data_16624 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of an Acyl Carrier Protein Domain from Fungal Type I Polyketide Synthase ; _BMRB_accession_number 16624 _BMRB_flat_file_name bmr16624.str _Entry_type original _Submission_date 2009-12-03 _Accession_date 2009-12-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution Structure of holo-ACP Domain from Norsolorinic acid Synthase in Aspergillus parasiticus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wattana-amorn Pakorn . . 2 Williams Christopher . . 3 Ploskon Eliza . . 4 Cox Russell J. . 5 Simpson Thomas J. . 6 Crosby John . . 7 Crump Matthew P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "13C chemical shifts" 365 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit entity/assembly name' 2010-05-19 update BMRB 'complete entry citation' 2010-02-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of an acyl carrier protein domain from a fungal type I polyketide synthase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20136099 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wattana-amorn Pakorn . . 2 Williams Christopher . . 3 Posko Eliza . . 4 Cox Russell J. . 5 Simpson Thomas J. . 6 Crosby John . . 7 Crump Matthew P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2186 _Page_last 2193 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'acyl carrier protein from a fungal type I polyketide synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACP $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ACP _Molecular_mass 9429.646 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; AMAKGVGVSNEKLDAVMRVV SEESGIALEELTDDSNFADM GIDXLSSMVIGSRFREDLGL DLGPEFSLFIDCTTVRALKD FMLGSGDAG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ALA 4 LYS 5 GLY 6 VAL 7 GLY 8 VAL 9 SER 10 ASN 11 GLU 12 LYS 13 LEU 14 ASP 15 ALA 16 VAL 17 MET 18 ARG 19 VAL 20 VAL 21 SER 22 GLU 23 GLU 24 SER 25 GLY 26 ILE 27 ALA 28 LEU 29 GLU 30 GLU 31 LEU 32 THR 33 ASP 34 ASP 35 SER 36 ASN 37 PHE 38 ALA 39 ASP 40 MET 41 GLY 42 ILE 43 ASP 44 PNS 45 LEU 46 SER 47 SER 48 MET 49 VAL 50 ILE 51 GLY 52 SER 53 ARG 54 PHE 55 ARG 56 GLU 57 ASP 58 LEU 59 GLY 60 LEU 61 ASP 62 LEU 63 GLY 64 PRO 65 GLU 66 PHE 67 SER 68 LEU 69 PHE 70 ILE 71 ASP 72 CYS 73 THR 74 THR 75 VAL 76 ARG 77 ALA 78 LEU 79 LYS 80 ASP 81 PHE 82 MET 83 LEU 84 GLY 85 SER 86 GLY 87 ASP 88 ALA 89 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2KR5 "Solution Structure Of An Acyl Carrier Protein Domain From Fu I Polyketide Synthase" 100.00 89 98.88 98.88 1.10e-52 DBJ BAC45240 "polyketide synthase [Aspergillus oryzae]" 97.75 2109 98.85 98.85 8.61e-49 DBJ BAE59509 "unnamed protein product [Aspergillus oryzae RIB40]" 97.75 2109 98.85 98.85 8.61e-49 DBJ BAE71314 "polyketide synthase [Aspergillus oryzae]" 97.75 2009 98.85 98.85 6.00e-49 GB AAC41674 "polyketide synthase [Aspergillus parasiticus]" 97.75 2109 98.85 98.85 9.48e-49 GB AAC41675 "polyketide synthase [Aspergillus parasiticus]" 97.75 2109 98.85 98.85 9.48e-49 GB AAR32704 "PksA [Aspergillus sp. L]" 97.75 2109 98.85 98.85 8.69e-49 GB AAS66004 "polyketide synthase [Aspergillus parasiticus]" 97.75 2109 98.85 98.85 9.48e-49 GB AAS90022 "PksA [Aspergillus flavus]" 97.75 2109 98.85 98.85 8.61e-49 PRF 2123354A "polyketide synthase" 97.75 2109 98.85 98.85 9.48e-49 REF XP_001821511 "sterigmatocystin biosynthesis polyketide synthase [Aspergillus oryzae RIB40]" 97.75 2109 98.85 98.85 8.61e-49 REF XP_002379951 "aflC / pksA / pksL1 / polyketide synthase [Aspergillus flavus NRRL3357]" 97.75 2109 97.70 98.85 3.05e-48 SP Q12053 "RecName: Full=Noranthrone synthase; AltName: Full=Aflatoxin biosynthesis polyketide synthase; Short=PKS; AltName: Full=Aflatoxi" 97.75 2109 98.85 98.85 9.48e-49 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PNS _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 4'-PHOSPHOPANTETHEINE _BMRB_code . _PDB_code PNS _Standard_residue_derivative . _Molecular_mass 358.348 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 15:36:45 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_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Aspergillus parasiticus' 5067 Eukaryota Metazoa Aspergillus parasiticus 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 $entity_1 'recombinant technology' . Aspergillus parasiticus . pET30b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-95% 13C; U-95% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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 600 _Details . 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ACP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.053 . . 2 1 1 ALA HB H 1.501 . . 3 1 1 ALA C C 173.642 . . 4 1 1 ALA CA C 51.743 . . 5 1 1 ALA CB C 19.516 . . 6 2 2 MET H H 8.635 . . 7 2 2 MET HA H 4.449 . . 8 2 2 MET HB2 H 2.034 . . 9 2 2 MET HB3 H 1.976 . . 10 2 2 MET HG2 H 2.557 . . 11 2 2 MET HG3 H 2.522 . . 12 2 2 MET C C 175.608 . . 13 2 2 MET CA C 55.579 . . 14 2 2 MET CB C 33.277 . . 15 2 2 MET CG C 31.997 . . 16 2 2 MET N N 119.960 . . 17 3 3 ALA H H 8.462 . . 18 3 3 ALA HA H 4.310 . . 19 3 3 ALA HB H 1.372 . . 20 3 3 ALA C C 174.448 . . 21 3 3 ALA CA C 52.495 . . 22 3 3 ALA CB C 19.475 . . 23 3 3 ALA N N 126.146 . . 24 4 4 LYS H H 8.287 . . 25 4 4 LYS HA H 4.275 . . 26 4 4 LYS HB2 H 1.812 . . 27 4 4 LYS HB3 H 1.743 . . 28 4 4 LYS HD2 H 1.663 . . 29 4 4 LYS HD3 H 1.663 . . 30 4 4 LYS HE2 H 2.978 . . 31 4 4 LYS HE3 H 2.978 . . 32 4 4 LYS HG2 H 1.438 . . 33 4 4 LYS HG3 H 1.424 . . 34 4 4 LYS C C 176.720 . . 35 4 4 LYS CA C 56.410 . . 36 4 4 LYS CB C 33.234 . . 37 4 4 LYS CD C 29.139 . . 38 4 4 LYS CE C 42.212 . . 39 4 4 LYS CG C 24.607 . . 40 4 4 LYS N N 120.194 . . 41 5 5 GLY H H 8.242 . . 42 5 5 GLY HA2 H 3.862 . . 43 5 5 GLY HA3 H 3.862 . . 44 5 5 GLY C C 173.917 . . 45 5 5 GLY CA C 45.164 . . 46 5 5 GLY N N 109.608 . . 47 6 6 VAL H H 7.767 . . 48 6 6 VAL HA H 3.997 . . 49 6 6 VAL HB H 2.093 . . 50 6 6 VAL HG1 H 0.709 . . 51 6 6 VAL HG2 H 0.848 . . 52 6 6 VAL C C 176.626 . . 53 6 6 VAL CA C 62.811 . . 54 6 6 VAL CB C 32.509 . . 55 6 6 VAL CG1 C 21.217 . . 56 6 6 VAL CG2 C 21.861 . . 57 6 6 VAL N N 118.401 . . 58 7 7 GLY H H 8.109 . . 59 7 7 GLY HA2 H 3.864 . . 60 7 7 GLY HA3 H 3.864 . . 61 7 7 GLY C C 174.694 . . 62 7 7 GLY CA C 45.944 . . 63 7 7 GLY N N 110.993 . . 64 8 8 VAL H H 7.957 . . 65 8 8 VAL HA H 4.239 . . 66 8 8 VAL HB H 2.125 . . 67 8 8 VAL HG1 H 0.734 . . 68 8 8 VAL HG2 H 0.869 . . 69 8 8 VAL C C 175.093 . . 70 8 8 VAL CA C 61.013 . . 71 8 8 VAL CB C 33.164 . . 72 8 8 VAL CG1 C 19.927 . . 73 8 8 VAL CG2 C 21.834 . . 74 8 8 VAL N N 116.401 . . 75 9 9 SER H H 8.044 . . 76 9 9 SER HA H 4.472 . . 77 9 9 SER HB2 H 4.252 . . 78 9 9 SER HB3 H 3.968 . . 79 9 9 SER C C 174.969 . . 80 9 9 SER CA C 57.123 . . 81 9 9 SER CB C 65.081 . . 82 9 9 SER N N 116.747 . . 83 10 10 ASN H H 8.855 . . 84 10 10 ASN HA H 4.355 . . 85 10 10 ASN HB2 H 2.817 . . 86 10 10 ASN HB3 H 2.738 . . 87 10 10 ASN HD21 H 6.894 . . 88 10 10 ASN HD22 H 7.692 . . 89 10 10 ASN C C 177.161 . . 90 10 10 ASN CA C 56.376 . . 91 10 10 ASN CB C 38.212 . . 92 10 10 ASN N N 119.861 . . 93 10 10 ASN ND2 N 112.782 . . 94 11 11 GLU H H 8.632 . . 95 11 11 GLU HA H 4.135 . . 96 11 11 GLU HB2 H 2.070 . . 97 11 11 GLU HB3 H 1.990 . . 98 11 11 GLU HG2 H 2.330 . . 99 11 11 GLU HG3 H 2.330 . . 100 11 11 GLU C C 179.135 . . 101 11 11 GLU CA C 59.651 . . 102 11 11 GLU CB C 29.035 . . 103 11 11 GLU CG C 36.559 . . 104 11 11 GLU N N 119.684 . . 105 12 12 LYS H H 7.891 . . 106 12 12 LYS HA H 4.190 . . 107 12 12 LYS HB2 H 1.900 . . 108 12 12 LYS HB3 H 1.865 . . 109 12 12 LYS HD2 H 1.779 . . 110 12 12 LYS HD3 H 1.646 . . 111 12 12 LYS HE2 H 2.971 . . 112 12 12 LYS HE3 H 2.971 . . 113 12 12 LYS HG2 H 1.475 . . 114 12 12 LYS HG3 H 1.475 . . 115 12 12 LYS C C 178.088 . . 116 12 12 LYS CA C 57.738 . . 117 12 12 LYS CB C 31.155 . . 118 12 12 LYS CD C 28.178 . . 119 12 12 LYS CE C 42.006 . . 120 12 12 LYS CG C 24.594 . . 121 12 12 LYS N N 122.063 . . 122 13 13 LEU H H 8.175 . . 123 13 13 LEU HA H 3.871 . . 124 13 13 LEU HB2 H 1.949 . . 125 13 13 LEU HB3 H 1.443 . . 126 13 13 LEU HD1 H 0.849 . . 127 13 13 LEU HD2 H 0.905 . . 128 13 13 LEU HG H 1.726 . . 129 13 13 LEU C C 178.443 . . 130 13 13 LEU CA C 57.673 . . 131 13 13 LEU CB C 40.999 . . 132 13 13 LEU CD1 C 23.627 . . 133 13 13 LEU CD2 C 25.127 . . 134 13 13 LEU CG C 26.830 . . 135 13 13 LEU N N 120.713 . . 136 14 14 ASP H H 8.023 . . 137 14 14 ASP HA H 4.344 . . 138 14 14 ASP HB2 H 2.775 . . 139 14 14 ASP HB3 H 2.671 . . 140 14 14 ASP C C 178.650 . . 141 14 14 ASP CA C 57.634 . . 142 14 14 ASP CB C 40.167 . . 143 14 14 ASP N N 119.180 . . 144 15 15 ALA H H 7.503 . . 145 15 15 ALA HA H 4.134 . . 146 15 15 ALA HB H 1.614 . . 147 15 15 ALA C C 180.094 . . 148 15 15 ALA CA C 55.224 . . 149 15 15 ALA CB C 18.589 . . 150 15 15 ALA N N 122.760 . . 151 16 16 VAL H H 8.181 . . 152 16 16 VAL HA H 3.445 . . 153 16 16 VAL HB H 2.503 . . 154 16 16 VAL HG1 H 0.641 . . 155 16 16 VAL HG2 H 0.733 . . 156 16 16 VAL C C 177.829 . . 157 16 16 VAL CA C 66.588 . . 158 16 16 VAL CB C 31.534 . . 159 16 16 VAL CG1 C 23.135 . . 160 16 16 VAL CG2 C 21.148 . . 161 16 16 VAL N N 120.880 . . 162 17 17 MET H H 8.207 . . 163 17 17 MET HA H 4.410 . . 164 17 17 MET HB2 H 2.260 . . 165 17 17 MET HB3 H 1.972 . . 166 17 17 MET HG2 H 2.905 . . 167 17 17 MET HG3 H 2.648 . . 168 17 17 MET C C 178.947 . . 169 17 17 MET CA C 56.207 . . 170 17 17 MET CB C 29.224 . . 171 17 17 MET CG C 31.445 . . 172 17 17 MET N N 116.928 . . 173 18 18 ARG H H 8.173 . . 174 18 18 ARG HA H 4.023 . . 175 18 18 ARG HB2 H 2.030 . . 176 18 18 ARG HB3 H 2.030 . . 177 18 18 ARG HD2 H 3.264 . . 178 18 18 ARG HD3 H 3.187 . . 179 18 18 ARG HE H 7.445 . . 180 18 18 ARG HG2 H 1.871 . . 181 18 18 ARG HG3 H 1.624 . . 182 18 18 ARG C C 178.614 . . 183 18 18 ARG CA C 60.484 . . 184 18 18 ARG CB C 29.615 . . 185 18 18 ARG CD C 43.463 . . 186 18 18 ARG CG C 28.498 . . 187 18 18 ARG N N 120.382 . . 188 18 18 ARG NE N 120.695 . . 189 19 19 VAL H H 7.943 . . 190 19 19 VAL HA H 3.640 . . 191 19 19 VAL HB H 2.645 . . 192 19 19 VAL HG1 H 0.920 . . 193 19 19 VAL HG2 H 1.189 . . 194 19 19 VAL C C 177.813 . . 195 19 19 VAL CA C 67.339 . . 196 19 19 VAL CB C 31.493 . . 197 19 19 VAL CG1 C 23.214 . . 198 19 19 VAL CG2 C 23.365 . . 199 19 19 VAL N N 119.857 . . 200 20 20 VAL H H 7.993 . . 201 20 20 VAL HA H 3.353 . . 202 20 20 VAL HB H 2.402 . . 203 20 20 VAL HG1 H 0.917 . . 204 20 20 VAL HG2 H 1.180 . . 205 20 20 VAL C C 179.450 . . 206 20 20 VAL CA C 67.263 . . 207 20 20 VAL CB C 31.320 . . 208 20 20 VAL CG1 C 21.769 . . 209 20 20 VAL CG2 C 22.925 . . 210 20 20 VAL N N 117.777 . . 211 21 21 SER H H 8.635 . . 212 21 21 SER HA H 4.320 . . 213 21 21 SER HB2 H 4.065 . . 214 21 21 SER HB3 H 3.963 . . 215 21 21 SER C C 177.266 . . 216 21 21 SER CA C 60.915 . . 217 21 21 SER CB C 64.055 . . 218 21 21 SER N N 116.396 . . 219 22 22 GLU H H 8.923 . . 220 22 22 GLU HA H 3.928 . . 221 22 22 GLU HB2 H 2.193 . . 222 22 22 GLU HB3 H 2.028 . . 223 22 22 GLU HG2 H 2.642 . . 224 22 22 GLU HG3 H 2.317 . . 225 22 22 GLU C C 179.828 . . 226 22 22 GLU CA C 59.468 . . 227 22 22 GLU CB C 30.007 . . 228 22 22 GLU CG C 36.496 . . 229 22 22 GLU N N 119.959 . . 230 23 23 GLU H H 8.178 . . 231 23 23 GLU HA H 4.369 . . 232 23 23 GLU HB2 H 2.034 . . 233 23 23 GLU HB3 H 1.631 . . 234 23 23 GLU HG2 H 2.540 . . 235 23 23 GLU HG3 H 1.972 . . 236 23 23 GLU C C 177.824 . . 237 23 23 GLU CA C 56.903 . . 238 23 23 GLU CB C 29.521 . . 239 23 23 GLU CG C 35.264 . . 240 23 23 GLU N N 113.575 . . 241 24 24 SER H H 8.052 . . 242 24 24 SER HA H 4.398 . . 243 24 24 SER HB2 H 3.972 . . 244 24 24 SER HB3 H 3.762 . . 245 24 24 SER C C 175.801 . . 246 24 24 SER CA C 59.678 . . 247 24 24 SER CB C 65.759 . . 248 24 24 SER N N 111.200 . . 249 25 25 GLY H H 7.898 . . 250 25 25 GLY HA2 H 4.154 . . 251 25 25 GLY HA3 H 3.828 . . 252 25 25 GLY C C 173.482 . . 253 25 25 GLY CA C 46.082 . . 254 25 25 GLY N N 111.579 . . 255 26 26 ILE H H 7.863 . . 256 26 26 ILE HA H 4.087 . . 257 26 26 ILE HB H 1.745 . . 258 26 26 ILE HD1 H 0.896 . . 259 26 26 ILE HG12 H 1.433 . . 260 26 26 ILE HG13 H 1.120 . . 261 26 26 ILE HG2 H 0.942 . . 262 26 26 ILE C C 175.081 . . 263 26 26 ILE CA C 59.870 . . 264 26 26 ILE CB C 38.722 . . 265 26 26 ILE CD1 C 12.536 . . 266 26 26 ILE CG1 C 27.289 . . 267 26 26 ILE CG2 C 17.489 . . 268 26 26 ILE N N 123.220 . . 269 27 27 ALA H H 8.578 . . 270 27 27 ALA HA H 4.034 . . 271 27 27 ALA HB H 1.427 . . 272 27 27 ALA C C 178.274 . . 273 27 27 ALA CA C 52.578 . . 274 27 27 ALA CB C 18.834 . . 275 27 27 ALA N N 130.616 . . 276 28 28 LEU H H 8.476 . . 277 28 28 LEU HA H 3.857 . . 278 28 28 LEU HB2 H 1.644 . . 279 28 28 LEU HB3 H 1.615 . . 280 28 28 LEU HD1 H 0.896 . . 281 28 28 LEU HD2 H 0.939 . . 282 28 28 LEU HG H 1.626 . . 283 28 28 LEU C C 179.853 . . 284 28 28 LEU CA C 58.712 . . 285 28 28 LEU CB C 42.482 . . 286 28 28 LEU CD1 C 24.904 . . 287 28 28 LEU CD2 C 24.706 . . 288 28 28 LEU CG C 27.239 . . 289 28 28 LEU N N 123.493 . . 290 29 29 GLU H H 9.169 . . 291 29 29 GLU HA H 4.038 . . 292 29 29 GLU HB2 H 2.013 . . 293 29 29 GLU HB3 H 2.013 . . 294 29 29 GLU HG2 H 2.293 . . 295 29 29 GLU HG3 H 2.293 . . 296 29 29 GLU C C 177.244 . . 297 29 29 GLU CA C 58.801 . . 298 29 29 GLU CB C 28.639 . . 299 29 29 GLU CG C 36.334 . . 300 29 29 GLU N N 115.123 . . 301 30 30 GLU H H 7.830 . . 302 30 30 GLU HA H 4.294 . . 303 30 30 GLU HB2 H 2.230 . . 304 30 30 GLU HB3 H 2.027 . . 305 30 30 GLU HG2 H 2.235 . . 306 30 30 GLU HG3 H 2.235 . . 307 30 30 GLU C C 176.620 . . 308 30 30 GLU CA C 56.065 . . 309 30 30 GLU CB C 29.764 . . 310 30 30 GLU CG C 36.556 . . 311 30 30 GLU N N 116.900 . . 312 31 31 LEU H H 7.361 . . 313 31 31 LEU HA H 4.429 . . 314 31 31 LEU HB2 H 1.984 . . 315 31 31 LEU HB3 H 1.256 . . 316 31 31 LEU HD1 H 0.775 . . 317 31 31 LEU HD2 H 0.857 . . 318 31 31 LEU HG H 1.733 . . 319 31 31 LEU C C 176.036 . . 320 31 31 LEU CA C 53.688 . . 321 31 31 LEU CB C 40.918 . . 322 31 31 LEU CD1 C 23.994 . . 323 31 31 LEU CD2 C 26.459 . . 324 31 31 LEU CG C 25.899 . . 325 31 31 LEU N N 122.759 . . 326 32 32 THR H H 7.956 . . 327 32 32 THR HA H 4.463 . . 328 32 32 THR HB H 4.463 . . 329 32 32 THR HG2 H 1.148 . . 330 32 32 THR C C 176.032 . . 331 32 32 THR CA C 60.357 . . 332 32 32 THR CB C 70.744 . . 333 32 32 THR CG2 C 21.785 . . 334 32 32 THR N N 113.027 . . 335 33 33 ASP H H 8.720 . . 336 33 33 ASP HA H 4.242 . . 337 33 33 ASP HB2 H 2.567 . . 338 33 33 ASP HB3 H 2.567 . . 339 33 33 ASP C C 176.482 . . 340 33 33 ASP CA C 57.703 . . 341 33 33 ASP CB C 40.667 . . 342 33 33 ASP N N 120.663 . . 343 34 34 ASP H H 7.928 . . 344 34 34 ASP HA H 4.603 . . 345 34 34 ASP HB2 H 2.755 . . 346 34 34 ASP HB3 H 2.488 . . 347 34 34 ASP C C 176.311 . . 348 34 34 ASP CA C 54.093 . . 349 34 34 ASP CB C 41.034 . . 350 34 34 ASP N N 113.242 . . 351 35 35 SER H H 7.894 . . 352 35 35 SER HA H 4.116 . . 353 35 35 SER HB2 H 3.879 . . 354 35 35 SER HB3 H 3.879 . . 355 35 35 SER C C 171.773 . . 356 35 35 SER CA C 61.076 . . 357 35 35 SER CB C 63.292 . . 358 35 35 SER N N 118.538 . . 359 36 36 ASN H H 8.720 . . 360 36 36 ASN HA H 4.918 . . 361 36 36 ASN HB2 H 2.841 . . 362 36 36 ASN HB3 H 2.558 . . 363 36 36 ASN HD21 H 6.793 . . 364 36 36 ASN HD22 H 7.482 . . 365 36 36 ASN C C 175.585 . . 366 36 36 ASN CA C 51.632 . . 367 36 36 ASN CB C 40.965 . . 368 36 36 ASN N N 123.964 . . 369 36 36 ASN ND2 N 112.703 . . 370 37 37 PHE H H 7.513 . . 371 37 37 PHE HA H 4.317 . . 372 37 37 PHE HB2 H 2.959 . . 373 37 37 PHE HB3 H 2.907 . . 374 37 37 PHE HD1 H 7.326 . . 375 37 37 PHE HD2 H 7.326 . . 376 37 37 PHE HE1 H 7.051 . . 377 37 37 PHE HE2 H 7.051 . . 378 37 37 PHE HZ H 7.460 . . 379 37 37 PHE C C 177.265 . . 380 37 37 PHE CA C 62.032 . . 381 37 37 PHE CB C 37.831 . . 382 37 37 PHE CD1 C 130.925 . . 383 37 37 PHE CD2 C 130.925 . . 384 37 37 PHE CE1 C 130.679 . . 385 37 37 PHE CE2 C 130.679 . . 386 37 37 PHE N N 123.731 . . 387 38 38 ALA H H 9.019 . . 388 38 38 ALA HA H 4.456 . . 389 38 38 ALA HB H 1.535 . . 390 38 38 ALA C C 181.969 . . 391 38 38 ALA CA C 55.216 . . 392 38 38 ALA CB C 17.874 . . 393 38 38 ALA N N 123.498 . . 394 39 39 ASP H H 8.435 . . 395 39 39 ASP HA H 4.438 . . 396 39 39 ASP HB2 H 2.825 . . 397 39 39 ASP HB3 H 2.825 . . 398 39 39 ASP C C 178.045 . . 399 39 39 ASP CA C 56.693 . . 400 39 39 ASP CB C 40.228 . . 401 39 39 ASP N N 120.612 . . 402 40 40 MET H H 7.859 . . 403 40 40 MET HA H 4.370 . . 404 40 40 MET HB2 H 2.332 . . 405 40 40 MET HB3 H 2.296 . . 406 40 40 MET HG2 H 2.701 . . 407 40 40 MET HG3 H 2.619 . . 408 40 40 MET C C 176.114 . . 409 40 40 MET CA C 56.569 . . 410 40 40 MET CB C 33.922 . . 411 40 40 MET CG C 31.526 . . 412 40 40 MET N N 117.033 . . 413 41 41 GLY H H 7.864 . . 414 41 41 GLY HA2 H 4.283 . . 415 41 41 GLY HA3 H 3.735 . . 416 41 41 GLY C C 174.844 . . 417 41 41 GLY CA C 45.429 . . 418 41 41 GLY N N 106.144 . . 419 42 42 ILE H H 7.716 . . 420 42 42 ILE HA H 3.924 . . 421 42 42 ILE HB H 1.782 . . 422 42 42 ILE HD1 H 0.772 . . 423 42 42 ILE HG12 H 1.502 . . 424 42 42 ILE HG13 H 1.198 . . 425 42 42 ILE HG2 H 0.757 . . 426 42 42 ILE C C 174.143 . . 427 42 42 ILE CA C 61.923 . . 428 42 42 ILE CB C 36.362 . . 429 42 42 ILE CD1 C 12.534 . . 430 42 42 ILE CG1 C 28.503 . . 431 42 42 ILE CG2 C 17.162 . . 432 42 42 ILE N N 121.518 . . 433 43 43 ASP H H 7.837 . . 434 43 43 ASP HA H 4.611 . . 435 43 43 ASP HB2 H 3.136 . . 436 43 43 ASP HB3 H 2.634 . . 437 43 43 ASP C C 176.408 . . 438 43 43 ASP CA C 51.908 . . 439 43 43 ASP CB C 42.343 . . 440 43 43 ASP N N 127.344 . . 441 44 44 PNS C C 175.832 . . 442 44 44 PNS CA C 60.335 . . 443 44 44 PNS CB C 65.374 . . 444 44 44 PNS H H 8.763 . . 445 44 44 PNS H28A H 3.335 . . 446 44 44 PNS H28B H 3.738 . . 447 44 44 PNS H30A H 0.820 . . 448 44 44 PNS H30B H 0.820 . . 449 44 44 PNS H30C H 0.820 . . 450 44 44 PNS H31A H 0.936 . . 451 44 44 PNS H31B H 0.936 . . 452 44 44 PNS H31C H 0.936 . . 453 44 44 PNS H32A H 3.988 . . 454 44 44 PNS H36A H 8.005 . . 455 44 44 PNS H37A H 3.502 . . 456 44 44 PNS H37B H 3.502 . . 457 44 44 PNS H38A H 2.489 . . 458 44 44 PNS H38B H 2.489 . . 459 44 44 PNS H41A H 8.157 . . 460 44 44 PNS H42A H 3.335 . . 461 44 44 PNS H42B H 3.335 . . 462 44 44 PNS H43A H 2.615 . . 463 44 44 PNS H43B H 2.615 . . 464 44 44 PNS HA H 3.793 . . 465 44 44 PNS HB1 H 4.025 . . 466 44 44 PNS HB2 H 4.025 . . 467 44 44 PNS N N 113.635 . . 468 45 45 LEU H H 7.870 . . 469 45 45 LEU HA H 4.233 . . 470 45 45 LEU HB2 H 1.805 . . 471 45 45 LEU HB3 H 1.716 . . 472 45 45 LEU HD1 H 0.896 . . 473 45 45 LEU HD2 H 0.896 . . 474 45 45 LEU HG H 1.608 . . 475 45 45 LEU C C 178.716 . . 476 45 45 LEU CA C 58.330 . . 477 45 45 LEU CB C 41.318 . . 478 45 45 LEU CD1 C 24.333 . . 479 45 45 LEU CD2 C 24.333 . . 480 45 45 LEU CG C 27.440 . . 481 45 45 LEU N N 124.363 . . 482 46 46 SER H H 8.589 . . 483 46 46 SER HA H 4.225 . . 484 46 46 SER HB2 H 3.858 . . 485 46 46 SER HB3 H 3.858 . . 486 46 46 SER C C 177.531 . . 487 46 46 SER CA C 61.354 . . 488 46 46 SER CB C 62.632 . . 489 46 46 SER N N 115.870 . . 490 47 47 SER H H 8.433 . . 491 47 47 SER HA H 3.774 . . 492 47 47 SER HB2 H 3.647 . . 493 47 47 SER HB3 H 3.533 . . 494 47 47 SER C C 177.262 . . 495 47 47 SER CA C 62.236 . . 496 47 47 SER CB C 63.043 . . 497 47 47 SER N N 114.250 . . 498 48 48 MET H H 7.530 . . 499 48 48 MET HA H 4.206 . . 500 48 48 MET HB2 H 2.726 . . 501 48 48 MET HB3 H 2.607 . . 502 48 48 MET HG2 H 2.359 . . 503 48 48 MET HG3 H 2.304 . . 504 48 48 MET C C 178.990 . . 505 48 48 MET CA C 58.846 . . 506 48 48 MET CB C 31.846 . . 507 48 48 MET CG C 32.027 . . 508 48 48 MET N N 122.050 . . 509 49 49 VAL H H 7.968 . . 510 49 49 VAL HA H 3.618 . . 511 49 49 VAL HB H 2.084 . . 512 49 49 VAL HG1 H 0.822 . . 513 49 49 VAL HG2 H 1.032 . . 514 49 49 VAL C C 178.756 . . 515 49 49 VAL CA C 66.637 . . 516 49 49 VAL CB C 31.931 . . 517 49 49 VAL CG1 C 21.263 . . 518 49 49 VAL CG2 C 22.232 . . 519 49 49 VAL N N 122.594 . . 520 50 50 ILE H H 8.380 . . 521 50 50 ILE HA H 2.962 . . 522 50 50 ILE HB H 1.531 . . 523 50 50 ILE HD1 H 0.610 . . 524 50 50 ILE HG12 H 1.680 . . 525 50 50 ILE HG13 H 0.434 . . 526 50 50 ILE HG2 H 0.005 . . 527 50 50 ILE C C 176.718 . . 528 50 50 ILE CA C 66.468 . . 529 50 50 ILE CB C 37.445 . . 530 50 50 ILE CD1 C 13.878 . . 531 50 50 ILE CG1 C 31.505 . . 532 50 50 ILE CG2 C 18.313 . . 533 50 50 ILE N N 120.414 . . 534 51 51 GLY H H 7.991 . . 535 51 51 GLY HA2 H 3.993 . . 536 51 51 GLY HA3 H 3.394 . . 537 51 51 GLY C C 176.303 . . 538 51 51 GLY CA C 47.409 . . 539 51 51 GLY N N 104.224 . . 540 52 52 SER H H 8.149 . . 541 52 52 SER HA H 4.344 . . 542 52 52 SER HB2 H 4.052 . . 543 52 52 SER HB3 H 3.991 . . 544 52 52 SER C C 176.519 . . 545 52 52 SER CA C 62.142 . . 546 52 52 SER CB C 62.394 . . 547 52 52 SER N N 117.630 . . 548 53 53 ARG H H 8.345 . . 549 53 53 ARG HA H 4.130 . . 550 53 53 ARG HB2 H 1.922 . . 551 53 53 ARG HB3 H 1.894 . . 552 53 53 ARG HD2 H 3.279 . . 553 53 53 ARG HD3 H 2.874 . . 554 53 53 ARG HE H 7.435 . . 555 53 53 ARG HG2 H 2.068 . . 556 53 53 ARG HG3 H 1.626 . . 557 53 53 ARG C C 180.391 . . 558 53 53 ARG CA C 60.343 . . 559 53 53 ARG CB C 30.538 . . 560 53 53 ARG CD C 43.680 . . 561 53 53 ARG CG C 27.662 . . 562 53 53 ARG N N 122.106 . . 563 53 53 ARG NE N 120.106 . . 564 54 54 PHE H H 8.806 . . 565 54 54 PHE HA H 4.448 . . 566 54 54 PHE HB2 H 3.734 . . 567 54 54 PHE HB3 H 3.096 . . 568 54 54 PHE HD1 H 6.926 . . 569 54 54 PHE HD2 H 6.926 . . 570 54 54 PHE HE1 H 7.227 . . 571 54 54 PHE HE2 H 7.227 . . 572 54 54 PHE HZ H 6.812 . . 573 54 54 PHE C C 177.305 . . 574 54 54 PHE CA C 57.419 . . 575 54 54 PHE CB C 36.986 . . 576 54 54 PHE CD1 C 128.277 . . 577 54 54 PHE CD2 C 128.277 . . 578 54 54 PHE CE1 C 130.490 . . 579 54 54 PHE CE2 C 130.490 . . 580 54 54 PHE CZ C 129.033 . . 581 54 54 PHE N N 118.855 . . 582 55 55 ARG H H 7.643 . . 583 55 55 ARG HA H 4.560 . . 584 55 55 ARG HB2 H 1.985 . . 585 55 55 ARG HB3 H 1.985 . . 586 55 55 ARG HD2 H 3.296 . . 587 55 55 ARG HD3 H 3.296 . . 588 55 55 ARG HE H 7.227 . . 589 55 55 ARG HG2 H 1.890 . . 590 55 55 ARG HG3 H 1.659 . . 591 55 55 ARG C C 178.650 . . 592 55 55 ARG CA C 59.281 . . 593 55 55 ARG CB C 31.600 . . 594 55 55 ARG CD C 43.591 . . 595 55 55 ARG CG C 28.317 . . 596 55 55 ARG N N 116.756 . . 597 55 55 ARG NE N 122.014 . . 598 56 56 GLU H H 8.983 . . 599 56 56 GLU HA H 4.181 . . 600 56 56 GLU HB2 H 2.070 . . 601 56 56 GLU HB3 H 2.070 . . 602 56 56 GLU HG2 H 2.436 . . 603 56 56 GLU HG3 H 2.366 . . 604 56 56 GLU C C 177.643 . . 605 56 56 GLU CA C 58.538 . . 606 56 56 GLU CB C 30.183 . . 607 56 56 GLU CG C 35.956 . . 608 56 56 GLU N N 117.088 . . 609 57 57 ASP H H 8.588 . . 610 57 57 ASP HA H 4.712 . . 611 57 57 ASP HB2 H 3.000 . . 612 57 57 ASP HB3 H 2.758 . . 613 57 57 ASP C C 178.276 . . 614 57 57 ASP CA C 56.219 . . 615 57 57 ASP CB C 40.323 . . 616 57 57 ASP N N 117.926 . . 617 58 58 LEU H H 7.242 . . 618 58 58 LEU HA H 4.531 . . 619 58 58 LEU HB2 H 2.493 . . 620 58 58 LEU HB3 H 1.458 . . 621 58 58 LEU HD1 H 0.818 . . 622 58 58 LEU HD2 H 0.907 . . 623 58 58 LEU HG H 1.716 . . 624 58 58 LEU C C 177.637 . . 625 58 58 LEU CA C 54.439 . . 626 58 58 LEU CB C 42.271 . . 627 58 58 LEU CD1 C 23.065 . . 628 58 58 LEU CD2 C 26.873 . . 629 58 58 LEU CG C 27.320 . . 630 58 58 LEU N N 113.356 . . 631 59 59 GLY H H 6.951 . . 632 59 59 GLY HA2 H 3.931 . . 633 59 59 GLY HA3 H 3.839 . . 634 59 59 GLY C C 174.735 . . 635 59 59 GLY CA C 47.038 . . 636 59 59 GLY N N 107.441 . . 637 60 60 LEU H H 8.076 . . 638 60 60 LEU HA H 4.256 . . 639 60 60 LEU HB2 H 1.375 . . 640 60 60 LEU HB3 H 0.930 . . 641 60 60 LEU HD1 H 0.447 . . 642 60 60 LEU HD2 H 0.617 . . 643 60 60 LEU HG H 1.476 . . 644 60 60 LEU C C 176.001 . . 645 60 60 LEU CA C 54.224 . . 646 60 60 LEU CB C 42.294 . . 647 60 60 LEU CD1 C 25.878 . . 648 60 60 LEU CD2 C 23.081 . . 649 60 60 LEU CG C 24.605 . . 650 60 60 LEU N N 119.714 . . 651 61 61 ASP H H 8.601 . . 652 61 61 ASP HA H 4.703 . . 653 61 61 ASP HB2 H 2.823 . . 654 61 61 ASP HB3 H 2.491 . . 655 61 61 ASP C C 175.364 . . 656 61 61 ASP CA C 52.953 . . 657 61 61 ASP CB C 40.012 . . 658 61 61 ASP N N 123.399 . . 659 62 62 LEU H H 7.820 . . 660 62 62 LEU HA H 4.377 . . 661 62 62 LEU HB2 H 1.419 . . 662 62 62 LEU HB3 H 1.362 . . 663 62 62 LEU HD1 H 0.421 . . 664 62 62 LEU HD2 H 0.506 . . 665 62 62 LEU C C 177.333 . . 666 62 62 LEU CA C 53.949 . . 667 62 62 LEU CB C 42.677 . . 668 62 62 LEU CD1 C 26.174 . . 669 62 62 LEU CD2 C 23.085 . . 670 62 62 LEU N N 123.649 . . 671 63 63 GLY H H 8.582 . . 672 63 63 GLY HA2 H 4.284 . . 673 63 63 GLY HA3 H 4.136 . . 674 63 63 GLY C C 177.337 . . 675 63 63 GLY CA C 44.660 . . 676 63 63 GLY N N 109.557 . . 677 64 64 PRO HA H 4.372 . . 678 64 64 PRO HB2 H 2.304 . . 679 64 64 PRO HB3 H 2.013 . . 680 64 64 PRO HD2 H 3.798 . . 681 64 64 PRO HD3 H 3.673 . . 682 64 64 PRO HG2 H 2.087 . . 683 64 64 PRO HG3 H 2.036 . . 684 64 64 PRO C C 177.620 . . 685 64 64 PRO CA C 64.568 . . 686 64 64 PRO CB C 32.039 . . 687 64 64 PRO CD C 49.766 . . 688 64 64 PRO CG C 27.259 . . 689 65 65 GLU H H 8.748 . . 690 65 65 GLU HA H 4.350 . . 691 65 65 GLU HB2 H 2.133 . . 692 65 65 GLU HB3 H 1.915 . . 693 65 65 GLU HG2 H 2.238 . . 694 65 65 GLU HG3 H 2.238 . . 695 65 65 GLU C C 176.074 . . 696 65 65 GLU CA C 56.056 . . 697 65 65 GLU CB C 29.228 . . 698 65 65 GLU CG C 36.098 . . 699 65 65 GLU N N 117.178 . . 700 66 66 PHE H H 7.442 . . 701 66 66 PHE HA H 4.222 . . 702 66 66 PHE HB2 H 3.118 . . 703 66 66 PHE HB3 H 2.698 . . 704 66 66 PHE HD1 H 7.020 . . 705 66 66 PHE HD2 H 7.020 . . 706 66 66 PHE HE1 H 6.762 . . 707 66 66 PHE HE2 H 6.762 . . 708 66 66 PHE C C 176.611 . . 709 66 66 PHE CA C 59.372 . . 710 66 66 PHE CB C 39.776 . . 711 66 66 PHE CD1 C 131.829 . . 712 66 66 PHE CD2 C 131.829 . . 713 66 66 PHE CE1 C 130.252 . . 714 66 66 PHE CE2 C 130.252 . . 715 66 66 PHE N N 121.922 . . 716 67 67 SER H H 8.122 . . 717 67 67 SER HA H 4.187 . . 718 67 67 SER HB2 H 3.675 . . 719 67 67 SER HB3 H 3.417 . . 720 67 67 SER C C 173.898 . . 721 67 67 SER CA C 55.788 . . 722 67 67 SER CB C 63.751 . . 723 67 67 SER N N 123.246 . . 724 68 68 LEU H H 8.499 . . 725 68 68 LEU HA H 3.589 . . 726 68 68 LEU HB2 H 1.362 . . 727 68 68 LEU HB3 H 1.033 . . 728 68 68 LEU HD1 H 0.253 . . 729 68 68 LEU HD2 H 0.519 . . 730 68 68 LEU HG H 1.152 . . 731 68 68 LEU C C 175.612 . . 732 68 68 LEU CA C 58.131 . . 733 68 68 LEU CB C 41.278 . . 734 68 68 LEU CD1 C 24.279 . . 735 68 68 LEU CD2 C 25.497 . . 736 68 68 LEU CG C 26.349 . . 737 68 68 LEU N N 128.968 . . 738 69 69 PHE H H 7.768 . . 739 69 69 PHE HA H 4.380 . . 740 69 69 PHE HB2 H 2.966 . . 741 69 69 PHE HB3 H 2.841 . . 742 69 69 PHE HD1 H 7.043 . . 743 69 69 PHE HD2 H 7.043 . . 744 69 69 PHE HE1 H 7.134 . . 745 69 69 PHE HE2 H 7.134 . . 746 69 69 PHE C C 175.393 . . 747 69 69 PHE CA C 57.879 . . 748 69 69 PHE CB C 38.951 . . 749 69 69 PHE CD1 C 130.417 . . 750 69 69 PHE CD2 C 130.417 . . 751 69 69 PHE CE1 C 130.395 . . 752 69 69 PHE CE2 C 130.395 . . 753 69 69 PHE N N 111.826 . . 754 70 70 ILE H H 6.958 . . 755 70 70 ILE HA H 3.875 . . 756 70 70 ILE HB H 1.526 . . 757 70 70 ILE HD1 H 0.671 . . 758 70 70 ILE HG12 H 1.179 . . 759 70 70 ILE HG13 H 0.838 . . 760 70 70 ILE HG2 H 0.691 . . 761 70 70 ILE C C 176.238 . . 762 70 70 ILE CA C 61.680 . . 763 70 70 ILE CB C 39.461 . . 764 70 70 ILE CD1 C 11.928 . . 765 70 70 ILE CG1 C 27.041 . . 766 70 70 ILE CG2 C 16.981 . . 767 70 70 ILE N N 117.724 . . 768 71 71 ASP H H 8.205 . . 769 71 71 ASP HA H 4.395 . . 770 71 71 ASP HB2 H 2.463 . . 771 71 71 ASP HB3 H 2.110 . . 772 71 71 ASP C C 177.034 . . 773 71 71 ASP CA C 57.255 . . 774 71 71 ASP CB C 42.073 . . 775 71 71 ASP N N 118.281 . . 776 72 72 CYS H H 7.744 . . 777 72 72 CYS HA H 4.709 . . 778 72 72 CYS HB2 H 2.862 . . 779 72 72 CYS HB3 H 2.862 . . 780 72 72 CYS C C 173.102 . . 781 72 72 CYS CA C 56.672 . . 782 72 72 CYS CB C 29.479 . . 783 72 72 CYS N N 117.043 . . 784 73 73 THR H H 8.375 . . 785 73 73 THR HA H 4.352 . . 786 73 73 THR HB H 4.347 . . 787 73 73 THR HG2 H 1.192 . . 788 73 73 THR C C 175.946 . . 789 73 73 THR CA C 64.353 . . 790 73 73 THR CB C 69.739 . . 791 73 73 THR CG2 C 22.685 . . 792 73 73 THR N N 110.103 . . 793 74 74 THR H H 7.096 . . 794 74 74 THR HA H 5.029 . . 795 74 74 THR HB H 4.365 . . 796 74 74 THR HG2 H 1.092 . . 797 74 74 THR C C 175.135 . . 798 74 74 THR CA C 57.857 . . 799 74 74 THR CB C 74.069 . . 800 74 74 THR CG2 C 21.503 . . 801 74 74 THR N N 107.673 . . 802 75 75 VAL H H 7.636 . . 803 75 75 VAL HA H 3.557 . . 804 75 75 VAL HB H 2.457 . . 805 75 75 VAL HG1 H 0.734 . . 806 75 75 VAL HG2 H 0.920 . . 807 75 75 VAL C C 177.888 . . 808 75 75 VAL CA C 67.123 . . 809 75 75 VAL CB C 31.283 . . 810 75 75 VAL CG1 C 24.594 . . 811 75 75 VAL CG2 C 21.553 . . 812 75 75 VAL N N 121.502 . . 813 76 76 ARG H H 8.873 . . 814 76 76 ARG HA H 3.813 . . 815 76 76 ARG HB2 H 1.888 . . 816 76 76 ARG HB3 H 1.783 . . 817 76 76 ARG HD2 H 3.312 . . 818 76 76 ARG HD3 H 3.070 . . 819 76 76 ARG HE H 7.376 . . 820 76 76 ARG HG2 H 1.749 . . 821 76 76 ARG HG3 H 1.505 . . 822 76 76 ARG C C 177.120 . . 823 76 76 ARG CA C 59.104 . . 824 76 76 ARG CB C 31.223 . . 825 76 76 ARG CD C 43.519 . . 826 76 76 ARG CG C 26.033 . . 827 76 76 ARG N N 119.912 . . 828 76 76 ARG NE N 121.157 . . 829 77 77 ALA H H 7.809 . . 830 77 77 ALA HA H 4.323 . . 831 77 77 ALA HB H 1.725 . . 832 77 77 ALA C C 181.145 . . 833 77 77 ALA CA C 54.997 . . 834 77 77 ALA CB C 18.946 . . 835 77 77 ALA N N 119.929 . . 836 78 78 LEU H H 8.318 . . 837 78 78 LEU HA H 4.684 . . 838 78 78 LEU HB2 H 2.584 . . 839 78 78 LEU HB3 H 1.708 . . 840 78 78 LEU HD1 H 1.087 . . 841 78 78 LEU HD2 H 1.117 . . 842 78 78 LEU HG H 1.581 . . 843 78 78 LEU C C 178.036 . . 844 78 78 LEU CA C 58.394 . . 845 78 78 LEU CB C 42.110 . . 846 78 78 LEU CD1 C 27.127 . . 847 78 78 LEU CD2 C 24.161 . . 848 78 78 LEU CG C 27.454 . . 849 78 78 LEU N N 121.210 . . 850 79 79 LYS H H 8.698 . . 851 79 79 LYS HA H 3.766 . . 852 79 79 LYS HB2 H 2.016 . . 853 79 79 LYS HB3 H 1.804 . . 854 79 79 LYS HD2 H 1.644 . . 855 79 79 LYS HD3 H 1.644 . . 856 79 79 LYS HE2 H 2.849 . . 857 79 79 LYS HE3 H 2.777 . . 858 79 79 LYS HG2 H 1.816 . . 859 79 79 LYS HG3 H 1.190 . . 860 79 79 LYS C C 178.108 . . 861 79 79 LYS CA C 61.212 . . 862 79 79 LYS CB C 32.778 . . 863 79 79 LYS CD C 30.489 . . 864 79 79 LYS CE C 42.062 . . 865 79 79 LYS CG C 26.639 . . 866 79 79 LYS N N 119.577 . . 867 80 80 ASP H H 8.708 . . 868 80 80 ASP HA H 4.365 . . 869 80 80 ASP HB2 H 2.782 . . 870 80 80 ASP HB3 H 2.670 . . 871 80 80 ASP C C 179.276 . . 872 80 80 ASP CA C 57.475 . . 873 80 80 ASP CB C 40.151 . . 874 80 80 ASP N N 118.180 . . 875 81 81 PHE H H 8.274 . . 876 81 81 PHE HA H 4.286 . . 877 81 81 PHE HB2 H 3.394 . . 878 81 81 PHE HB3 H 3.394 . . 879 81 81 PHE HD1 H 7.171 . . 880 81 81 PHE HD2 H 7.171 . . 881 81 81 PHE C C 177.607 . . 882 81 81 PHE CA C 60.894 . . 883 81 81 PHE CB C 40.241 . . 884 81 81 PHE CD1 C 130.934 . . 885 81 81 PHE CD2 C 130.934 . . 886 81 81 PHE N N 121.598 . . 887 82 82 MET H H 8.337 . . 888 82 82 MET HA H 4.095 . . 889 82 82 MET HB2 H 2.261 . . 890 82 82 MET HB3 H 1.682 . . 891 82 82 MET HE H 1.458 . . 892 82 82 MET HG2 H 2.783 . . 893 82 82 MET HG3 H 2.490 . . 894 82 82 MET C C 177.849 . . 895 82 82 MET CA C 56.934 . . 896 82 82 MET CB C 32.214 . . 897 82 82 MET CE C 18.116 . . 898 82 82 MET CG C 33.761 . . 899 82 82 MET N N 116.622 . . 900 83 83 LEU H H 8.502 . . 901 83 83 LEU HA H 4.223 . . 902 83 83 LEU HB2 H 1.893 . . 903 83 83 LEU HB3 H 1.523 . . 904 83 83 LEU HD1 H 0.814 . . 905 83 83 LEU HD2 H 0.846 . . 906 83 83 LEU HG H 1.756 . . 907 83 83 LEU C C 178.826 . . 908 83 83 LEU CA C 56.368 . . 909 83 83 LEU CB C 42.619 . . 910 83 83 LEU CD1 C 22.460 . . 911 83 83 LEU CD2 C 25.206 . . 912 83 83 LEU CG C 26.834 . . 913 83 83 LEU N N 118.175 . . 914 84 84 GLY H H 7.707 . . 915 84 84 GLY HA2 H 3.910 . . 916 84 84 GLY HA3 H 3.910 . . 917 84 84 GLY C C 173.891 . . 918 84 84 GLY CA C 45.697 . . 919 84 84 GLY N N 107.162 . . 920 85 85 SER H H 8.133 . . 921 85 85 SER HA H 4.410 . . 922 85 85 SER HB2 H 3.831 . . 923 85 85 SER HB3 H 3.776 . . 924 85 85 SER C C 175.071 . . 925 85 85 SER CA C 58.356 . . 926 85 85 SER CB C 64.074 . . 927 85 85 SER N N 114.691 . . 928 86 86 GLY H H 8.404 . . 929 86 86 GLY HA2 H 3.945 . . 930 86 86 GLY HA3 H 3.945 . . 931 86 86 GLY C C 173.835 . . 932 86 86 GLY CA C 45.393 . . 933 86 86 GLY N N 110.731 . . 934 87 87 ASP H H 8.219 . . 935 87 87 ASP HA H 4.606 . . 936 87 87 ASP HB2 H 2.681 . . 937 87 87 ASP HB3 H 2.578 . . 938 87 87 ASP C C 175.861 . . 939 87 87 ASP CA C 54.308 . . 940 87 87 ASP CB C 41.405 . . 941 87 87 ASP N N 120.512 . . 942 88 88 ALA H H 8.273 . . 943 88 88 ALA HA H 4.341 . . 944 88 88 ALA HB H 1.381 . . 945 88 88 ALA C C 177.138 . . 946 88 88 ALA CA C 52.479 . . 947 88 88 ALA CB C 19.420 . . 948 88 88 ALA N N 124.698 . . 949 89 89 GLY H H 7.987 . . 950 89 89 GLY HA2 H 3.728 . . 951 89 89 GLY HA3 H 3.728 . . 952 89 89 GLY CA C 46.165 . . 953 89 89 GLY N N 114.352 . . stop_ save_