data_30006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an octanoyl- loaded acyl carrier protein domain from module MLSA2 of the mycolactone polyketide synthase ; _BMRB_accession_number 30006 _BMRB_flat_file_name bmr30006.str _Entry_type original _Submission_date 2016-01-28 _Accession_date 2016-01-28 _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 Vance S. . . 2 Tkachenko O. . . 3 Thomas B. . . 4 Bassuni M. . . 5 Hong H. . . 6 Nietlispach D. . . 7 Broadhurst R. W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 315 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-14 original BMRB . stop_ _Original_release_date 2016-03-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The dynamics of a sticky swinging arm: studies of an acyl carrier protein domain from the mycolactone polyketide synthase ; _Citation_status 'in preparation' _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 Vance S. . . 2 Tkachenko O. . . 3 Thomas B. . . 4 Bassuni M. . . 5 Hong H. . . 6 Nietlispach D. . . 7 Broadhurst R. W. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Type I modular polyketide synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 66S $entity_66S stop_ _System_molecular_weight . _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 'Type I modular polyketide synthase' _Molecular_mass 10237.473 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSHMRLNGLSPQQQQQTLAT LVAAATATVLGHHTPESISP ATAFKDLGIDSLTALELRNT LTHNTGLDLPPTLIFDHPTP HALTQHLHTRLTQSH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2046 GLY 2 2047 SER 3 2048 HIS 4 2049 MET 5 2050 ARG 6 2051 LEU 7 2052 ASN 8 2053 GLY 9 2054 LEU 10 2055 SER 11 2056 PRO 12 2057 GLN 13 2058 GLN 14 2059 GLN 15 2060 GLN 16 2061 GLN 17 2062 THR 18 2063 LEU 19 2064 ALA 20 2065 THR 21 2066 LEU 22 2067 VAL 23 2068 ALA 24 2069 ALA 25 2070 ALA 26 2071 THR 27 2072 ALA 28 2073 THR 29 2074 VAL 30 2075 LEU 31 2076 GLY 32 2077 HIS 33 2078 HIS 34 2079 THR 35 2080 PRO 36 2081 GLU 37 2082 SER 38 2083 ILE 39 2084 SER 40 2085 PRO 41 2086 ALA 42 2087 THR 43 2088 ALA 44 2089 PHE 45 2090 LYS 46 2091 ASP 47 2092 LEU 48 2093 GLY 49 2094 ILE 50 2095 ASP 51 2096 SER 52 2097 LEU 53 2098 THR 54 2099 ALA 55 2100 LEU 56 2101 GLU 57 2102 LEU 58 2103 ARG 59 2104 ASN 60 2105 THR 61 2106 LEU 62 2107 THR 63 2108 HIS 64 2109 ASN 65 2110 THR 66 2111 GLY 67 2112 LEU 68 2113 ASP 69 2114 LEU 70 2115 PRO 71 2116 PRO 72 2117 THR 73 2118 LEU 74 2119 ILE 75 2120 PHE 76 2121 ASP 77 2122 HIS 78 2123 PRO 79 2124 THR 80 2125 PRO 81 2126 HIS 82 2127 ALA 83 2128 LEU 84 2129 THR 85 2130 GLN 86 2131 HIS 87 2132 LEU 88 2133 HIS 89 2134 THR 90 2135 ARG 91 2136 LEU 92 2137 THR 93 2138 GLN 94 2139 SER 95 2140 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_66S _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _BMRB_code 66S _PDB_code 66S _Molecular_mass 484.544 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P24 P24 P . 0 . ? O26 O26 O . 0 . ? O23 O23 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 . ? S1 S1 S . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H1 H1 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H30B H30B H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? H31B H31B H . 0 . ? H32 H32 H . 0 . ? HO33 HO33 H . 0 . ? HN36 HN36 H . 0 . ? H37 H37 H . 0 . ? H37A H37A H . 0 . ? H38 H38 H . 0 . ? H38A H38A H . 0 . ? HN41 HN41 H . 0 . ? H42 H42 H . 0 . ? H42A H42A H . 0 . ? H43 H43 H . 0 . ? H43A H43A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? OP3 OP3 O . 0 . ? HOP3 HOP3 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 DOUB P24 O26 ? ? SING P24 O23 ? ? SING P24 O27 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C32 O33 ? ? SING C32 C34 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING C37 C38 ? ? SING C38 C39 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING C42 C43 ? ? SING C43 S1 ? ? SING S1 C1 ? ? DOUB C1 O1 ? ? SING C1 C2 ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C6 C7 ? ? SING C7 C8 ? ? SING O23 H1 ? ? SING C28 H28 ? ? SING C28 H28A ? ? SING C30 H30 ? ? SING C30 H30A ? ? SING C30 H30B ? ? SING C31 H31 ? ? SING C31 H31A ? ? SING C31 H31B ? ? SING C32 H32 ? ? SING O33 HO33 ? ? SING N36 HN36 ? ? SING C37 H37 ? ? SING C37 H37A ? ? SING C38 H38 ? ? SING C38 H38A ? ? SING N41 HN41 ? ? SING C42 H42 ? ? SING C42 H42A ? ? SING C43 H43 ? ? SING C43 H43A ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING P24 OP3 ? ? SING OP3 HOP3 ? ? 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 _Gene_mnemonic $entity_1 'high GC Gram+' 1809 Bacteria . Mycobacterium ulcerans 'mlsA2, MUP039c' $entity_66S 'high GC Gram+' 1809 Bacteria . Mycobacterium ulcerans mlsA2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . Tuner Plasmid . $entity_66S 'recombinant technology' . . . 'Tuner (DE3)' . PLASMID pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '150 mM sodium phosphate, 0.1 mM 3,3,3-trimethylsilylpropionate, sodium salt, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling '3,3,3-trimethylsilylpropionate, sodium salt' 0.1 mM 'natural abundance' 'sodium phosphate' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX500 _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX800 _Field_strength 800 _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_15N-HSQC-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HSQC-TOCSY' _Sample_label $sample_1 save_ save_3D_15N-HSQC-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HSQC-NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_13C-HSQC-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-HSQC-NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.5 .05 pH pressure 1 . atm temperature 283 .2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0.000 internal direct . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.000 na indirect . . . 0.10132912 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D [1H,15N]-HSQC' '3D 15N-HSQC-TOCSY' '3D 15N-HSQC-NOESY' '3D HNCA' '3D HN(CO)CA' '3D 13C-HSQC-NOESY' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 2047 2 SER CB C 64.344 0.161 1 2 2047 2 SER HA H 4.47 0 1 3 2047 2 SER HB2 H 3.813 0.002 1 4 2047 2 SER HB3 H 3.813 0.002 1 5 2048 3 HIS CA C 55.93 0 1 6 2048 3 HIS CB C 31.226 0.057 1 7 2048 3 HIS CD2 C 120.171 0.085 1 8 2048 3 HIS CE1 C 138.574 0 1 9 2048 3 HIS HA H 4.74 0.001 1 10 2048 3 HIS HB2 H 3.086 0 2 11 2048 3 HIS HB3 H 3.092 0.006 2 12 2048 3 HIS HD2 H 6.947 0.002 1 13 2048 3 HIS HE1 H 7.834 0 1 14 2049 4 MET CA C 56.215 0.035 1 15 2049 4 MET CB C 33.307 0.069 1 16 2049 4 MET CE C 17.319 0.031 1 17 2049 4 MET CG C 31.964 0.014 1 18 2049 4 MET H H 8.302 0.005 1 19 2049 4 MET HA H 4.331 0.003 1 20 2049 4 MET HB2 H 2.062 0.013 2 21 2049 4 MET HB3 H 1.995 0.003 2 22 2049 4 MET HE H 2.027 0.013 1 23 2049 4 MET HG2 H 2.417 0.009 2 24 2049 4 MET HG3 H 2.471 0.026 2 25 2049 4 MET N N 121.763 0.123 1 26 2050 5 ARG CA C 55.922 0.052 1 27 2050 5 ARG CB C 30.735 0.031 1 28 2050 5 ARG CD C 43.469 0.007 1 29 2050 5 ARG CG C 27.338 0.032 1 30 2050 5 ARG H H 8.72 0.005 1 31 2050 5 ARG HA H 4.478 0.004 1 32 2050 5 ARG HB2 H 1.833 0.006 2 33 2050 5 ARG HB3 H 1.93 0.006 2 34 2050 5 ARG HD2 H 3.212 0.002 1 35 2050 5 ARG HD3 H 3.212 0.002 1 36 2050 5 ARG HG2 H 1.712 0 2 37 2050 5 ARG HG3 H 1.632 0.012 2 38 2050 5 ARG N N 124.162 0.07 1 39 2051 6 LEU CA C 54.672 0 1 40 2051 6 LEU CB C 42.596 0.053 1 41 2051 6 LEU CD2 C 26.658 0 1 42 2051 6 LEU H H 8.738 0.014 1 43 2051 6 LEU HA H 4.5 0.008 1 44 2051 6 LEU HB2 H 1.741 0.019 2 45 2051 6 LEU HB3 H 1.603 0.005 2 46 2051 6 LEU HD1 H 0.853 0 2 47 2051 6 LEU HD2 H 0.869 0 2 48 2051 6 LEU HG H 1.608 0 1 49 2051 6 LEU N N 122.201 0.027 1 50 2052 7 ASN CA C 55.112 0 1 51 2052 7 ASN CB C 38.321 0.005 1 52 2052 7 ASN H H 8.309 0.006 1 53 2052 7 ASN HA H 4.47 0 1 54 2052 7 ASN HB2 H 2.771 0.001 1 55 2052 7 ASN HB3 H 2.771 0.001 1 56 2052 7 ASN HD21 H 7.814 0.004 1 57 2052 7 ASN HD22 H 7.075 0.004 1 58 2052 7 ASN N N 117.995 0.007 1 59 2052 7 ASN ND2 N 114.081 0.037 1 60 2053 8 GLY CA C 45.501 0.062 1 61 2053 8 GLY HA2 H 3.845 0 2 62 2053 8 GLY HA3 H 4.059 0 2 63 2054 9 LEU CA C 53.67 0 1 64 2054 9 LEU CB C 43.772 0.053 1 65 2054 9 LEU CD1 C 22.585 0.003 2 66 2054 9 LEU CD2 C 25.835 0.075 2 67 2054 9 LEU CG C 27.078 0 1 68 2054 9 LEU H H 7.409 0.007 1 69 2054 9 LEU HA H 4.66 0.009 1 70 2054 9 LEU HB2 H 1.552 0.009 2 71 2054 9 LEU HB3 H 1.866 0.004 2 72 2054 9 LEU HD1 H 0.82 0.001 2 73 2054 9 LEU HD2 H 0.87 0.002 2 74 2054 9 LEU HG H 1.619 0 1 75 2054 9 LEU N N 120.468 0.027 1 76 2055 10 SER CA C 56.716 0.053 1 77 2055 10 SER CB C 62.793 0.059 1 78 2055 10 SER H H 9.05 0.008 1 79 2055 10 SER HA H 4.75 0.004 1 80 2055 10 SER HB2 H 4.039 0.004 2 81 2055 10 SER HB3 H 4.425 0.006 2 82 2055 10 SER N N 119.759 0.14 1 83 2056 11 PRO CA C 66.498 0.059 1 84 2056 11 PRO CB C 31.804 0.078 1 85 2056 11 PRO CD C 50.194 0.001 1 86 2056 11 PRO CG C 28.329 0.005 1 87 2056 11 PRO HA H 4.368 0.007 1 88 2056 11 PRO HB2 H 2.008 0.004 2 89 2056 11 PRO HB3 H 2.503 0.007 2 90 2056 11 PRO HD2 H 3.959 0.01 2 91 2056 11 PRO HD3 H 3.975 0.006 2 92 2056 11 PRO HG2 H 2.287 0.002 2 93 2056 11 PRO HG3 H 2.133 0 2 94 2057 12 GLN CA C 59.493 0.104 1 95 2057 12 GLN CB C 28.146 0.066 1 96 2057 12 GLN CG C 34.172 0.01 1 97 2057 12 GLN H H 8.517 0.004 1 98 2057 12 GLN HA H 4.079 0.007 1 99 2057 12 GLN HB2 H 2.121 0.004 2 100 2057 12 GLN HB3 H 1.991 0.005 2 101 2057 12 GLN HE21 H 7.659 0 1 102 2057 12 GLN HE22 H 6.962 0 1 103 2057 12 GLN HG2 H 2.45 0.003 2 104 2057 12 GLN HG3 H 2.45 0.004 2 105 2057 12 GLN N N 116.441 0.041 1 106 2057 12 GLN NE2 N 112.71 0.034 1 107 2058 13 GLN CA C 58.661 0.089 1 108 2058 13 GLN CB C 29.445 0.05 1 109 2058 13 GLN CG C 34.609 0.071 1 110 2058 13 GLN H H 7.934 0.011 1 111 2058 13 GLN HA H 4.149 0.013 1 112 2058 13 GLN HB2 H 2.443 0.007 2 113 2058 13 GLN HB3 H 2.087 0.002 2 114 2058 13 GLN HE21 H 6.97 0 1 115 2058 13 GLN HE22 H 7.701 0 1 116 2058 13 GLN HG2 H 2.47 0.007 1 117 2058 13 GLN HG3 H 2.47 0.007 1 118 2058 13 GLN N N 120.362 0.064 1 119 2058 13 GLN NE2 N 112.685 0.037 1 120 2059 14 GLN CA C 59.706 0.024 1 121 2059 14 GLN CB C 29.027 0.053 1 122 2059 14 GLN CG C 35.049 0.023 1 123 2059 14 GLN H H 9.115 0.005 1 124 2059 14 GLN HA H 3.829 0.001 1 125 2059 14 GLN HB2 H 2.59 0.003 2 126 2059 14 GLN HB3 H 1.828 0.004 2 127 2059 14 GLN HE21 H 7.102 0 1 128 2059 14 GLN HE22 H 7.409 0 1 129 2059 14 GLN HG2 H 2.343 0.004 2 130 2059 14 GLN HG3 H 2.838 0.006 2 131 2059 14 GLN N N 121.577 0.02 1 132 2059 14 GLN NE2 N 112.257 0.001 1 133 2060 15 GLN CA C 60.159 0.056 1 134 2060 15 GLN CB C 27.82 0.021 1 135 2060 15 GLN CG C 33.959 0.033 1 136 2060 15 GLN H H 7.979 0.005 1 137 2060 15 GLN HA H 3.532 0.006 1 138 2060 15 GLN HB2 H 2.122 0.013 2 139 2060 15 GLN HB3 H 1.958 0 2 140 2060 15 GLN HE21 H 7.055 0 1 141 2060 15 GLN HE22 H 6.822 0 1 142 2060 15 GLN HG2 H 1.942 0.001 2 143 2060 15 GLN HG3 H 2.123 0.005 2 144 2060 15 GLN N N 117.778 0.043 1 145 2060 15 GLN NE2 N 110.377 0.002 1 146 2061 16 GLN CA C 58.827 0.058 1 147 2061 16 GLN CB C 28.563 0.022 1 148 2061 16 GLN CG C 34.017 0.081 1 149 2061 16 GLN H H 8.106 0.005 1 150 2061 16 GLN HA H 4.123 0.011 1 151 2061 16 GLN HB2 H 2.146 0.008 2 152 2061 16 GLN HB3 H 2.196 0.001 2 153 2061 16 GLN HE21 H 7.543 0 1 154 2061 16 GLN HE22 H 6.969 0 1 155 2061 16 GLN HG2 H 2.51 0 2 156 2061 16 GLN HG3 H 2.447 0.004 2 157 2061 16 GLN N N 118.673 0.03 1 158 2061 16 GLN NE2 N 112.714 0 1 159 2062 17 THR CA C 67.206 0.02 1 160 2062 17 THR CB C 68.953 0.015 1 161 2062 17 THR CG2 C 21.28 0.032 1 162 2062 17 THR H H 8.387 0.01 1 163 2062 17 THR HA H 3.978 0.002 1 164 2062 17 THR HB H 4.252 0.003 1 165 2062 17 THR HG2 H 1.203 0.007 1 166 2062 17 THR N N 117.859 0.06 1 167 2063 18 LEU CA C 57.789 0.018 1 168 2063 18 LEU CB C 42.782 0.025 1 169 2063 18 LEU CD1 C 23.028 0 2 170 2063 18 LEU CD2 C 25.525 0.057 2 171 2063 18 LEU CG C 27.217 0 1 172 2063 18 LEU H H 7.935 0.008 1 173 2063 18 LEU HA H 4.119 0.006 1 174 2063 18 LEU HB2 H 2 0.002 2 175 2063 18 LEU HB3 H 1.324 0.006 2 176 2063 18 LEU HD1 H 0.809 0 2 177 2063 18 LEU HD2 H 0.873 0.001 2 178 2063 18 LEU HG H 1.822 0 1 179 2063 18 LEU N N 122.585 0.09 1 180 2064 19 ALA CA C 55.464 0.009 1 181 2064 19 ALA CB C 18.234 0.059 1 182 2064 19 ALA H H 8.895 0.003 1 183 2064 19 ALA HA H 4.195 0.008 1 184 2064 19 ALA HB H 1.563 0.005 1 185 2064 19 ALA N N 124.077 0.074 1 186 2065 20 THR CA C 66.736 0.044 1 187 2065 20 THR CB C 68.976 0.022 1 188 2065 20 THR CG2 C 21.853 0 1 189 2065 20 THR H H 8.304 0.004 1 190 2065 20 THR HA H 4.006 0.003 1 191 2065 20 THR HB H 4.329 0.006 1 192 2065 20 THR HG2 H 1.323 0 1 193 2065 20 THR N N 117.094 0.059 1 194 2066 21 LEU CA C 58.724 0.019 1 195 2066 21 LEU CB C 42.031 0.046 1 196 2066 21 LEU CD1 C 25.994 0.048 2 197 2066 21 LEU CD2 C 24.914 0.056 2 198 2066 21 LEU CG C 27.123 0.01 1 199 2066 21 LEU H H 7.763 0.007 1 200 2066 21 LEU HA H 4.236 0.017 1 201 2066 21 LEU HB2 H 1.79 0.001 2 202 2066 21 LEU HB3 H 1.981 0.004 2 203 2066 21 LEU HD1 H 0.8 0.007 2 204 2066 21 LEU HD2 H 0.858 0.024 2 205 2066 21 LEU HG H 1.616 0.005 1 206 2066 21 LEU N N 124.516 0.031 1 207 2067 22 VAL CA C 67.756 0.048 1 208 2067 22 VAL CB C 31.942 0.034 1 209 2067 22 VAL CG1 C 24.347 0.03 2 210 2067 22 VAL CG2 C 21.84 0.012 2 211 2067 22 VAL H H 8.812 0.005 1 212 2067 22 VAL HA H 3.525 0.001 1 213 2067 22 VAL HB H 2.257 0.002 1 214 2067 22 VAL HG1 H 1.074 0.014 2 215 2067 22 VAL HG2 H 1.115 0.018 2 216 2067 22 VAL N N 120.12 0.052 1 217 2068 23 ALA CA C 56.369 0.044 1 218 2068 23 ALA CB C 18.064 0.021 1 219 2068 23 ALA H H 8.568 0.006 1 220 2068 23 ALA HA H 4.038 0.002 1 221 2068 23 ALA HB H 1.658 0.009 1 222 2068 23 ALA N N 125.691 0.022 1 223 2069 24 ALA CA C 55.391 0.023 1 224 2069 24 ALA CB C 18.119 0.031 1 225 2069 24 ALA H H 8.612 0.03 1 226 2069 24 ALA HA H 4.077 0.001 1 227 2069 24 ALA HB H 1.552 0.003 1 228 2069 24 ALA N N 120.591 0.023 1 229 2070 25 ALA CA C 55.346 0.032 1 230 2070 25 ALA CB C 18.915 0.028 1 231 2070 25 ALA H H 8.561 0.012 1 232 2070 25 ALA HA H 4.178 0.004 1 233 2070 25 ALA HB H 1.443 0.005 1 234 2070 25 ALA N N 121.675 0.057 1 235 2071 26 THR CA C 68.272 0.008 1 236 2071 26 THR CB C 68.102 0.046 1 237 2071 26 THR CG2 C 22.12 0.087 1 238 2071 26 THR H H 8.197 0.008 1 239 2071 26 THR HA H 4.327 0.009 1 240 2071 26 THR HB H 3.694 0.002 1 241 2071 26 THR HG2 H 1.257 0.005 1 242 2071 26 THR N N 115.564 0.03 1 243 2072 27 ALA CA C 55.478 0.042 1 244 2072 27 ALA CB C 18.239 0.05 1 245 2072 27 ALA H H 8.38 0.004 1 246 2072 27 ALA HA H 3.701 0.003 1 247 2072 27 ALA HB H 1.401 0.008 1 248 2072 27 ALA N N 121.976 0.013 1 249 2073 28 THR CA C 67 0.01 1 250 2073 28 THR CB C 68.771 0 1 251 2073 28 THR CG2 C 21.671 0 1 252 2073 28 THR H H 8.186 0.005 1 253 2073 28 THR HA H 3.928 0.002 1 254 2073 28 THR HB H 4.347 0 1 255 2073 28 THR HG2 H 1.266 0 1 256 2073 28 THR N N 114.723 0.036 1 257 2074 29 VAL CA C 65.104 0.027 1 258 2074 29 VAL CB C 31.521 0.036 1 259 2074 29 VAL CG1 C 21.822 0.014 2 260 2074 29 VAL CG2 C 21.605 0.026 2 261 2074 29 VAL H H 7.91 0.009 1 262 2074 29 VAL HA H 4.009 0.001 1 263 2074 29 VAL HB H 2.207 0.007 1 264 2074 29 VAL HG1 H 1.051 0.018 2 265 2074 29 VAL HG2 H 1.002 0.008 2 266 2074 29 VAL N N 118.744 0.075 1 267 2075 30 LEU CA C 55.404 0.026 1 268 2075 30 LEU CB C 42.79 0.06 1 269 2075 30 LEU CD1 C 22.545 0.011 2 270 2075 30 LEU CD2 C 26.996 0.051 2 271 2075 30 LEU CG C 26.844 0.073 1 272 2075 30 LEU H H 7.669 0.007 1 273 2075 30 LEU HA H 4.313 0.004 1 274 2075 30 LEU HB2 H 1.577 0.012 2 275 2075 30 LEU HB3 H 1.365 0.016 2 276 2075 30 LEU HD1 H 0.793 0.012 2 277 2075 30 LEU HD2 H 0.788 0.011 2 278 2075 30 LEU HG H 1.765 0.001 1 279 2075 30 LEU N N 118.337 0.037 1 280 2076 31 GLY CA C 46.042 0.076 1 281 2076 31 GLY H H 7.765 0.004 1 282 2076 31 GLY HA2 H 3.775 0.006 2 283 2076 31 GLY HA3 H 4.127 0.006 2 284 2076 31 GLY N N 107.505 0.042 1 285 2077 32 HIS CA C 63.631 0 1 286 2077 32 HIS CB C 32.159 0 1 287 2077 32 HIS CD2 C 118.761 0.042 1 288 2077 32 HIS CE1 C 138.565 0.021 1 289 2077 32 HIS HA H 4.392 0 1 290 2077 32 HIS HB2 H 2.342 0.01 1 291 2077 32 HIS HD2 H 6.875 0.001 1 292 2077 32 HIS HE1 H 7.679 0.002 1 293 2078 33 HIS CA C 57.278 0.046 1 294 2078 33 HIS CB C 31.097 0 1 295 2078 33 HIS CD2 C 119.759 0.035 1 296 2078 33 HIS CE1 C 138.588 0 1 297 2078 33 HIS H H 8.698 0.005 1 298 2078 33 HIS HA H 4.533 0.006 1 299 2078 33 HIS HB2 H 3.097 0.005 2 300 2078 33 HIS HB3 H 3.243 0.003 2 301 2078 33 HIS HD2 H 6.958 0.001 1 302 2078 33 HIS HE1 H 7.895 0 1 303 2078 33 HIS N N 121.021 0.005 1 304 2079 34 THR CB C 69.561 0.047 1 305 2079 34 THR CG2 C 21.406 0 1 306 2079 34 THR H H 8.764 0 1 307 2079 34 THR HA H 4.934 0 1 308 2079 34 THR HB H 4.373 0.005 1 309 2079 34 THR HG2 H 1.21 0.009 1 310 2079 34 THR N N 113.537 0 1 311 2080 35 PRO CA C 64.837 0.052 1 312 2080 35 PRO CB C 31.716 0.044 1 313 2080 35 PRO CD C 50.924 0.08 1 314 2080 35 PRO CG C 27.889 0.071 1 315 2080 35 PRO HA H 4.259 0.004 1 316 2080 35 PRO HB2 H 2.102 0.024 2 317 2080 35 PRO HB3 H 2.142 0.009 2 318 2080 35 PRO HD2 H 3.711 0.007 2 319 2080 35 PRO HD3 H 3.938 0.003 2 320 2080 35 PRO HG2 H 2.132 0.003 2 321 2080 35 PRO HG3 H 2.007 0 2 322 2081 36 GLU CA C 58.769 0 1 323 2081 36 GLU CB C 29.02 0.048 1 324 2081 36 GLU CG C 36.53 0.018 1 325 2081 36 GLU H H 9.068 0.005 1 326 2081 36 GLU HA H 4.13 0.004 1 327 2081 36 GLU HB2 H 2.043 0.006 1 328 2081 36 GLU HB3 H 2.043 0.006 1 329 2081 36 GLU HG2 H 2.314 0.002 1 330 2081 36 GLU HG3 H 2.314 0.002 1 331 2081 36 GLU N N 117.933 0.044 1 332 2082 37 SER CA C 59.03 0.02 1 333 2082 37 SER CB C 63.842 0.051 1 334 2082 37 SER H H 8.107 0.004 1 335 2082 37 SER HA H 4.429 0.001 1 336 2082 37 SER HB2 H 3.982 0.004 2 337 2082 37 SER HB3 H 3.863 0.001 2 338 2082 37 SER N N 114.123 0.037 1 339 2083 38 ILE CA C 59.576 0.03 1 340 2083 38 ILE CB C 36.46 0.015 1 341 2083 38 ILE CD1 C 11.741 0.082 1 342 2083 38 ILE CG1 C 26.964 0.023 1 343 2083 38 ILE CG2 C 17.351 0.057 1 344 2083 38 ILE H H 7.602 0.004 1 345 2083 38 ILE HA H 4.022 0.008 1 346 2083 38 ILE HB H 2.197 0.004 1 347 2083 38 ILE HD1 H 0.744 0.001 1 348 2083 38 ILE HG12 H 1.686 0.004 2 349 2083 38 ILE HG13 H 1.453 0.01 2 350 2083 38 ILE HG2 H 0.785 0.002 1 351 2083 38 ILE N N 123.096 0.045 1 352 2084 39 SER CB C 63.348 0.052 1 353 2084 39 SER H H 8.273 0.009 1 354 2084 39 SER HA H 4.868 0.002 1 355 2084 39 SER HB2 H 3.978 0.006 1 356 2084 39 SER HB3 H 3.978 0.006 1 357 2084 39 SER N N 125.467 0.023 1 358 2085 40 PRO CA C 64.771 0.032 1 359 2085 40 PRO CB C 32.162 0.042 1 360 2085 40 PRO CD C 51.155 0.068 1 361 2085 40 PRO CG C 27.734 0.009 1 362 2085 40 PRO HA H 4.213 0.004 1 363 2085 40 PRO HB2 H 1.972 0.017 2 364 2085 40 PRO HB3 H 2.413 0.002 2 365 2085 40 PRO HD2 H 4.064 0.002 2 366 2085 40 PRO HD3 H 3.821 0.002 2 367 2085 40 PRO HG2 H 2.062 0 2 368 2085 40 PRO HG3 H 2.02 0.012 2 369 2086 41 ALA CA C 51.467 0.006 1 370 2086 41 ALA CB C 19.482 0.021 1 371 2086 41 ALA H H 7.607 0.016 1 372 2086 41 ALA HA H 4.451 0 1 373 2086 41 ALA HB H 1.328 0.001 1 374 2086 41 ALA N N 115.588 0.03 1 375 2087 42 THR CA C 63.28 0.026 1 376 2087 42 THR CB C 69.516 0.009 1 377 2087 42 THR CG2 C 22.478 0.078 1 378 2087 42 THR H H 7.56 0.002 1 379 2087 42 THR HA H 3.997 0.008 1 380 2087 42 THR HB H 3.977 0.007 1 381 2087 42 THR HG2 H 1.358 0.003 1 382 2087 42 THR N N 118.909 0.022 1 383 2088 43 ALA CA C 51.82 0.033 1 384 2088 43 ALA CB C 18.143 0.009 1 385 2088 43 ALA H H 8.774 0.002 1 386 2088 43 ALA HA H 4.45 0.001 1 387 2088 43 ALA HB H 1.535 0.002 1 388 2088 43 ALA N N 126.26 0.031 1 389 2089 44 PHE CA C 62.858 0.024 1 390 2089 44 PHE CB C 38.385 0.025 1 391 2089 44 PHE CD1 C 131.517 0.046 3 392 2089 44 PHE CD2 C 131.517 0.046 3 393 2089 44 PHE CE1 C 132.595 0.018 3 394 2089 44 PHE CE2 C 132.595 0.018 3 395 2089 44 PHE CZ C 128.87 0.066 1 396 2089 44 PHE H H 8.66 0.009 1 397 2089 44 PHE HA H 4.169 0.002 1 398 2089 44 PHE HB2 H 2.796 0.008 2 399 2089 44 PHE HB3 H 2.767 0.016 2 400 2089 44 PHE HD1 H 7.148 0.011 3 401 2089 44 PHE HD2 H 7.148 0.011 3 402 2089 44 PHE HE1 H 7.643 0.002 3 403 2089 44 PHE HE2 H 7.643 0.002 3 404 2089 44 PHE HZ H 6.913 0.002 1 405 2089 44 PHE N N 121.677 0.031 1 406 2090 45 LYS CA C 59.647 0.027 1 407 2090 45 LYS CB C 32.614 0.035 1 408 2090 45 LYS CD C 29.467 0.023 1 409 2090 45 LYS CE C 42.182 0.052 1 410 2090 45 LYS CG C 24.686 0.01 1 411 2090 45 LYS H H 9.224 0.003 1 412 2090 45 LYS HA H 4.299 0.006 1 413 2090 45 LYS HB2 H 1.747 0.004 2 414 2090 45 LYS HB3 H 1.93 0.002 2 415 2090 45 LYS HD2 H 1.749 0.005 1 416 2090 45 LYS HD3 H 1.749 0.005 1 417 2090 45 LYS HE2 H 3.032 0.002 1 418 2090 45 LYS HE3 H 3.032 0.002 1 419 2090 45 LYS HG2 H 1.492 0.009 1 420 2090 45 LYS HG3 H 1.492 0.009 1 421 2090 45 LYS N N 118.251 0.038 1 422 2091 46 ASP CA C 56.596 0 1 423 2091 46 ASP CB C 40.565 0.075 1 424 2091 46 ASP H H 7.183 0.005 1 425 2091 46 ASP HA H 4.631 0 1 426 2091 46 ASP HB2 H 2.826 0.005 1 427 2091 46 ASP HB3 H 2.826 0.005 1 428 2091 46 ASP N N 119.897 0.019 1 429 2092 47 LEU CA C 55.575 0.04 1 430 2092 47 LEU CB C 42.73 0.038 1 431 2092 47 LEU CD1 C 26.347 0 2 432 2092 47 LEU CD2 C 23.1 0.029 2 433 2092 47 LEU CG C 26.282 0 1 434 2092 47 LEU H H 7.822 0.005 1 435 2092 47 LEU HA H 4.375 0.003 1 436 2092 47 LEU HB2 H 1.597 0.002 2 437 2092 47 LEU HB3 H 2.115 0.002 2 438 2092 47 LEU HD1 H 0.782 0.002 2 439 2092 47 LEU HD2 H 0.922 0.001 2 440 2092 47 LEU HG H 1.705 0 1 441 2092 47 LEU N N 119.574 0.01 1 442 2093 48 GLY CA C 44.869 0.01 1 443 2093 48 GLY H H 7.49 0.005 1 444 2093 48 GLY HA2 H 3.754 0.001 2 445 2093 48 GLY HA3 H 4.474 0.002 2 446 2093 48 GLY N N 102.587 0.028 1 447 2094 49 ILE CA C 59.597 0.017 1 448 2094 49 ILE CB C 36.313 0.039 1 449 2094 49 ILE CD1 C 10.828 0.07 1 450 2094 49 ILE CG1 C 28.028 0.062 1 451 2094 49 ILE CG2 C 17.687 0.046 1 452 2094 49 ILE H H 7.528 0.018 1 453 2094 49 ILE HA H 4.012 0.006 1 454 2094 49 ILE HB H 1.721 0.004 1 455 2094 49 ILE HD1 H 0.743 0.013 1 456 2094 49 ILE HG12 H 1.544 0.003 2 457 2094 49 ILE HG13 H 1.43 0.003 2 458 2094 49 ILE HG2 H 0.761 0.008 1 459 2094 49 ILE N N 122.749 0.046 1 460 2095 50 ASP CB C 42.863 0.051 1 461 2095 50 ASP H H 8.002 0.003 1 462 2095 50 ASP HA H 4.896 0.018 1 463 2095 50 ASP HB2 H 3.268 0.004 2 464 2095 50 ASP HB3 H 2.668 0.005 2 465 2095 50 ASP N N 127.656 0.048 1 466 2096 51 SER CA C 61.213 0.003 1 467 2096 51 SER H H 9.109 0.004 1 468 2096 51 SER HA H 4.207 0.02 1 469 2096 51 SER N N 112.713 0.014 1 470 2097 52 LEU CA C 58.195 0.039 1 471 2097 52 LEU CB C 41.892 0.04 1 472 2097 52 LEU CD1 C 24.15 0.073 2 473 2097 52 LEU CD2 C 24.92 0.062 2 474 2097 52 LEU CG C 27.333 0.058 1 475 2097 52 LEU H H 8.232 0.007 1 476 2097 52 LEU HA H 4.407 0.01 1 477 2097 52 LEU HB2 H 1.763 0.006 2 478 2097 52 LEU HB3 H 2.022 0.009 2 479 2097 52 LEU HD1 H 0.944 0.001 2 480 2097 52 LEU HD2 H 1.005 0.001 2 481 2097 52 LEU HG H 1.742 0.012 1 482 2097 52 LEU N N 122.69 0.037 1 483 2098 53 THR CA C 64.996 0.065 1 484 2098 53 THR CB C 69.28 0.041 1 485 2098 53 THR CG2 C 24.032 0.024 1 486 2098 53 THR H H 8.97 0.01 1 487 2098 53 THR HA H 4.069 0.001 1 488 2098 53 THR HB H 4.201 0.003 1 489 2098 53 THR HG2 H 1.394 0.004 1 490 2098 53 THR N N 114.117 0.052 1 491 2099 54 ALA CA C 55.672 0.051 1 492 2099 54 ALA CB C 18.676 0.037 1 493 2099 54 ALA H H 9.123 0.005 1 494 2099 54 ALA HA H 3.748 0.004 1 495 2099 54 ALA HB H 1.283 0.002 1 496 2099 54 ALA N N 124.805 0.046 1 497 2100 55 LEU CA C 57.723 0 1 498 2100 55 LEU CB C 41.476 0.02 1 499 2100 55 LEU CD1 C 24.379 0.001 2 500 2100 55 LEU CD2 C 24.633 0.042 2 501 2100 55 LEU CG C 27.213 0.029 1 502 2100 55 LEU H H 7.283 0.004 1 503 2100 55 LEU HA H 4.16 0 1 504 2100 55 LEU HB2 H 1.821 0 2 505 2100 55 LEU HB3 H 1.941 0.002 2 506 2100 55 LEU HD1 H 1.061 0.002 2 507 2100 55 LEU HD2 H 1 0.001 2 508 2100 55 LEU HG H 1.806 0.001 1 509 2100 55 LEU N N 120.65 0.037 1 510 2101 56 GLU CA C 59.334 0.04 1 511 2101 56 GLU CB C 29.586 0.061 1 512 2101 56 GLU CG C 35.931 0.056 1 513 2101 56 GLU H H 7.548 0.004 1 514 2101 56 GLU HA H 4.135 0.007 1 515 2101 56 GLU HB2 H 2.096 0.004 1 516 2101 56 GLU HB3 H 2.096 0.004 1 517 2101 56 GLU HG2 H 2.401 0.003 2 518 2101 56 GLU HG3 H 2.268 0.004 2 519 2101 56 GLU N N 119.599 0.016 1 520 2102 57 LEU CA C 58.475 0.07 1 521 2102 57 LEU CB C 42.127 0.045 1 522 2102 57 LEU CD1 C 26.35 0.019 2 523 2102 57 LEU CD2 C 24.233 0.059 2 524 2102 57 LEU CG C 27.791 0.036 1 525 2102 57 LEU H H 8.689 0.008 1 526 2102 57 LEU HA H 3.972 0.003 1 527 2102 57 LEU HB2 H 1.85 0.003 2 528 2102 57 LEU HB3 H 1.51 0.001 2 529 2102 57 LEU HD1 H 0.497 0.011 2 530 2102 57 LEU HD2 H 0.806 0.002 2 531 2102 57 LEU HG H 1.325 0.002 1 532 2102 57 LEU N N 122.583 0.055 1 533 2103 58 ARG CA C 60.646 0.032 1 534 2103 58 ARG CD C 43.709 0.069 1 535 2103 58 ARG CG C 26.423 0.042 1 536 2103 58 ARG H H 7.815 0.003 1 537 2103 58 ARG HA H 3.716 0.003 1 538 2103 58 ARG HD2 H 3.21 0.003 2 539 2103 58 ARG HD3 H 3.046 0.004 2 540 2103 58 ARG HG2 H 1.999 0.006 2 541 2103 58 ARG HG3 H 1.4 0.004 2 542 2103 58 ARG N N 119.653 0 1 543 2104 59 ASN CA C 56.24 0.027 1 544 2104 59 ASN CB C 37.186 0.026 1 545 2104 59 ASN H H 8.872 0.005 1 546 2104 59 ASN HA H 4.405 0.004 1 547 2104 59 ASN HB2 H 2.887 0.002 2 548 2104 59 ASN HB3 H 3.079 0.002 2 549 2104 59 ASN HD21 H 7.835 0.001 1 550 2104 59 ASN HD22 H 6.952 0.006 1 551 2104 59 ASN N N 120.372 0.041 1 552 2104 59 ASN ND2 N 111.784 0.044 1 553 2105 60 THR CA C 66.988 0.033 1 554 2105 60 THR CB C 68.985 0.03 1 555 2105 60 THR CG2 C 21.676 0 1 556 2105 60 THR H H 8.579 0.007 1 557 2105 60 THR HA H 4.126 0.001 1 558 2105 60 THR HB H 4.321 0.013 1 559 2105 60 THR HG2 H 1.311 0 1 560 2105 60 THR N N 119.579 0.055 1 561 2106 61 LEU CA C 58.325 0.028 1 562 2106 61 LEU CB C 41.734 0.016 1 563 2106 61 LEU CD1 C 22.872 0.001 2 564 2106 61 LEU CD2 C 28.117 0.04 2 565 2106 61 LEU CG C 27.153 0 1 566 2106 61 LEU H H 8.316 0.007 1 567 2106 61 LEU HA H 4.173 0.002 1 568 2106 61 LEU HB2 H 1.094 0.003 2 569 2106 61 LEU HB3 H 1.976 0 2 570 2106 61 LEU HD1 H 0.778 0.003 2 571 2106 61 LEU HD2 H 0.811 0.002 2 572 2106 61 LEU HG H 1.821 0 1 573 2106 61 LEU N N 121.626 0.038 1 574 2107 62 THR CA C 67.502 0.025 1 575 2107 62 THR CB C 69.3 0 1 576 2107 62 THR CG2 C 21.579 0 1 577 2107 62 THR H H 9.118 0.007 1 578 2107 62 THR HA H 4.202 0.018 1 579 2107 62 THR HB H 4.35 0 1 580 2107 62 THR HG2 H 1.329 0.003 1 581 2107 62 THR N N 123.356 0.029 1 582 2108 63 HIS CA C 59.906 0.023 1 583 2108 63 HIS CB C 30.301 0.008 1 584 2108 63 HIS CD2 C 120.15 0.02 1 585 2108 63 HIS H H 7.951 0.004 1 586 2108 63 HIS HA H 4.386 0.006 1 587 2108 63 HIS HB2 H 3.306 0.006 1 588 2108 63 HIS HB3 H 3.306 0.006 1 589 2108 63 HIS HD2 H 7.027 0.001 1 590 2108 63 HIS N N 122.264 0.014 1 591 2109 64 ASN CA C 55.951 0 1 592 2109 64 ASN CB C 40.888 0.093 1 593 2109 64 ASN H H 8.274 0.009 1 594 2109 64 ASN HA H 4.59 0.011 1 595 2109 64 ASN HB2 H 2.845 0.005 2 596 2109 64 ASN HB3 H 2.691 0.003 2 597 2109 64 ASN HD21 H 7.43 0.004 1 598 2109 64 ASN HD22 H 7.332 0.004 1 599 2109 64 ASN N N 113.492 0.036 1 600 2109 64 ASN ND2 N 110.54 0.015 1 601 2110 65 THR CA C 63.054 0.064 1 602 2110 65 THR CB C 72.452 0.043 1 603 2110 65 THR CG2 C 21.383 0.006 1 604 2110 65 THR H H 8.013 0.009 1 605 2110 65 THR HA H 4.534 0.018 1 606 2110 65 THR HB H 4.151 0.005 1 607 2110 65 THR HG2 H 1.257 0.001 1 608 2110 65 THR N N 105.118 0.054 1 609 2111 66 GLY CA C 45.926 0.04 1 610 2111 66 GLY H H 8.208 0.003 1 611 2111 66 GLY HA2 H 4.114 0.004 2 612 2111 66 GLY HA3 H 3.789 0.006 2 613 2111 66 GLY N N 111.304 0.028 1 614 2112 67 LEU CA C 53.828 0.052 1 615 2112 67 LEU CB C 44.07 0.027 1 616 2112 67 LEU CD1 C 26.48 0 2 617 2112 67 LEU CD2 C 22.805 0.026 2 618 2112 67 LEU CG C 26.816 0 1 619 2112 67 LEU H H 7.659 0.001 1 620 2112 67 LEU HA H 4.285 0.003 1 621 2112 67 LEU HB2 H 1.066 0.003 2 622 2112 67 LEU HB3 H 1.589 0 2 623 2112 67 LEU HD1 H 0.756 0 2 624 2112 67 LEU HD2 H 0.672 0.007 2 625 2112 67 LEU HG H 1.41 0.006 1 626 2112 67 LEU N N 120.026 0.034 1 627 2113 68 ASP CA C 53.904 0.053 1 628 2113 68 ASP CB C 40.248 0.048 1 629 2113 68 ASP H H 8.556 0.003 1 630 2113 68 ASP HA H 4.632 0.004 1 631 2113 68 ASP HB2 H 2.687 0.003 2 632 2113 68 ASP HB3 H 2.536 0.003 2 633 2113 68 ASP N N 120.805 0.026 1 634 2114 69 LEU CB C 43.367 0 1 635 2114 69 LEU CD1 C 21.717 0 2 636 2114 69 LEU CD2 C 23.049 0.047 2 637 2114 69 LEU H H 7.862 0.003 1 638 2114 69 LEU HA H 4.927 0.005 1 639 2114 69 LEU HB3 H 1.412 0 1 640 2114 69 LEU HD1 H 1.221 0 2 641 2114 69 LEU HD2 H 0.914 0.009 2 642 2114 69 LEU N N 125.989 0.032 1 643 2115 70 PRO CB C 31.751 0.04 1 644 2115 70 PRO CD C 51.134 0.103 1 645 2115 70 PRO CG C 27.314 0.091 1 646 2115 70 PRO HA H 4.924 0.003 1 647 2115 70 PRO HB2 H 2.018 0.008 2 648 2115 70 PRO HB3 H 2.44 0.008 2 649 2115 70 PRO HD2 H 3.959 0.021 2 650 2115 70 PRO HD3 H 3.709 0.006 2 651 2115 70 PRO HG2 H 2.209 0.004 2 652 2115 70 PRO HG3 H 1.919 0.01 2 653 2116 71 PRO CA C 64.993 0.089 1 654 2116 71 PRO CB C 32.035 0.025 1 655 2116 71 PRO CD C 50.561 0 1 656 2116 71 PRO CG C 27.826 0.008 1 657 2116 71 PRO HA H 4.067 0.004 1 658 2116 71 PRO HB2 H 2.013 0 2 659 2116 71 PRO HB3 H 2.34 0.002 2 660 2116 71 PRO HD2 H 3.918 0.023 2 661 2116 71 PRO HD3 H 3.895 0 2 662 2116 71 PRO HG2 H 2.133 0.003 1 663 2116 71 PRO HG3 H 2.133 0.003 1 664 2117 72 THR CA C 61.634 0.066 1 665 2117 72 THR CB C 68.267 0.073 1 666 2117 72 THR CG2 C 21.856 0.039 1 667 2117 72 THR H H 6.742 0.006 1 668 2117 72 THR HA H 4.217 0.023 1 669 2117 72 THR HB H 4.802 0.006 1 670 2117 72 THR HG2 H 1.167 0.003 1 671 2117 72 THR N N 103.48 0.039 1 672 2118 73 LEU CA C 59.65 0.084 1 673 2118 73 LEU CB C 43.653 0.075 1 674 2118 73 LEU CD1 C 27.797 0.038 2 675 2118 73 LEU CD2 C 24.786 0.055 2 676 2118 73 LEU CG C 26.41 0.07 1 677 2118 73 LEU H H 7.41 0.006 1 678 2118 73 LEU HA H 4.062 0.022 1 679 2118 73 LEU HB2 H 1.721 0.004 2 680 2118 73 LEU HB3 H 2.057 0.013 2 681 2118 73 LEU HD1 H 0.928 0.003 2 682 2118 73 LEU HD2 H 1.104 0.008 2 683 2118 73 LEU HG H 1.562 0.003 1 684 2118 73 LEU N N 123.22 0.015 1 685 2119 74 ILE CA C 60.844 0.017 1 686 2119 74 ILE CB C 35.877 0.03 1 687 2119 74 ILE CD1 C 11.371 0.046 1 688 2119 74 ILE CG1 C 29.129 0.042 1 689 2119 74 ILE CG2 C 18.913 0.022 1 690 2119 74 ILE H H 8.219 0.007 1 691 2119 74 ILE HA H 3.85 0.005 1 692 2119 74 ILE HB H 1.707 0.004 1 693 2119 74 ILE HD1 H 0.219 0.003 1 694 2119 74 ILE HG12 H 1.27 0.006 2 695 2119 74 ILE HG13 H 0.803 0.005 2 696 2119 74 ILE HG2 H 0.427 0.007 1 697 2119 74 ILE N N 113.7 0.021 1 698 2120 75 PHE CA C 59.662 0.028 1 699 2120 75 PHE CB C 38.94 0.027 1 700 2120 75 PHE CD1 C 131.709 0.015 3 701 2120 75 PHE CD2 C 131.709 0.015 3 702 2120 75 PHE CE1 C 131.668 0.064 3 703 2120 75 PHE CE2 C 131.668 0.064 3 704 2120 75 PHE H H 7.497 0.008 1 705 2120 75 PHE HA H 4.282 0.012 1 706 2120 75 PHE HB2 H 2.985 0.005 2 707 2120 75 PHE HB3 H 3.184 0.01 2 708 2120 75 PHE HD1 H 7.193 0.005 3 709 2120 75 PHE HD2 H 7.193 0.005 3 710 2120 75 PHE HE1 H 7.296 0.002 3 711 2120 75 PHE HE2 H 7.296 0.002 3 712 2120 75 PHE HZ H 7.19 0 1 713 2120 75 PHE N N 119.6 0.051 1 714 2121 76 ASP CA C 56.25 0.012 1 715 2121 76 ASP CB C 41.052 0.024 1 716 2121 76 ASP H H 8.004 0.005 1 717 2121 76 ASP HA H 4.03 0.004 1 718 2121 76 ASP HB2 H 1.901 0.002 2 719 2121 76 ASP HB3 H 2.351 0.005 2 720 2121 76 ASP N N 118.495 0.03 1 721 2122 77 HIS CB C 30.569 0.049 1 722 2122 77 HIS CD2 C 121.473 0.04 1 723 2122 77 HIS H H 7.317 0.003 1 724 2122 77 HIS HA H 4.993 0 1 725 2122 77 HIS HB2 H 2.368 0.006 2 726 2122 77 HIS HB3 H 3.154 0.014 2 727 2122 77 HIS HD2 H 6.838 0.002 1 728 2122 77 HIS HE1 H 7.313 0.005 1 729 2122 77 HIS N N 117.484 0.062 1 730 2123 78 PRO CA C 66.304 0 1 731 2123 78 PRO CB C 33.158 0.02 1 732 2123 78 PRO CD C 50.724 0.035 1 733 2123 78 PRO CG C 27.074 0.076 1 734 2123 78 PRO HA H 5.155 0.001 1 735 2123 78 PRO HB2 H 2.359 0.002 2 736 2123 78 PRO HB3 H 2.359 0.002 2 737 2123 78 PRO HD2 H 3.648 0.003 2 738 2123 78 PRO HD3 H 3.403 0.004 2 739 2123 78 PRO HG2 H 2.033 0 2 740 2123 78 PRO HG3 H 1.939 0.006 2 741 2124 79 THR CA C 57.808 0 1 742 2124 79 THR CB C 70.719 0.014 1 743 2124 79 THR CG2 C 21.513 0.041 1 744 2124 79 THR H H 7.435 0.007 1 745 2124 79 THR HA H 4.443 0 1 746 2124 79 THR HB H 4.436 0.002 1 747 2124 79 THR HG2 H 1.008 0.007 1 748 2124 79 THR N N 111.278 0.044 1 749 2125 80 PRO CA C 66.515 0.084 1 750 2125 80 PRO CD C 51.221 0.024 1 751 2125 80 PRO CG C 26.936 0.022 1 752 2125 80 PRO HA H 4.118 0.01 1 753 2125 80 PRO HD2 H 3.764 0.002 2 754 2125 80 PRO HD3 H 2.537 0.002 2 755 2125 80 PRO HG2 H 1.906 0.002 2 756 2125 80 PRO HG3 H 1.334 0 2 757 2126 81 HIS CA C 60.795 0.06 1 758 2126 81 HIS CB C 31.517 0.028 1 759 2126 81 HIS CD2 C 118.852 0.065 1 760 2126 81 HIS CE1 C 138.951 0.047 1 761 2126 81 HIS H H 9.068 0.004 1 762 2126 81 HIS HA H 4.275 0.002 1 763 2126 81 HIS HB2 H 2.907 0.013 2 764 2126 81 HIS HB3 H 2.906 0.013 2 765 2126 81 HIS HD2 H 6.917 0.006 1 766 2126 81 HIS HE1 H 7.651 0.003 1 767 2126 81 HIS N N 119.534 0.023 1 768 2127 82 ALA CA C 55.094 0.073 1 769 2127 82 ALA CB C 18.442 0.018 1 770 2127 82 ALA H H 8.427 0.003 1 771 2127 82 ALA HA H 4.144 0.005 1 772 2127 82 ALA HB H 1.71 0.004 1 773 2127 82 ALA N N 122.455 0.026 1 774 2128 83 LEU CA C 58.027 0.039 1 775 2128 83 LEU CB C 41.546 0.033 1 776 2128 83 LEU CD1 C 27.273 0.029 2 777 2128 83 LEU CD2 C 23.928 0.051 2 778 2128 83 LEU CG C 27.392 0.008 1 779 2128 83 LEU H H 8.876 0.007 1 780 2128 83 LEU HA H 4.071 0.017 1 781 2128 83 LEU HB2 H 2.24 0.002 2 782 2128 83 LEU HB3 H 1.983 0 2 783 2128 83 LEU HD1 H 1.01 0.013 2 784 2128 83 LEU HD2 H 1.045 0.003 2 785 2128 83 LEU HG H 1.643 0.002 1 786 2128 83 LEU N N 120.377 0.044 1 787 2129 84 THR CA C 68.132 0.083 1 788 2129 84 THR CB C 68.365 0.077 1 789 2129 84 THR CG2 C 21.637 0.018 1 790 2129 84 THR H H 8.921 0.014 1 791 2129 84 THR HA H 4.398 0.002 1 792 2129 84 THR HB H 3.54 0.005 1 793 2129 84 THR HG2 H 1.088 0.007 1 794 2129 84 THR N N 118.36 0.026 1 795 2130 85 GLN CA C 58.818 0.061 1 796 2130 85 GLN CG C 33.649 0.057 1 797 2130 85 GLN H H 7.895 0.007 1 798 2130 85 GLN HA H 3.989 0.009 1 799 2130 85 GLN HB2 H 2.052 0.004 2 800 2130 85 GLN HB3 H 2.149 0 2 801 2130 85 GLN HE21 H 7.046 0 1 802 2130 85 GLN HE22 H 7.077 0 1 803 2130 85 GLN HG2 H 2.213 0.022 2 804 2130 85 GLN HG3 H 2.156 0.008 2 805 2130 85 GLN N N 118.811 0.016 1 806 2130 85 GLN NE2 N 113.481 0.001 1 807 2131 86 HIS CA C 60.056 0.037 1 808 2131 86 HIS CB C 28.68 0.029 1 809 2131 86 HIS CD2 C 124.011 0.021 1 810 2131 86 HIS CE1 C 139.433 0.033 1 811 2131 86 HIS H H 7.919 0.011 1 812 2131 86 HIS HA H 4.252 0.002 1 813 2131 86 HIS HB2 H 2.536 0.004 2 814 2131 86 HIS HB3 H 2.846 0.003 2 815 2131 86 HIS HD2 H 6.049 0.005 1 816 2131 86 HIS HE1 H 7.738 0.002 1 817 2131 86 HIS N N 119.733 0.038 1 818 2132 87 LEU CA C 57.889 0.018 1 819 2132 87 LEU CB C 41.909 0.04 1 820 2132 87 LEU CD1 C 23.113 0.066 2 821 2132 87 LEU CD2 C 26.668 0.042 2 822 2132 87 LEU CG C 26.535 0.042 1 823 2132 87 LEU H H 8.603 0.005 1 824 2132 87 LEU HA H 3.555 0.002 1 825 2132 87 LEU HB2 H 1.207 0 2 826 2132 87 LEU HB3 H 2.037 0.011 2 827 2132 87 LEU HD1 H 0.804 0.004 2 828 2132 87 LEU HD2 H 0.799 0.005 2 829 2132 87 LEU HG H 2.104 0.001 1 830 2132 87 LEU N N 116.92 0.031 1 831 2133 88 HIS CA C 60.874 0.024 1 832 2133 88 HIS CB C 31.51 0.027 1 833 2133 88 HIS CD2 C 116.229 0.056 1 834 2133 88 HIS CE1 C 138.794 0.039 1 835 2133 88 HIS H H 8.538 0.004 1 836 2133 88 HIS HA H 3.858 0.003 1 837 2133 88 HIS HB2 H 3.282 0.006 2 838 2133 88 HIS HB3 H 2.979 0.003 2 839 2133 88 HIS HD2 H 6.642 0.003 1 840 2133 88 HIS HE1 H 7.733 0.006 1 841 2133 88 HIS N N 118.51 0.036 1 842 2134 89 THR CA C 66.672 0.068 1 843 2134 89 THR CB C 68.935 0.019 1 844 2134 89 THR H H 8.261 0.006 1 845 2134 89 THR HA H 3.701 0.004 1 846 2134 89 THR HB H 4.248 0.005 1 847 2134 89 THR HG2 H 1.215 0 1 848 2134 89 THR N N 117.138 0.041 1 849 2135 90 ARG CA C 58.045 0.064 1 850 2135 90 ARG CB C 30.155 0.014 1 851 2135 90 ARG CD C 42.297 0.034 1 852 2135 90 ARG CG C 26.632 0.057 1 853 2135 90 ARG H H 7.919 0.003 1 854 2135 90 ARG HA H 3.969 0.014 1 855 2135 90 ARG HB2 H 1.662 0.007 2 856 2135 90 ARG HB3 H 1.66 0.006 2 857 2135 90 ARG HD2 H 3.056 0.004 2 858 2135 90 ARG HD3 H 2.925 0.003 2 859 2135 90 ARG HG2 H 1.177 0.003 1 860 2135 90 ARG HG3 H 1.177 0.003 1 861 2135 90 ARG N N 119.192 0.08 1 862 2136 91 LEU CA C 56.669 0.018 1 863 2136 91 LEU CB C 42.757 0.068 1 864 2136 91 LEU CD1 C 26.87 0 2 865 2136 91 LEU CD2 C 23.625 0 2 866 2136 91 LEU CG C 27.875 0 1 867 2136 91 LEU H H 8.147 0.018 1 868 2136 91 LEU HA H 4.234 0.003 1 869 2136 91 LEU HB2 H 1.769 0.011 2 870 2136 91 LEU HB3 H 1.582 0.014 2 871 2136 91 LEU HD1 H 0.984 0 2 872 2136 91 LEU HD2 H 0.869 0 2 873 2136 91 LEU HG H 1.762 0.006 1 874 2136 91 LEU N N 117.517 0.028 1 875 2137 92 THR CA C 62.594 0.02 1 876 2137 92 THR CB C 70.047 0.011 1 877 2137 92 THR CG2 C 21.209 0.094 1 878 2137 92 THR H H 7.587 0.008 1 879 2137 92 THR HA H 4.374 0.008 1 880 2137 92 THR HB H 4.236 0.002 1 881 2137 92 THR HG2 H 0.994 0.005 1 882 2137 92 THR N N 109.642 0.03 1 883 2138 93 GLN CA C 56.067 0.032 1 884 2138 93 GLN CB C 29.228 0.017 1 885 2138 93 GLN CG C 33.785 0.084 1 886 2138 93 GLN H H 7.745 0.001 1 887 2138 93 GLN HA H 4.39 0.011 1 888 2138 93 GLN HB2 H 2.078 0.013 2 889 2138 93 GLN HB3 H 2.123 0.021 2 890 2138 93 GLN HE21 H 7.593 0 1 891 2138 93 GLN HE22 H 6.908 0 1 892 2138 93 GLN HG2 H 2.416 0.004 1 893 2138 93 GLN HG3 H 2.416 0.004 1 894 2138 93 GLN N N 121.455 0.019 1 895 2138 93 GLN NE2 N 112.784 0.001 1 896 2139 94 SER CA C 58.708 0.016 1 897 2139 94 SER CB C 63.904 0.021 1 898 2139 94 SER HA H 4.44 0.005 1 899 2139 94 SER HB2 H 3.864 0.001 1 900 2139 94 SER HB3 H 3.864 0.001 1 901 2140 95 HIS CA C 57.673 0.051 1 902 2140 95 HIS CB C 31.083 0.006 1 903 2140 95 HIS CD2 C 120.24 0.001 1 904 2140 95 HIS H H 8.041 0.005 1 905 2140 95 HIS HA H 4.466 0.01 1 906 2140 95 HIS HB2 H 3.07 0.006 2 907 2140 95 HIS HB3 H 3.192 0.001 2 908 2140 95 HIS HD2 H 7.054 0.002 1 909 2140 95 HIS N N 126.394 0.014 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D [1H,15N]-HSQC' '3D 15N-HSQC-TOCSY' '3D 15N-HSQC-NOESY' '3D HNCA' '3D HN(CO)CA' '3D 13C-HSQC-NOESY' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 66S _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 2201 1 66S C2 C 46.28 0 1 2 2201 1 66S C28 C 74.619 0.005 1 3 2201 1 66S C3 C 28.146 0 1 4 2201 1 66S C37 C 38.376 0 1 5 2201 1 66S C38 C 38.26 0 1 6 2201 1 66S C4 C 33.718 0 1 7 2201 1 66S C42 C 41.548 0 1 8 2201 1 66S C43 C 30.763 0 1 9 2201 1 66S C5 C 30.864 0 1 10 2201 1 66S C6 C 30.825 0 1 11 2201 1 66S C7 C 24.812 0 1 12 2201 1 66S C8 C 16.062 0 1 13 2201 1 66S H2 H 2.577 0.007 1 14 2201 1 66S H28 H 3.466 0.043 1 15 2201 1 66S H28A H 3.816 0.012 1 16 2201 1 66S H2A H 2.577 0.007 1 17 2201 1 66S H3 H 1.571 0.012 1 18 2201 1 66S H37 H 3.448 0.007 1 19 2201 1 66S H37A H 3.448 0.007 1 20 2201 1 66S H38 H 2.419 0.001 1 21 2201 1 66S H38A H 2.419 0.001 1 22 2201 1 66S H3A H 1.571 0.012 1 23 2201 1 66S H4 H 1.214 0.009 1 24 2201 1 66S H42 H 3.328 0.002 1 25 2201 1 66S H42A H 3.328 0.002 1 26 2201 1 66S H43 H 2.979 0.009 1 27 2201 1 66S H43A H 2.979 0.009 1 28 2201 1 66S H4A H 1.214 0.009 1 29 2201 1 66S H5 H 1.216 0.008 1 30 2201 1 66S H5A H 1.216 0.008 1 31 2201 1 66S H6 H 1.216 0.008 1 32 2201 1 66S H6A H 1.216 0.008 1 33 2201 1 66S H7 H 1.216 0.009 1 34 2201 1 66S H7A H 1.216 0.009 1 35 2201 1 66S H8 H 0.818 0.009 1 36 2201 1 66S H8A H 0.818 0.009 1 37 2201 1 66S H8B H 0.818 0.009 1 38 2201 1 66S HN36 H 8.103 0.006 1 39 2201 1 66S HN41 H 8.278 0.005 1 stop_ save_