0.12 1 186 15 15 GLN CA C 58.2 0.30 1 187 15 15 GLN CB C 28.86 0.30 1 188 15 15 GLN CG C 33.59 0.30 1 189 15 15 GLN N N 117.17 0.25 1 190 15 15 GLN NE2 N 112.5 0.25 1 191 16 16 LEU H H 8.378 0.01 1 192 16 16 LEU HA H 4.58 0.01 1 193 16 16 LEU HB2 H 1.747 0.01 1 194 16 16 LEU HB3 H 1.747 0.01 1 195 16 16 LEU HG H 1.667 0.01 2 196 16 16 LEU HD1 H 0.91 0.01 2 197 16 16 LEU HD2 H 0.786 0.01 2 198 16 16 LEU C C 177.26 0.12 1 199 16 16 LEU CA C 53.99 0.30 1 200 16 16 LEU CB C 41.62 0.30 1 201 16 16 LEU CG C 27.16 0.30 1 202 16 16 LEU CD1 C 22.84 0.30 2 203 16 16 LEU CD2 C 22.79 0.30 2 204 16 16 LEU N N 113.24 0.25 1 205 17 17 SER H H 7.722 0.01 1 206 17 17 SER HA H 4.136 0.01 1 207 17 17 SER HB2 H 4.103 0.01 1 208 17 17 SER HB3 H 4.043 0.01 1 209 17 17 SER C C 176.18 0.12 1 210 17 17 SER CA C 58.77 0.30 1 211 17 17 SER CB C 61.11 0.30 1 212 17 17 SER N N 113.86 0.25 1 213 18 18 VAL H H 7.306 0.01 1 214 18 18 VAL HA H 4.51 0.01 1 215 18 18 VAL HB H 1.851 0.01 1 216 18 18 VAL HG1 H 0.88 0.01 2 217 18 18 VAL HG2 H 0.891 0.01 2 218 18 18 VAL C C 173.82 0.12 1 219 18 18 VAL CA C 58.78 0.30 1 220 18 18 VAL CB C 35.15 0.30 1 221 18 18 VAL CG1 C 24.7 0.30 2 222 18 18 VAL CG2 C 21.56 0.30 2 223 18 18 VAL N N 115.08 0.25 1 224 19 19 GLU H H 8.773 0.01 1 225 19 19 GLU HA H 4.103 0.01 1 226 19 19 GLU HB2 H 2.154 0.01 2 227 19 19 GLU HB3 H 1.887 0.01 2 228 19 19 GLU HG2 H 2.363 0.01 1 229 19 19 GLU HG3 H 2.363 0.01 1 230 19 19 GLU C C 174.59 0.12 1 231 19 19 GLU CA C 57.14 0.30 1 232 19 19 GLU CB C 29.94 0.30 1 233 19 19 GLU CG C 36.85 0.30 1 234 19 19 GLU N N 126.18 0.25 1 235 20 20 GLU H H 8.814 0.01 1 236 20 20 GLU HA H 3.71 0.01 1 237 20 20 GLU HB2 H 2.091 0.01 2 238 20 20 GLU HB3 H 2.002 0.01 2 239 20 20 GLU HG2 H 2.378 0.01 1 240 20 20 GLU HG3 H 2.378 0.01 1 241 20 20 GLU C C 177.90 0.12 1 242 20 20 GLU CA C 60.62 0.30 1 243 20 20 GLU CB C 30.02 0.30 1 244 20 20 GLU CG C 37 0.30 1 245 20 20 GLU N N 122.62 0.25 1 246 21 21 ASP H H 8.381 0.01 1 247 21 21 ASP HA H 4.38 0.01 1 248 21 21 ASP HB2 H 2.653 0.01 2 249 21 21 ASP HB3 H 2.34 0.01 2 250 21 21 ASP C C 178.27 0.12 1 251 21 21 ASP CA C 55.67 0.30 1 252 21 21 ASP CB C 40.08 0.30 1 253 21 21 ASP N N 114.24 0.25 1 254 22 22 LYS H H 7.644 0.01 1 255 22 22 LYS HA H 4.234 0.01 1 256 22 22 LYS HB2 H 1.899 0.01 1 257 22 22 LYS HB3 H 1.899 0.01 1 258 22 22 LYS HG2 H 1.483 0.01 2 259 22 22 LYS HG3 H 1.399 0.01 2 260 22 22 LYS HD2 H 1.645 0.01 1 261 22 22 LYS HD3 H 1.645 0.01 1 262 22 22 LYS HE2 H 2.997 0.01 1 263 22 22 LYS HE3 H 2.997 0.01 1 264 22 22 LYS C C 177.04 0.12 1 265 22 22 LYS CA C 55.89 0.30 1 266 22 22 LYS CB C 32.62 0.30 1 267 22 22 LYS CG C 25.75 0.30 1 268 22 22 LYS CD C 29.06 0.30 1 269 22 22 LYS CE C 42.3 0.30 1 270 22 22 LYS N N 117.2 0.25 1 271 23 23 ILE H H 7.401 0.01 1 272 23 23 ILE HA H 3.75 0.01 1 273 23 23 ILE HB H 1.927 0.01 1 274 23 23 ILE HG12 H 1.449 0.01 2 275 23 23 ILE HG13 H 1.335 0.01 2 276 23 23 ILE HG2 H 0.894 0.01 2 277 23 23 ILE HD1 H 0.682 0.01 2 278 23 23 ILE C C 176.07 0.12 1 279 23 23 ILE CA C 62.56 0.30 1 280 23 23 ILE CB C 38.06 0.30 1 281 23 23 ILE CG1 C 28.61 0.30 1 282 23 23 ILE CG2 C 19.31 0.30 1 283 23 23 ILE CD1 C 10.98 0.30 1 284 23 23 ILE N N 119.74 0.25 1 285 24 24 GLN H H 8.755 0.01 1 286 24 24 GLN HA H 4.903 0.01 1 287 24 24 GLN HB2 H 1.996 0.01 1 288 24 24 GLN HB3 H 1.996 0.01 1 289 24 24 GLN HG2 H 2.34 0.01 2 290 24 24 GLN HG3 H 2.284 0.01 2 291 24 24 GLN HE21 H 7.132 0.01 2 292 24 24 GLN HE22 H 6.751 0.01 2 293 24 24 GLN C C 173.92 0.12 1 294 24 24 GLN CA C 52.97 0.30 1 295 24 24 GLN CB C 31.01 0.30 1 296 24 24 GLN CG C 33.35 0.30 1 297 24 24 GLN N N 124.98 0.25 1 298 24 24 GLN NE2 N 112.28 0.25 1 299 25 25 MET H H 8.844 0.01 1 300 25 25 MET HA H 3.834 0.01 1 301 25 25 MET HB2 H 1.912 0.01 2 302 25 25 MET HB3 H 1.879 0.01 2 303 25 25 MET HG2 H 2.615 0.01 2 304 25 25 MET HG3 H 2.194 0.01 2 305 25 25 MET HE H 2.068 0.01 2 306 25 25 MET C C 176.99 0.12 1 307 25 25 MET CA C 58.71 0.30 1 308 25 25 MET CB C 31.52 0.30 1 309 25 25 MET CG C 30.92 0.30 1 310 25 25 MET CE C 16.99 0.30 1 311 25 25 MET N N 119.96 0.25 1 312 26 26 ASN H H 7.749 0.01 1 313 26 26 ASN HA H 4.756 0.01 1 314 26 26 ASN HB2 H 2.981 0.01 2 315 26 26 ASN HB3 H 2.699 0.01 2 316 26 26 ASN HD21 H 7.478 0.01 2 317 26 26 ASN HD22 H 6.738 0.01 2 318 26 26 ASN C C 175.40 0.12 1 319 26 26 ASN CA C 51.51 0.30 1 320 26 26 ASN CB C 37.93 0.30 1 321 26 26 ASN N N 109.3 0.25 1 322 26 26 ASN ND2 N 111.29 0.25 1 323 27 27 SER H H 7.641 0.01 1 324 27 27 SER HA H 4.138 0.01 1 325 27 27 SER HB2 H 3.883 0.01 2 326 27 27 SER HB3 H 3.598 0.01 2 327 27 27 SER C C 176.01 0.12 1 328 27 27 SER CA C 61.38 0.30 1 329 27 27 SER CB C 63.11 0.30 1 330 27 27 SER N N 116.95 0.25 1 331 28 28 ASN H H 10.344 0.01 1 332 28 28 ASN HA H 4.821 0.01 1 333 28 28 ASN HB2 H 2.754 0.01 2 334 28 28 ASN HB3 H 2.607 0.01 2 335 28 28 ASN HD21 H 7.955 0.01 2 336 28 28 ASN HD22 H 7.356 0.01 2 337 28 28 ASN C C 172.27 0.12 1 338 28 28 ASN CA C 52.46 0.30 1 339 28 28 ASN CB C 40.87 0.30 1 340 28 28 ASN N N 126.13 0.25 1 341 28 28 ASN ND2 N 115.16 0.25 1 342 29 29 PHE H H 7.947 0.01 1 343 29 29 PHE HA H 4.037 0.01 1 344 29 29 PHE HB2 H 3.179 0.01 2 345 29 29 PHE HB3 H 2.889 0.01 2 346 29 29 PHE HD1 H 6.98 0.01 1 347 29 29 PHE HD2 H 6.98 0.01 1 348 29 29 PHE HE1 H 6.742 0.01 1 349 29 29 PHE HE2 H 6.742 0.01 1 350 29 29 PHE HZ H 6.891 0.01 1 351 29 29 PHE C C 177.68 0.12 1 352 29 29 PHE CA C 62.24 0.30 1 353 29 29 PHE CB C 38.73 0.30 1 354 29 29 PHE N N 124.04 0.25 1 355 30 30 THR H H 8.497 0.01 1 356 30 30 THR HA H 4.625 0.01 1 357 30 30 THR HB H 4.228 0.01 1 358 30 30 THR HG2 H 1.296 0.01 1 359 30 30 THR C C 176.21 0.12 1 360 30 30 THR CA C 64.04 0.30 1 361 30 30 THR CB C 69.33 0.30 1 362 30 30 THR CG2 C 21.73 0.30 1 363 30 30 THR N N 109.79 0.25 1 364 31 31 LYS H H 8.34 0.01 1 365 31 31 LYS HA H 4.143 0.01 1 366 31 31 LYS HB2 H 1.734 0.01 1 367 31 31 LYS HB3 H 1.734 0.01 1 368 31 31 LYS HG2 H 1.486 0.01 2 369 31 31 LYS HG3 H 1.385 0.01 2 370 31 31 LYS HD2 H 1.636 0.01 1 371 31 31 LYS HD3 H 1.636 0.01 1 372 31 31 LYS HE2 H 2.996 0.01 1 373 31 31 LYS HE3 H 2.996 0.01 1 374 31 31 LYS C C 177.04 0.12 1 375 31 31 LYS CA C 58.83 0.30 1 376 31 31 LYS CB C 33.39 0.30 1 377 31 31 LYS CG C 25.45 0.30 1 378 31 31 LYS CD C 29.41 0.30 1 379 31 31 LYS CE C 42.15 0.30 1 380 31 31 LYS N N 120.93 0.25 1 381 32 32 ASP H H 8.178 0.01 1 382 32 32 ASP HA H 5.004 0.01 1 383 32 32 ASP HB2 H 2.952 0.01 2 384 32 32 ASP HB3 H 2.882 0.01 2 385 32 32 ASP C C 177.54 0.12 1 386 32 32 ASP CA C 56.04 0.30 1 387 32 32 ASP CB C 42.62 0.30 1 388 32 32 ASP N N 113.43 0.25 1 389 33 33 LEU H H 7.063 0.01 1 390 33 33 LEU HA H 4.598 0.01 1 391 33 33 LEU HB2 H 2.338 0.01 2 392 33 33 LEU HB3 H 1.723 0.01 2 393 33 33 LEU HG H 1.476 0.01 1 394 33 33 LEU HD1 H 0.83 0.01 2 395 33 33 LEU HD2 H 0.808 0.01 2 396 33 33 LEU C C 177.51 0.12 1 397 33 33 LEU CA C 54.19 0.30 1 398 33 33 LEU CB C 42.16 0.30 1 399 33 33 LEU CG C 28.68 0.30 1 400 33 33 LEU CD1 C 26.77 0.30 2 401 33 33 LEU CD2 C 22.52 0.30 2 402 33 33 LEU N N 114.37 0.25 1 403 34 34 GLY H H 7.237 0.01 1 404 34 34 GLY HA2 H 3.955 0.01 2 405 34 34 GLY HA3 H 3.87 0.01 2 406 34 34 GLY C C 176.66 0.12 1 407 34 34 GLY CA C 46.62 0.30 1 408 34 34 GLY N N 105.52 0.25 1 409 35 35 ALA H H 8.247 0.01 1 410 35 35 ALA HA H 4.449 0.01 1 411 35 35 ALA HB H 1.189 0.01 1 412 35 35 ALA C C 174.38 0.12 1 413 35 35 ALA CA C 52.33 0.30 1 414 35 35 ALA CB C 19.86 0.30 1 415 35 35 ALA N N 122.08 0.25 1 416 36 36 ASP H H 9.461 0.01 1 417 36 36 ASP HA H 4.91 0.01 1 418 36 36 ASP HB2 H 2.887 0.01 2 419 36 36 ASP HB3 H 3.094 0.01 2 420 36 36 ASP CA C 51.76 0.30 1 421 36 36 ASP CB C 41.85 0.30 1 422 36 36 ASP N N 124.4 0.25 1 423 37 37 SER H H 8.618 0.01 1 424 37 37 SER HA H 4.164 0.01 1 425 37 37 SER HB2 H 4.17 0.01 2 426 37 37 SER HB3 H 4.089 0.01 2 427 37 37 SER C C 176.85 0.12 1 428 37 37 SER CA C 60.71 0.30 1 429 37 37 SER CB C 65.46 0.30 1 430 37 37 SER N N 122.29 0.25 1 431 38 38 LEU H H 7.856 0.01 1 432 38 38 LEU HA H 4.194 0.01 1 433 38 38 LEU HB2 H 1.741 0.01 1 434 38 38 LEU HB3 H 1.741 0.01 1 435 38 38 LEU HG H 1.297 0.01 1 436 38 38 LEU HD1 H 0.93 0.01 2 437 38 38 LEU HD2 H 0.873 0.01 2 438 38 38 LEU C C 176.20 0.12 1 439 38 38 LEU CA C 57.82 0.30 1 440 38 38 LEU CB C 40.91 0.30 1 441 38 38 LEU CG C 27.53 0.30 1 442 38 38 LEU CD1 C 24.24 0.30 2 443 38 38 LEU CD2 C 22.33 0.30 2 444 38 38 LEU N N 125.5 0.25 1 445 39 39 ASP H H 8.226 0.01 1 446 39 39 ASP HA H 4.281 0.01 1 447 39 39 ASP HB2 H 2.775 0.01 1 448 39 39 ASP HB3 H 2.775 0.01 1 449 39 39 ASP C C 177.81 0.12 1 450 39 39 ASP CA C 58.67 0.30 1 451 39 39 ASP CB C 38.85 0.30 1 452 39 39 ASP N N 119.19 0.25 1 453 40 40 LEU H H 7.924 0.01 1 454 40 40 LEU HA H 3.806 0.01 1 455 40 40 LEU HB2 H 1.738 0.01 2 456 40 40 LEU HB3 H 1.554 0.01 2 457 40 40 LEU HG H 1.658 0.01 1 458 40 40 LEU HD1 H 0.757 0.01 2 459 40 40 LEU HD2 H 0.685 0.01 2 460 40 40 LEU C C 179.39 0.12 1 461 40 40 LEU CA C 57.89 0.30 1 462 40 40 LEU CB C 41.39 0.30 1 463 40 40 LEU CG C 26.53 0.30 1 464 40 40 LEU CD1 C 24.56 0.30 2 465 40 40 LEU CD2 C 23.25 0.30 2 466 40 40 LEU N N 118.15 0.25 1 467 41 41 VAL H H 7.251 0.01 1 468 41 41 VAL HA H 3.584 0.01 1 469 41 41 VAL HB H 2.24 0.01 1 470 41 41 VAL HG1 H 1.112 0.01 2 471 41 41 VAL HG2 H 0.962 0.01 2 472 41 41 VAL C C 178.31 0.12 1 473 41 41 VAL CA C 66.72 0.30 1 474 41 41 VAL CB C 32.02 0.30 1 475 41 41 VAL CG1 C 20.53 0.30 2 476 41 41 VAL CG2 C 19.38 0.30 2 477 41 41 VAL N N 119.34 0.25 1 478 42 42 GLU H H 7.722 0.01 1 479 42 42 GLU HA H 4.019 0.01 1 480 42 42 GLU HB2 H 2.058 0.01 2 481 42 42 GLU HB3 H 1.711 0.01 2 482 42 42 GLU HG2 H 2.31 0.01 1 483 42 42 GLU HG3 H 2.31 0.01 1 484 42 42 GLU C C 179.00 0.12 1 485 42 42 GLU CA C 59.3 0.30 1 486 42 42 GLU CB C 28.94 0.30 1 487 42 42 GLU CG C 36.21 0.30 1 488 42 42 GLU N N 118.48 0.25 1 489 43 43 LEU H H 8.563 0.01 1 490 43 43 LEU HA H 3.921 0.01 1 491 43 43 LEU HB2 H 1.546 0.01 1 492 43 43 LEU HB3 H 1.546 0.01 1 493 43 43 LEU HG H 1.382 0.01 1 494 43 43 LEU HD1 H 0.304 0.01 2 495 43 43 LEU HD2 H 0.527 0.01 2 496 43 43 LEU C C 179.77 0.12 1 497 43 43 LEU CA C 58.17 0.30 1 498 43 43 LEU CB C 41.99 0.30 1 499 43 43 LEU CG C 27.16 0.30 1 500 43 43 LEU CD1 C 24.91 0.30 2 501 43 43 LEU CD2 C 24.89 0.30 2 502 43 43 LEU N N 122.64 0.25 1 503 44 44 ILE H H 8.276 0.01 1 504 44 44 ILE HA H 3.497 0.01 1 505 44 44 ILE HB H 2.144 0.01 1 506 44 44 ILE HG12 H 1.469 0.01 2 507 44 44 ILE HG13 H 1.228 0.01 2 508 44 44 ILE HG2 H 0.788 0.01 2 509 44 44 ILE HD1 H 0.649 0.01 2 510 44 44 ILE C C 177.98 0.12 1 511 44 44 ILE CA C 64.18 0.30 1 512 44 44 ILE CB C 35.87 0.30 1 513 44 44 ILE CG1 C 27.21 0.30 1 514 44 44 ILE CG2 C 17.8 0.30 1 515 44 44 ILE CD1 C 10.25 0.30 1 516 44 44 ILE N N 119.84 0.25 1 517 45 45 MET H H 7.782 0.01 1 518 45 45 MET HA H 4.397 0.01 1 519 45 45 MET HB2 H 2.156 0.01 1 520 45 45 MET HB3 H 2.156 0.01 1 521 45 45 MET HG2 H 2.796 0.01 2 522 45 45 MET HG3 H 2.567 0.01 2 523 45 45 MET HE H 2.08 0.01 1 524 45 45 MET C C 178.35 0.12 1 525 45 45 MET CA C 59.32 0.30 1 526 45 45 MET CB C 33.13 0.30 1 527 45 45 MET CG C 31.98 0.30 1 528 45 45 MET CE C 16.33 0.30 1 529 45 45 MET N N 117.63 0.25 1 530 46 46 ALA H H 7.97 0.01 1 531 46 46 ALA HA H 4.271 0.01 1 532 46 46 ALA HB H 1.529 0.01 1 533 46 46 ALA C C 179.01 0.12 1 534 46 46 ALA CA C 55.01 0.30 1 535 46 46 ALA CB C 18.7 0.30 1 536 46 46 ALA N N 122.11 0.25 1 537 47 47 LEU H H 8.52 0.01 1 538 47 47 LEU HA H 4.19 0.01 1 539 47 47 LEU HB2 H 2.275 0.01 2 540 47 47 LEU HB3 H 2.145 0.01 2 541 47 47 LEU HG H 1.402 0.01 1 542 47 47 LEU HD1 H 0.713 0.01 2 543 47 47 LEU HD2 H 0.933 0.01 2 544 47 47 LEU C C 181.39 0.12 1 545 47 47 LEU CA C 58.21 0.30 1 546 47 47 LEU CB C 41.86 0.30 1 547 47 47 LEU CG C 28.52 0.30 1 548 47 47 LEU CD1 C 24.98 0.30 2 549 47 47 LEU CD2 C 23.67 0.30 2 550 47 47 LEU N N 119.65 0.25 1 551 48 48 GLU H H 8.507 0.01 1 552 48 48 GLU HA H 4.09 0.01 1 553 48 48 GLU HB2 H 2.197 0.01 2 554 48 48 GLU HB3 H 2.047 0.01 2 555 48 48 GLU HG2 H 2.359 0.01 1 556 48 48 GLU HG3 H 2.359 0.01 1 557 48 48 GLU C C 179.08 0.12 1 558 48 48 GLU CA C 60.23 0.30 1 559 48 48 GLU CB C 30.33 0.30 1 560 48 48 GLU CG C 37.24 0.30 1 561 48 48 GLU N N 118.81 0.25 1 562 49 49 GLU H H 7.853 0.01 1 563 49 49 GLU HA H 4.08 0.01 1 564 49 49 GLU HB2 H 2.187 0.01 2 565 49 49 GLU HB3 H 2.081 0.01 2 566 49 49 GLU HG2 H 2.754 0.01 2 567 49 49 GLU HG3 H 2.367 0.01 2 568 49 49 GLU C C 179.80 0.12 1 569 49 49 GLU CA C 58.82 0.30 1 570 49 49 GLU CB C 30.08 0.30 1 571 49 49 GLU CG C 36.44 0.30 1 572 49 49 GLU N N 117.14 0.25 1 573 50 50 LYS H H 8.000 0.01 1 574 50 50 LYS HA H 3.983 0.01 1 575 50 50 LYS HB2 H 1.722 0.01 2 576 50 50 LYS HB3 H 1.409 0.01 2 577 50 50 LYS HG2 H 0.772 0.01 2 578 50 50 LYS HG3 H 0.130 0.01 2 579 50 50 LYS HD2 H 1.479 0.01 2 580 50 50 LYS HD3 H 1.338 0.01 2 581 50 50 LYS HE2 H 2.728 0.01 1 582 50 50 LYS HE3 H 2.547 0.01 1 583 50 50 LYS C C 178.69 0.12 1 584 50 50 LYS CA C 57.56 0.30 1 585 50 50 LYS CB C 32.16 0.30 1 586 50 50 LYS CG C 24.19 0.30 1 587 50 50 LYS CD C 27.77 0.30 1 588 50 50 LYS CE C 42.12 0.30 1 589 50 50 LYS N N 117.52 0.25 1 590 51 51 PHE H H 8.071 0.01 1 591 51 51 PHE HA H 4.623 0.01 1 592 51 51 PHE HB2 H 3.43 0.01 2 593 51 51 PHE HB3 H 2.817 0.01 2 594 51 51 PHE HD1 H 7.569 0.01 1 595 51 51 PHE HD2 H 7.569 0.01 1 596 51 51 PHE HE1 H 7.293 0.01 1 597 51 51 PHE HE2 H 7.293 0.01 1 598 51 51 PHE C C 177.69 0.12 1 599 51 51 PHE CA C 58.39 0.30 1 600 51 51 PHE CB C 39.31 0.30 1 601 51 51 PHE N N 112.2 0.25 1 602 52 52 ASN H H 7.895 0.01 1 603 52 52 ASN HA H 4.511 0.01 1 604 52 52 ASN HB2 H 3.178 0.01 2 605 52 52 ASN HB3 H 2.76 0.01 2 606 52 52 ASN HD21 H 7.514 0.01 2 607 52 52 ASN HD22 H 6.746 0.01 2 608 52 52 ASN C C 174.38 0.12 1 609 52 52 ASN CA C 54.49 0.30 1 610 52 52 ASN CB C 37.02 0.30 1 611 52 52 ASN N N 118.16 0.25 1 612 52 52 ASN ND2 N 111.81 0.25 1 613 53 53 VAL H H 7.574 0.01 1 614 53 53 VAL HA H 4.798 0.01 1 615 53 53 VAL HB H 2.218 0.01 1 616 53 53 VAL HG1 H 0.945 0.01 2 617 53 53 VAL HG2 H 0.823 0.01 2 618 53 53 VAL C C 174.30 0.12 1 619 53 53 VAL CA C 58.81 0.30 1 620 53 53 VAL CB C 35.73 0.30 1 621 53 53 VAL CG1 C 22.09 0.30 2 622 53 53 VAL CG2 C 19.72 0.30 2 623 53 53 VAL N N 109.88 0.25 1 624 54 54 THR H H 8.408 0.01 1 625 54 54 THR HA H 4.592 0.01 1 626 54 54 THR HB H 3.942 0.01 1 627 54 54 THR HG2 H 1.13 0.01 1 628 54 54 THR C C 174.47 0.12 1 629 54 54 THR CA C 61.56 0.30 1 630 54 54 THR CB C 70.39 0.30 1 631 54 54 THR CG2 C 21.55 0.30 1 632 54 54 THR N N 117.04 0.25 1 633 55 55 ILE H H 9.836 0.01 1 634 55 55 ILE HA H 4.16 0.01 1 635 55 55 ILE HB H 2.17 0.01 1 636 55 55 ILE HG12 H 1.56 0.01 2 637 55 55 ILE HG13 H 1.157 0.01 2 638 55 55 ILE HG2 H 0.487 0.01 2 639 55 55 ILE HD1 H 0.791 0.01 2 640 55 55 ILE C C 173.91 0.12 1 641 55 55 ILE CA C 60.82 0.30 1 642 55 55 ILE CB C 38.07 0.30 1 643 55 55 ILE CG1 C 26.6 0.30 1 644 55 55 ILE CG2 C 16.89 0.30 1 645 55 55 ILE CD1 C 13.96 0.30 1 646 55 55 ILE N N 130.07 0.25 1 647 56 56 SER H H 8.924 0.01 1 648 56 56 SER HA H 4.408 0.01 1 649 56 56 SER HB2 H 4.287 0.01 2 650 56 56 SER HB3 H 4.05 0.01 2 651 56 56 SER C C 174.76 0.12 1 652 56 56 SER CA C 57.79 0.30 1 653 56 56 SER CB C 64.93 0.30 1 654 56 56 SER N N 124.05 0.25 1 655 57 57 ASP H H 8.827 0.01 1 656 57 57 ASP HA H 4.235 0.01 1 657 57 57 ASP HB2 H 2.8 0.01 2 658 57 57 ASP HB3 H 2.65 0.01 2 659 57 57 ASP C C 174.19 0.12 1 660 57 57 ASP CA C 57.63 0.30 1 661 57 57 ASP CB C 39.72 0.30 1 662 57 57 ASP N N 121.27 0.25 1 663 58 58 GLN H H 8.093 0.01 1 664 58 58 GLN HA H 4.002 0.01 1 665 58 58 GLN HB2 H 1.987 0.01 1 666 58 58 GLN HB3 H 1.987 0.01 1 667 58 58 GLN HG2 H 2.393 0.01 1 668 58 58 GLN HG3 H 2.393 0.01 1 669 58 58 GLN HE21 H 7.568 0.01 2 670 58 58 GLN HE22 H 6.87 0.01 2 671 58 58 GLN C C 178.43 0.12 1 672 58 58 GLN CA C 58.63 0.30 1 673 58 58 GLN CB C 28.65 0.30 1 674 58 58 GLN CG C 34.51 0.30 1 675 58 58 GLN N N 116.73 0.25 1 676 58 58 GLN NE2 N 113.02 0.25 1 677 59 59 ASP H H 7.693 0.01 1 678 59 59 ASP HA H 4.363 0.01 1 679 59 59 ASP HB2 H 2.713 0.01 2 680 59 59 ASP HB3 H 2.301 0.01 2 681 59 59 ASP C C 178.45 0.12 1 682 59 59 ASP CA C 57.04 0.30 1 683 59 59 ASP CB C 40.41 0.30 1 684 59 59 ASP N N 120.66 0.25 1 685 60 60 ALA H H 8.570 0.01 1 686 60 60 ALA HA H 3.62 0.01 1 687 60 60 ALA HB H 1.365 0.01 1 688 60 60 ALA C C 178.92 0.12 1 689 60 60 ALA CA C 55.24 0.30 1 690 60 60 ALA CB C 18.36 0.30 1 691 60 60 ALA N N 123.31 0.25 1 692 61 61 LEU H H 7.070 0.01 1 693 61 61 LEU HA H 4.09 0.01 1 694 61 61 LEU HB2 H 1.853 0.01 2 695 61 61 LEU HB3 H 1.756 0.01 2 696 61 61 LEU HG H 1.592 0.01 1 697 61 61 LEU HD1 H 0.871 0.01 2 698 61 61 LEU HD2 H 0.892 0.01 2 699 61 61 LEU C C 179.61 0.12 1 700 61 61 LEU CA C 56.51 0.30 1 701 61 61 LEU CB C 42.37 0.30 1 702 61 61 LEU CG C 26.5 0.30 1 703 61 61 LEU CD1 C 25.22 0.30 2 704 61 61 LEU CD2 C 23.25 0.30 2 705 61 61 LEU N N 115.78 0.25 1 706 62 62 LYS H H 7.285 0.01 1 707 62 62 LYS HA H 4.343 0.01 1 708 62 62 LYS HB2 H 2.089 0.01 2 709 62 62 LYS HB3 H 1.838 0.01 2 710 62 62 LYS HG2 H 1.537 0.01 2 711 62 62 LYS HG3 H 1.416 0.01 2 712 62 62 LYS HD2 H 1.72 0.01 1 713 62 62 LYS HD3 H 1.72 0.01 1 714 62 62 LYS HE2 H 3.017 0.01 1 715 62 62 LYS HE3 H 3.017 0.01 1 716 62 62 LYS C C 177.83 0.12 1 717 62 62 LYS CA C 55.61 0.30 1 718 62 62 LYS CB C 32.76 0.30 1 719 62 62 LYS CG C 25.3 0.30 1 720 62 62 LYS CD C 29.32 0.30 1 721 62 62 LYS CE C 42.33 0.30 1 722 62 62 LYS N N 115.44 0.25 1 723 63 63 ILE H H 7.318 0.01 1 724 63 63 ILE HA H 4.101 0.01 1 725 63 63 ILE HB H 1.952 0.01 1 726 63 63 ILE HG12 H 1.566 0.01 2 727 63 63 ILE HG13 H 1.429 0.01 2 728 63 63 ILE HG2 H 0.839 0.01 2 729 63 63 ILE HD1 H 0.326 0.01 2 730 63 63 ILE C C 176.06 0.12 1 731 63 63 ILE CA C 61.03 0.30 1 732 63 63 ILE CB C 36.59 0.30 1 733 63 63 ILE CG1 C 27.02 0.30 1 734 63 63 ILE CG2 C 17.2 0.30 1 735 63 63 ILE CD1 C 12.5 0.30 1 736 63 63 ILE N N 121.52 0.25 1 737 64 64 ASN H H 9.07 0.01 1 738 64 64 ASN HA H 5.122 0.01 1 739 64 64 ASN HB2 H 2.763 0.01 1 740 64 64 ASN HB3 H 2.763 0.01 1 741 64 64 ASN HD21 H 7.595 0.01 2 742 64 64 ASN HD22 H 6.798 0.01 2 743 64 64 ASN C C 173.00 0.12 1 744 64 64 ASN CA C 54.43 0.30 1 745 64 64 ASN CB C 41.92 0.30 1 746 64 64 ASN N N 123.54 0.25 1 747 64 64 ASN ND2 N 113.3 0.25 1 748 65 65 THR H H 8.389 0.01 1 749 65 65 THR HA H 4.925 0.01 1 750 65 65 THR HB H 4.038 0.01 1 751 65 65 THR HG2 H 0.997 0.01 1 752 65 65 THR C C 175.55 0.12 1 753 65 65 THR CA C 58.14 0.30 1 754 65 65 THR CB C 73.86 0.30 1 755 65 65 THR CG2 C 21.62 0.30 1 756 65 65 THR N N 110.5 0.25 1 757 66 66 VAL H H 7.747 0.01 1 758 66 66 VAL HA H 3.43 0.01 1 759 66 66 VAL HB H 2.473 0.01 1 760 66 66 VAL HG1 H 0.97 0.01 2 761 66 66 VAL HG2 H 0.954 0.01 2 762 66 66 VAL C C 174.99 0.12 1 763 66 66 VAL CA C 67.52 0.30 1 764 66 66 VAL CB C 30.9 0.30 1 765 66 66 VAL CG1 C 21.27 0.30 2 766 66 66 VAL CG2 C 20.47 0.30 2 767 66 66 VAL N N 120.74 0.25 1 768 67 67 GLN H H 8.264 0.01 1 769 67 67 GLN HA H 3.78 0.01 1 770 67 67 GLN HB2 H 1.908 0.01 2 771 67 67 GLN HB3 H 1.803 0.01 2 772 67 67 GLN HG2 H 2.264 0.01 2 773 67 67 GLN HG3 H 2.196 0.01 2 774 67 67 GLN HE21 H 7.717 0.01 2 775 67 67 GLN HE22 H 6.517 0.01 2 776 67 67 GLN C C 179.01 0.12 1 777 67 67 GLN CA C 58.8 0.30 1 778 67 67 GLN CB C 28.52 0.30 1 779 67 67 GLN CG C 33.65 0.30 1 780 67 67 GLN N N 119.35 0.25 1 781 67 67 GLN NE2 N 113.76 0.25 1 782 68 68 ASP H H 7.838 0.01 1 783 68 68 ASP HA H 4.369 0.01 1 784 68 68 ASP HB2 H 3.225 0.01 2 785 68 68 ASP HB3 H 2.973 0.01 2 786 68 68 ASP C C 177.06 0.12 1 787 68 68 ASP CA C 57.59 0.30 1 788 68 68 ASP CB C 42.35 0.30 1 789 68 68 ASP N N 118 0.25 1 790 69 69 ALA H H 7.889 0.01 1 791 69 69 ALA HA H 3.99 0.01 1 792 69 69 ALA HB H 1.542 0.01 1 793 69 69 ALA C C 179.25 0.12 1 794 69 69 ALA CA C 55.65 0.30 1 795 69 69 ALA CB C 17.41 0.30 1 796 69 69 ALA N N 122.29 0.25 1 797 70 70 ILE H H 8.361 0.01 1 798 70 70 ILE HA H 3.31 0.01 1 799 70 70 ILE HB H 1.91 0.01 1 800 70 70 ILE HG12 H 1.863 0.01 2 801 70 70 ILE HG13 H 1.227 0.01 2 802 70 70 ILE HG2 H 0.839 0.01 2 803 70 70 ILE HD1 H 0.696 0.01 2 804 70 70 ILE C C 177.95 0.12 1 805 70 70 ILE CA C 65.83 0.30 1 806 70 70 ILE CB C 38.11 0.30 1 807 70 70 ILE CG1 C 26.67 0.30 1 808 70 70 ILE CG2 C 17.49 0.30 1 809 70 70 ILE CD1 C 13.91 0.30 1 810 70 70 ILE N N 118.63 0.25 1 811 71 71 ASP H H 8.804 0.01 1 812 71 71 ASP HA H 4.28 0.01 1 813 71 71 ASP HB2 H 2.779 0.01 2 814 71 71 ASP HB3 H 2.585 0.01 2 815 71 71 ASP C C 177.40 0.12 1 816 71 71 ASP CA C 57.39 0.30 1 817 71 71 ASP CB C 40.27 0.30 1 818 71 71 ASP N N 119.11 0.25 1 819 72 72 TYR H H 7.873 0.01 1 820 72 72 TYR HA H 3.892 0.01 1 821 72 72 TYR HB2 H 3.05 0.01 2 822 72 72 TYR HB3 H 3.007 0.01 2 823 72 72 TYR HD1 H 6.891 0.01 1 824 72 72 TYR HD2 H 6.891 0.01 1 825 72 72 TYR HE1 H 6.636 0.01 1 826 72 72 TYR HE2 H 6.636 0.01 1 827 72 72 TYR C C 178.68 0.12 1 828 72 72 TYR CA C 62.54 0.30 1 829 72 72 TYR CB C 38.78 0.30 1 830 72 72 TYR N N 119.58 0.25 1 831 73 73 ILE H H 8.252 0.01 1 832 73 73 ILE HA H 3.464 0.01 1 833 73 73 ILE HB H 1.763 0.01 1 834 73 73 ILE HG12 H 1.332 0.01 2 835 73 73 ILE HG13 H 1.12 0.01 2 836 73 73 ILE HG2 H 0.355 0.01 2 837 73 73 ILE HD1 H 0.763 0.01 2 838 73 73 ILE C C 178.50 0.12 1 839 73 73 ILE CA C 64.24 0.30 1 840 73 73 ILE CB C 37.3 0.30 1 841 73 73 ILE CG1 C 27.47 0.30 1 842 73 73 ILE CG2 C 17.61 0.30 1 843 73 73 ILE CD1 C 15.49 0.30 1 844 73 73 ILE N N 120.36 0.25 1 845 74 74 GLU H H 8.638 0.01 1 846 74 74 GLU HA H 4.009 0.01 1 847 74 74 GLU HB2 H 2.034 0.01 1 848 74 74 GLU HB3 H 2.034 0.01 1 849 74 74 GLU HG2 H 2.506 0.01 2 850 74 74 GLU HG3 H 2.193 0.01 2 851 74 74 GLU C C 178.14 0.12 1 852 74 74 GLU CA C 59.04 0.30 1 853 74 74 GLU CB C 29.41 0.30 1 854 74 74 GLU CG C 37.15 0.30 1 855 74 74 GLU N N 117.69 0.25 1 856 75 75 LYS H H 7.639 0.01 1 857 75 75 LYS HA H 4.11 0.01 1 858 75 75 LYS HB2 H 1.788 0.01 2 859 75 75 LYS HB3 H 1.718 0.01 2 860 75 75 LYS HG2 H 1.366 0.01 1 861 75 75 LYS HG3 H 1.366 0.01 1 862 75 75 LYS HD2 H 1.547 0.01 1 863 75 75 LYS HD3 H 1.547 0.01 1 864 75 75 LYS HE2 H 2.855 0.01 1 865 75 75 LYS HE3 H 2.855 0.01 1 866 75 75 LYS C C 178.71 0.12 1 867 75 75 LYS CA C 58.01 0.30 1 868 75 75 LYS CB C 32.71 0.30 1 869 75 75 LYS CG C 24.81 0.30 1 870 75 75 LYS CD C 29.09 0.30 1 871 75 75 LYS CE C 41.98 0.30 1 872 75 75 LYS N N 117.33 0.25 1 873 76 76 ASN H H 7.551 0.01 1 874 76 76 ASN HA H 4.661 0.01 1 875 76 76 ASN HB2 H 2.748 0.01 2 876 76 76 ASN HB3 H 2.342 0.01 2 877 76 76 ASN HD21 H 6.939 0.01 2 878 76 76 ASN HD22 H 6.745 0.01 2 879 76 76 ASN C C 177.36 0.12 1 880 76 76 ASN CA C 54.4 0.30 1 881 76 76 ASN CB C 41.92 0.30 1 882 76 76 ASN N N 116.13 0.25 1 883 76 76 ASN ND2 N 114.97 0.25 1 884 77 77 ASN H H 8.006 0.01 1 885 77 77 ASN HA H 4.721 0.01 1 886 77 77 ASN HB2 H 3.191 0.01 2 887 77 77 ASN HB3 H 2.862 0.01 2 888 77 77 ASN HD21 H 7.564 0.01 2 889 77 77 ASN HD22 H 6.89 0.01 2 890 77 77 ASN C C 174.48 0.12 1 891 77 77 ASN CA C 53.69 0.30 1 892 77 77 ASN CB C 38.88 0.30 1 893 77 77 ASN N N 119.24 0.25 1 894 77 77 ASN ND2 N 111.5 0.25 1 895 78 78 LYS H H 8.185 0.01 1 896 78 78 LYS HA H 4.373 0.01 1 897 78 78 LYS HB2 H 1.923 0.01 2 898 78 78 LYS HB3 H 1.797 0.01 2 899 78 78 LYS HG2 H 1.462 0.01 2 900 78 78 LYS HG3 H 1.445 0.01 2 901 78 78 LYS HD2 H 1.702 0.01 1 902 78 78 LYS HD3 H 1.702 0.01 1 903 78 78 LYS HE2 H 3.024 0.01 1 904 78 78 LYS HE3 H 3.024 0.01 1 905 78 78 LYS C C 174.89 0.12 1 906 78 78 LYS CA C 56.18 0.30 1 907 78 78 LYS CB C 32.92 0.30 1 908 78 78 LYS CG C 24.63 0.30 1 909 78 78 LYS CD C 28.9 0.30 1 910 78 78 LYS CE C 42.1 0.30 1 911 78 78 LYS N N 122.61 0.25 1 912 79 79 GLN H H 7.996 0.01 1 913 79 79 GLN HA H 4.167 0.01 1 914 79 79 GLN HB2 H 2.135 0.01 2 915 79 79 GLN HB3 H 1.95 0.01 2 916 79 79 GLN HG2 H 2.331 0.01 1 917 79 79 GLN HG3 H 2.331 0.01 1 918 79 79 GLN HE21 H 7.512 0.01 2 919 79 79 GLN HE22 H 6.811 0.01 2 920 79 79 GLN C C 175.70 0.12 1 921 79 79 GLN CA C 57.55 0.30 1 922 79 79 GLN CB C 30.44 0.30 1 923 79 79 GLN CG C 34.36 0.30 1 924 79 79 GLN N N 126.62 0.25 1 925 79 79 GLN NE2 N 112.4 0.25 1 stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name '4'-phosphopantetheine prosthetic group, major conformer' _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 1 137 1 PNS C28 C 74.24 0.30 1 2 137 1 PNS C30 C 20.53 0.30 2 3 137 1 PNS C31 C 22.55 0.30 2 4 137 1 PNS C32 C 76.78 0.30 1 5 137 1 PNS C34 C 177.57 0.30 1 6 137 1 PNS N36 N 121.12 0.25 1 7 137 1 PNS C37 C 38.17 0.30 2 8 137 1 PNS C38 C 41.18 0.30 2 9 137 1 PNS C39 C 176.50 0.30 1 10 137 1 PNS N41 N 123.93 0.25 1 11 137 1 PNS C42 C 38.08 0.30 2 12 137 1 PNS C43 C 39.33 0.30 2 13 137 1 PNS 2H28 H 3.788 0.01 2 14 137 1 PNS 1H28 H 3.383 0.01 2 15 137 1 PNS 3H30 H 0.843 0.01 2 16 137 1 PNS 2H30 H 0.843 0.01 2 17 137 1 PNS 1H30 H 0.843 0.01 2 18 137 1 PNS 3H31 H 0.941 0.01 2 19 137 1 PNS 2H31 H 0.941 0.01 2 20 137 1 PNS 1H31 H 0.941 0.01 2 21 137 1 PNS H32 H 4.003 0.01 1 22 137 1 PNS H36 H 8.062 0.01 1 23 137 1 PNS 2H37 H 3.487 0.01 2 24 137 1 PNS 1H37 H 3.487 0.01 2 25 137 1 PNS 2H38 H 2.487 0.01 2 26 137 1 PNS 1H38 H 2.487 0.01 2 27 137 1 PNS H41 H 8.233 0.01 1 28 137 1 PNS 2H42 H 3.463 0.01 2 29 137 1 PNS 1H42 H 3.463 0.01 2 30 137 1 PNS 1H43 H 2.790 0.01 2 31 137 1 PNS 2H43 H 2.790 0.01 2 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Polypeptide from Plasmodium falciparum, minor conformer' _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 41 41 VAL H H 7.311 0.01 1 2 41 41 VAL N N 119.32 0.25 1 3 60 60 ALA H H 8.610 0.01 1 4 60 60 ALA N N 123.48 0.25 1 5 61 61 LEU H H 7.126 0.01 1 6 61 61 LEU N N 115.72 0.25 1 stop_ save_ save_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name '4'-phosphopantetheine prosthetic group, minor conformer' _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 1 137 1 PNS H36 H 7.998 0.01 1 2 137 1 PNS N36 N 121.16 0.25 1 3 137 1 PNS H41 H 8.184 0.01 1 4 137 1 PNS N41 N 124.19 0.25 1 stop_ save_