data_30007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the apo state of the acyl carrier protein from the MLSA2 subunit of the mycolactone polyketide synthase ; _BMRB_accession_number 30007 _BMRB_flat_file_name bmr30007.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 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "13C chemical shifts" 348 "15N chemical shifts" 93 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 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 entity_1 _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_ #################### # 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 'Mycobacterium ulcerans' 1809 Bacteria . Mycobacterium ulcerans 'mlsA2, MUP039c' 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 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 333-trimethylsilylpropionate, sodium salt, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . '333-trimethylsilylpropionate, sodium salt' 0.1 mM 'natural abundance' 'sodium phosphate' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . 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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_15N-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC' _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 25 mM pH 7.5 .05 pH pressure 1 . atm temperature 283 0.1 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 indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D [1H,15N]-HSQC' '3D 15N-TOCSY-HSQC' '3D 15N-NOESY-HSQC' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D 13C-NOESY-HSQC' 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 2046 1 GLY CA C 43.668 0 1 2 2046 1 GLY HA2 H 3.828 0 1 3 2046 1 GLY HA3 H 3.828 0 1 4 2048 3 HIS CA C 55.735 0 1 5 2048 3 HIS CB C 30.776 0 1 6 2048 3 HIS CD2 C 119.689 0 1 7 2048 3 HIS CE1 C 138.289 0 1 8 2048 3 HIS HA H 4.717 0 1 9 2048 3 HIS HD2 H 7.027 0 1 10 2048 3 HIS HE1 H 7.84 0 1 11 2049 4 MET CA C 55.849 0.111 1 12 2049 4 MET CB C 33.219 0 1 13 2049 4 MET CE C 16.98 0 1 14 2049 4 MET H H 8.302 0.011 1 15 2049 4 MET HA H 4.322 0.008 1 16 2049 4 MET HB2 H 2.021 0.001 2 17 2049 4 MET HB3 H 2.021 0.001 2 18 2049 4 MET HE H 2.024 0 1 19 2049 4 MET HG2 H 2.43 0.013 1 20 2049 4 MET HG3 H 2.43 0.013 1 21 2049 4 MET N N 121.664 0.03 1 22 2050 5 ARG CA C 55.692 0.093 1 23 2050 5 ARG CB C 30.395 0.082 1 24 2050 5 ARG CD C 43.026 0.082 1 25 2050 5 ARG CG C 26.628 0.058 1 26 2050 5 ARG H H 8.697 0.022 1 27 2050 5 ARG HA H 4.476 0.007 1 28 2050 5 ARG HB2 H 1.865 0.023 2 29 2050 5 ARG HB3 H 1.842 0.019 2 30 2050 5 ARG HD2 H 3.193 0.004 1 31 2050 5 ARG HD3 H 3.193 0.004 1 32 2050 5 ARG HG2 H 1.651 0.028 2 33 2050 5 ARG HG3 H 1.622 0.011 2 34 2050 5 ARG N N 123.91 0.15 1 35 2051 6 LEU C C 174.745 0 1 36 2051 6 LEU CA C 54.441 0.172 1 37 2051 6 LEU CB C 42.248 0.152 1 38 2051 6 LEU CD1 C 22.536 0.011 1 39 2051 6 LEU CG C 26.362 0.103 1 40 2051 6 LEU H H 8.735 0.021 1 41 2051 6 LEU HA H 4.489 0.011 1 42 2051 6 LEU HB3 H 1.608 0.028 1 43 2051 6 LEU HD1 H 0.824 0.011 1 44 2051 6 LEU HD2 H 0.824 0.011 1 45 2051 6 LEU HG H 1.595 0.001 1 46 2051 6 LEU N N 122.072 0.121 1 47 2052 7 ASN CA C 54.76 0.095 1 48 2052 7 ASN CB C 38.183 0.265 1 49 2052 7 ASN H H 8.307 0.016 1 50 2052 7 ASN HA H 4.471 0.01 1 51 2052 7 ASN HB2 H 2.772 0.012 2 52 2052 7 ASN HB3 H 2.797 0 2 53 2052 7 ASN HD21 H 7.805 0.016 1 54 2052 7 ASN HD22 H 7.07 0.016 1 55 2052 7 ASN N N 117.856 0.128 1 56 2052 7 ASN ND2 N 113.878 0.124 1 57 2053 8 GLY C C 171.374 0 1 58 2053 8 GLY CA C 45.171 0.068 1 59 2053 8 GLY H H 8.386 0.019 1 60 2053 8 GLY HA2 H 3.841 0.003 2 61 2053 8 GLY HA3 H 4.046 0.007 2 62 2053 8 GLY N N 114.272 0.13 1 63 2054 9 LEU C C 174.605 0 1 64 2054 9 LEU CA C 53.446 0.113 1 65 2054 9 LEU CB C 43.47 0.13 1 66 2054 9 LEU CG C 26.522 0 1 67 2054 9 LEU H H 7.418 0.012 1 68 2054 9 LEU HA H 4.659 0.011 1 69 2054 9 LEU HB2 H 1.562 0.016 2 70 2054 9 LEU HB3 H 1.863 0.01 2 71 2054 9 LEU HD1 H 0.799 0.014 1 72 2054 9 LEU HG H 1.581 0 1 73 2054 9 LEU N N 120.347 0.128 1 74 2055 10 SER CA C 56.393 0.077 1 75 2055 10 SER CB C 61.849 0 1 76 2055 10 SER H H 9.041 0.022 1 77 2055 10 SER HA H 4.748 0.008 1 78 2055 10 SER N N 119.496 0.12 1 79 2056 11 PRO C C 176.636 0 1 80 2056 11 PRO CA C 66.243 0.082 1 81 2056 11 PRO CB C 31.518 0.119 1 82 2056 11 PRO CD C 49.492 0 1 83 2056 11 PRO CG C 27.35 0 1 84 2056 11 PRO HA H 4.373 0.01 1 85 2056 11 PRO HB2 H 2.488 0.019 2 86 2056 11 PRO HB3 H 2.01 0.004 2 87 2057 12 GLN C C 176.511 0 1 88 2057 12 GLN CA C 59.18 0.096 1 89 2057 12 GLN CB C 27.785 0 1 90 2057 12 GLN CG C 33.548 0.024 1 91 2057 12 GLN H H 8.533 0.014 1 92 2057 12 GLN HA H 4.067 0.013 1 93 2057 12 GLN HB2 H 2.054 0 2 94 2057 12 GLN HB3 H 2.05 0.014 2 95 2057 12 GLN HE22 H 7.646 0.017 1 96 2057 12 GLN HG2 H 2.449 0.014 2 97 2057 12 GLN HG3 H 2.43 0 2 98 2057 12 GLN N N 116.364 0.125 1 99 2057 12 GLN NE2 N 112.643 0.065 1 100 2058 13 GLN C C 177.613 0 1 101 2058 13 GLN CA C 58.339 0.082 1 102 2058 13 GLN CB C 29.271 0.132 1 103 2058 13 GLN CG C 34.161 0.175 1 104 2058 13 GLN H H 7.935 0.017 1 105 2058 13 GLN HA H 4.157 0.007 1 106 2058 13 GLN HB2 H 2.077 0.009 2 107 2058 13 GLN HB3 H 2.432 0.017 2 108 2058 13 GLN HE22 H 7.699 0.011 1 109 2058 13 GLN HG2 H 2.445 0 1 110 2058 13 GLN HG3 H 2.445 0 1 111 2058 13 GLN N N 120.229 0.147 1 112 2058 13 GLN NE2 N 112.58 0.088 1 113 2059 14 GLN C C 175.313 0 1 114 2059 14 GLN CA C 59.388 0.101 1 115 2059 14 GLN CB C 28.724 0.12 1 116 2059 14 GLN CG C 34.289 0 1 117 2059 14 GLN H H 9.123 0.017 1 118 2059 14 GLN HA H 3.834 0.009 1 119 2059 14 GLN HB3 H 2.598 0.007 1 120 2059 14 GLN HE21 H 7.085 0.014 1 121 2059 14 GLN HE22 H 7.41 0.014 1 122 2059 14 GLN N N 121.485 0.11 1 123 2059 14 GLN NE2 N 112.061 0.113 1 124 2060 15 GLN C C 175.177 0 1 125 2060 15 GLN CA C 59.861 0.087 1 126 2060 15 GLN CB C 27.574 0.154 1 127 2060 15 GLN CG C 33.64 0.147 1 128 2060 15 GLN H H 7.993 0.014 1 129 2060 15 GLN HA H 3.54 0.009 1 130 2060 15 GLN HB3 H 2.033 0 1 131 2060 15 GLN HE21 H 7.065 0.011 1 132 2060 15 GLN HE22 H 6.896 0.108 1 133 2060 15 GLN HG2 H 2.112 0.006 2 134 2060 15 GLN HG3 H 1.947 0.014 2 135 2060 15 GLN N N 117.726 0.118 1 136 2060 15 GLN NE2 N 110.252 0.088 1 137 2061 16 GLN C C 176.469 0 1 138 2061 16 GLN CA C 58.604 0.1 1 139 2061 16 GLN CB C 28.277 0.042 1 140 2061 16 GLN CG C 33.393 0.021 1 141 2061 16 GLN H H 8.116 0.014 1 142 2061 16 GLN HA H 4.119 0.021 1 143 2061 16 GLN HB2 H 2.159 0.009 2 144 2061 16 GLN HB3 H 2.151 0 2 145 2061 16 GLN HE21 H 7.541 0.008 1 146 2061 16 GLN HG2 H 2.448 0 2 147 2061 16 GLN HG3 H 2.468 0.012 2 148 2061 16 GLN N N 118.546 0.106 1 149 2061 16 GLN NE2 N 112.538 0.127 1 150 2062 17 THR C C 174.656 0 1 151 2062 17 THR CA C 66.841 0.132 1 152 2062 17 THR CB C 68.611 0.059 1 153 2062 17 THR CG2 C 20.911 0.167 1 154 2062 17 THR H H 8.395 0.014 1 155 2062 17 THR HA H 3.983 0.014 1 156 2062 17 THR HB H 4.255 0.009 1 157 2062 17 THR HG2 H 1.198 0.009 1 158 2062 17 THR N N 117.761 0.124 1 159 2063 18 LEU C C 174.868 0 1 160 2063 18 LEU CA C 57.354 0.075 1 161 2063 18 LEU CB C 42.533 0.152 1 162 2063 18 LEU CD2 C 25.006 0 1 163 2063 18 LEU H H 7.956 0.013 1 164 2063 18 LEU HA H 4.11 0.009 1 165 2063 18 LEU HB2 H 1.996 0.01 2 166 2063 18 LEU HB3 H 1.303 0.007 2 167 2063 18 LEU HD1 H 0.785 0 1 168 2063 18 LEU HG H 1.594 0 1 169 2063 18 LEU N N 122.462 0.117 1 170 2064 19 ALA C C 173.422 0 1 171 2064 19 ALA CA C 55.196 0.112 1 172 2064 19 ALA CB C 17.782 0.114 1 173 2064 19 ALA H H 8.887 0.018 1 174 2064 19 ALA HA H 4.207 0.009 1 175 2064 19 ALA HB H 1.561 0.015 1 176 2064 19 ALA N N 123.793 0.133 1 177 2065 20 THR C C 173.536 0 1 178 2065 20 THR CA C 66.321 0.157 1 179 2065 20 THR CB C 68.618 0.162 1 180 2065 20 THR CG2 C 21.383 0.043 1 181 2065 20 THR H H 8.29 0.018 1 182 2065 20 THR HA H 4.014 0.009 1 183 2065 20 THR HB H 4.332 0.014 1 184 2065 20 THR HG2 H 1.321 0.016 1 185 2065 20 THR N N 116.945 0.122 1 186 2066 21 LEU C C 176.914 0 1 187 2066 21 LEU CA C 58.453 0.091 1 188 2066 21 LEU CB C 41.763 0.116 1 189 2066 21 LEU CG C 26.647 0 1 190 2066 21 LEU H H 7.789 0.013 1 191 2066 21 LEU HA H 4.221 0.012 1 192 2066 21 LEU HB2 H 1.964 0.021 2 193 2066 21 LEU HB3 H 1.781 0.015 2 194 2066 21 LEU HD1 H 0.783 0.01 2 195 2066 21 LEU HD2 H 0.792 0 2 196 2066 21 LEU N N 124.381 0.107 1 197 2067 22 VAL C C 176.657 0 1 198 2067 22 VAL CA C 67.435 0.153 1 199 2067 22 VAL CB C 31.452 0.166 1 200 2067 22 VAL CG1 C 23.535 0 2 201 2067 22 VAL CG2 C 20.959 0 2 202 2067 22 VAL H H 8.815 0.017 1 203 2067 22 VAL HA H 3.526 0.011 1 204 2067 22 VAL HB H 2.246 0.014 1 205 2067 22 VAL HG1 H 1.078 0.015 2 206 2067 22 VAL HG2 H 1.046 0 2 207 2067 22 VAL N N 119.968 0.105 1 208 2068 23 ALA C C 176.56 0 1 209 2068 23 ALA CA C 56.015 0.133 1 210 2068 23 ALA CB C 17.687 0.106 1 211 2068 23 ALA H H 8.571 0.013 1 212 2068 23 ALA HA H 4.036 0.012 1 213 2068 23 ALA HB H 1.647 0.011 1 214 2068 23 ALA N N 125.535 0.101 1 215 2069 24 ALA C C 178.214 0 1 216 2069 24 ALA CA C 55.018 0.101 1 217 2069 24 ALA CB C 17.594 0.173 1 218 2069 24 ALA H H 8.668 0.012 1 219 2069 24 ALA HA H 4.078 0.009 1 220 2069 24 ALA HB H 1.545 0.011 1 221 2069 24 ALA N N 120.524 0.145 1 222 2070 25 ALA C C 176.806 0 1 223 2070 25 ALA CA C 54.935 0.069 1 224 2070 25 ALA CB C 18.511 0.143 1 225 2070 25 ALA H H 8.585 0.013 1 226 2070 25 ALA HA H 4.162 0.009 1 227 2070 25 ALA HB H 1.432 0.015 1 228 2070 25 ALA N N 121.627 0.15 1 229 2071 26 THR C C 172.814 0 1 230 2071 26 THR CA C 67.803 0.065 1 231 2071 26 THR CB C 67.976 0 1 232 2071 26 THR CG2 C 21.56 0 1 233 2071 26 THR H H 8.207 0.012 1 234 2071 26 THR HA H 3.692 0.007 1 235 2071 26 THR HB H 4.321 0.013 1 236 2071 26 THR N N 115.456 0.137 1 237 2072 27 ALA C C 177.168 0 1 238 2072 27 ALA CA C 55.118 0.095 1 239 2072 27 ALA CB C 17.84 0.135 1 240 2072 27 ALA H H 8.396 0.014 1 241 2072 27 ALA HA H 3.704 0.009 1 242 2072 27 ALA HB H 1.394 0.011 1 243 2072 27 ALA N N 121.864 0.13 1 244 2073 28 THR C C 173.272 0 1 245 2073 28 THR CA C 67.15 0.791 1 246 2073 28 THR CB C 68.464 0.007 1 247 2073 28 THR CG2 C 21.168 0 1 248 2073 28 THR H H 8.198 0.011 1 249 2073 28 THR HA H 4.137 0.21 1 250 2073 28 THR HG2 H 1.251 0.014 1 251 2073 28 THR N N 114.63 0.137 1 252 2074 29 VAL C C 175.028 0 1 253 2074 29 VAL CA C 64.834 0.082 1 254 2074 29 VAL CB C 31.042 0.087 1 255 2074 29 VAL CG1 C 20.955 0 1 256 2074 29 VAL CG2 C 20.955 0 1 257 2074 29 VAL H H 7.904 0.015 1 258 2074 29 VAL HA H 3.998 0.012 1 259 2074 29 VAL HB H 2.192 0.014 1 260 2074 29 VAL HG1 H 1.029 0.013 2 261 2074 29 VAL HG2 H 0.982 0.015 2 262 2074 29 VAL N N 118.784 0.162 1 263 2075 30 LEU C C 175.309 0 1 264 2075 30 LEU CA C 55.11 0.095 1 265 2075 30 LEU CB C 42.527 0.184 1 266 2075 30 LEU CD1 C 23.154 0.1 1 267 2075 30 LEU CG C 26.185 0 1 268 2075 30 LEU H H 7.684 0.013 1 269 2075 30 LEU HA H 4.301 0.006 1 270 2075 30 LEU HB2 H 1.37 0.004 2 271 2075 30 LEU HB3 H 1.575 0.011 2 272 2075 30 LEU HD1 H 0.866 0.005 1 273 2075 30 LEU N N 118.237 0.106 1 274 2076 31 GLY CA C 45.846 0.013 1 275 2076 31 GLY H H 7.777 0.009 1 276 2076 31 GLY HA2 H 4.136 0.014 2 277 2076 31 GLY HA3 H 3.77 0.011 2 278 2076 31 GLY N N 107.447 0.106 1 279 2078 33 HIS C C 172.701 0 1 280 2078 33 HIS CA C 56.87 0.173 1 281 2078 33 HIS CB C 31.015 0.246 1 282 2078 33 HIS H H 8.707 0.018 1 283 2078 33 HIS HA H 4.527 0.008 1 284 2078 33 HIS HB2 H 3.211 0 2 285 2078 33 HIS HB3 H 3.115 0.036 2 286 2078 33 HIS N N 120.832 0.085 1 287 2079 34 THR CA C 58.52 0.035 1 288 2079 34 THR CB C 69.161 0 1 289 2079 34 THR H H 8.734 0.027 1 290 2079 34 THR HA H 4.368 0 1 291 2079 34 THR N N 113.426 0.131 1 292 2080 35 PRO C C 175.436 0 1 293 2080 35 PRO CA C 64.548 0.073 1 294 2080 35 PRO CB C 31.323 0.095 1 295 2080 35 PRO CD C 50.515 0 1 296 2080 35 PRO CG C 26.861 0 1 297 2080 35 PRO HA H 4.267 0.019 1 298 2080 35 PRO HB2 H 2.089 0.002 2 299 2080 35 PRO HB3 H 2.087 0 2 300 2081 36 GLU C C 174.443 0 1 301 2081 36 GLU CA C 58.487 0.121 1 302 2081 36 GLU CB C 28.671 0.125 1 303 2081 36 GLU CG C 36.083 0.148 1 304 2081 36 GLU H H 9.068 0.021 1 305 2081 36 GLU HA H 4.128 0.005 1 306 2081 36 GLU HB2 H 2.034 0.012 2 307 2081 36 GLU HB3 H 2.02 0 2 308 2081 36 GLU HG2 H 2.296 0.007 2 309 2081 36 GLU HG3 H 2.289 0 2 310 2081 36 GLU N N 117.797 0.14 1 311 2082 37 SER C C 171.579 0 1 312 2082 37 SER CA C 58.663 0.172 1 313 2082 37 SER CB C 63.234 0.218 1 314 2082 37 SER H H 8.103 0.014 1 315 2082 37 SER HA H 4.427 0.008 1 316 2082 37 SER HB2 H 3.966 0.021 2 317 2082 37 SER HB3 H 3.863 0.016 2 318 2082 37 SER N N 113.94 0.114 1 319 2083 38 ILE C C 172.544 0 1 320 2083 38 ILE CA C 59.225 0.135 1 321 2083 38 ILE CB C 36.177 0.115 1 322 2083 38 ILE CD1 C 11.47 0.151 1 323 2083 38 ILE CG1 C 26.528 0.124 1 324 2083 38 ILE CG2 C 16.874 0.164 1 325 2083 38 ILE H H 7.606 0.013 1 326 2083 38 ILE HA H 4.035 0.014 1 327 2083 38 ILE HB H 2.178 0.007 1 328 2083 38 ILE HD1 H 0.746 0.01 1 329 2083 38 ILE HG12 H 1.691 0.017 2 330 2083 38 ILE HG13 H 2.184 0.006 2 331 2083 38 ILE HG2 H 0.775 0.011 1 332 2083 38 ILE N N 122.959 0.13 1 333 2084 39 SER CA C 54.763 0.074 1 334 2084 39 SER CB C 62.503 0 1 335 2084 39 SER H H 8.334 0.016 1 336 2084 39 SER HA H 3.968 0 1 337 2084 39 SER N N 125.309 0.119 1 338 2085 40 PRO C C 173.122 0 1 339 2085 40 PRO CA C 64.447 0.067 1 340 2085 40 PRO CB C 31.82 0.092 1 341 2085 40 PRO CD C 50.788 0.11 1 342 2085 40 PRO CG C 27.045 0.111 1 343 2085 40 PRO HA H 4.222 0.014 1 344 2085 40 PRO HB2 H 2.408 0.007 2 345 2085 40 PRO HB3 H 1.957 0.015 2 346 2085 40 PRO HD2 H 3.83 0.018 2 347 2085 40 PRO HD3 H 4.055 0.015 2 348 2085 40 PRO HG2 H 1.978 0 1 349 2085 40 PRO HG3 H 1.978 0 1 350 2086 41 ALA C C 175.154 0 1 351 2086 41 ALA CA C 51.142 0.08 1 352 2086 41 ALA CB C 19.021 0.212 1 353 2086 41 ALA H H 7.608 0.014 1 354 2086 41 ALA HA H 4.451 0.009 1 355 2086 41 ALA HB H 1.314 0.016 1 356 2086 41 ALA N N 115.458 0.102 1 357 2087 42 THR C C 169.434 0 1 358 2087 42 THR CA C 63.009 0.095 1 359 2087 42 THR CB C 69.149 0.101 1 360 2087 42 THR CG2 C 22.148 0.133 1 361 2087 42 THR H H 7.558 0.016 1 362 2087 42 THR HA H 4.004 0.016 1 363 2087 42 THR HB H 3.981 0.009 1 364 2087 42 THR HG2 H 1.358 0.014 1 365 2087 42 THR N N 118.786 0.14 1 366 2088 43 ALA C C 177.237 0 1 367 2088 43 ALA CA C 51.52 0.063 1 368 2088 43 ALA CB C 17.692 0.128 1 369 2088 43 ALA H H 8.78 0.016 1 370 2088 43 ALA HA H 4.461 0.01 1 371 2088 43 ALA HB H 1.533 0.011 1 372 2088 43 ALA N N 126.227 0.109 1 373 2089 44 PHE C C 176.583 0 1 374 2089 44 PHE CA C 62.466 0.105 1 375 2089 44 PHE CB C 37.918 0.14 1 376 2089 44 PHE CE1 C 132.012 0.039 3 377 2089 44 PHE CE2 C 132.012 0.039 3 378 2089 44 PHE CZ C 128.366 0.071 1 379 2089 44 PHE H H 8.652 0.016 1 380 2089 44 PHE HA H 4.179 0.007 1 381 2089 44 PHE HB2 H 2.842 0.023 2 382 2089 44 PHE HB3 H 2.78 0.014 2 383 2089 44 PHE HD1 H 7.157 0.003 3 384 2089 44 PHE HD2 H 7.157 0.003 3 385 2089 44 PHE HE1 H 7.632 0.009 3 386 2089 44 PHE HE2 H 7.632 0.009 3 387 2089 44 PHE HZ H 6.912 0.005 1 388 2089 44 PHE N N 121.628 0.121 1 389 2090 45 LYS C C 176.796 0 1 390 2090 45 LYS CA C 59.335 0.13 1 391 2090 45 LYS CB C 32.197 0.15 1 392 2090 45 LYS CD C 29.031 0 1 393 2090 45 LYS CE C 41.852 0 1 394 2090 45 LYS CG C 24.274 0.21 1 395 2090 45 LYS H H 9.232 0.016 1 396 2090 45 LYS HA H 4.317 0.009 1 397 2090 45 LYS HB2 H 1.772 0.013 2 398 2090 45 LYS HB3 H 1.966 0.005 2 399 2090 45 LYS HE2 H 3.019 0 1 400 2090 45 LYS HE3 H 3.019 0 1 401 2090 45 LYS HG3 H 1.494 0.018 1 402 2090 45 LYS N N 118.118 0.102 1 403 2091 46 ASP C C 175.342 0 1 404 2091 46 ASP CA C 56.368 0.196 1 405 2091 46 ASP CB C 40.149 0.114 1 406 2091 46 ASP H H 7.211 0.013 1 407 2091 46 ASP HA H 4.626 0.01 1 408 2091 46 ASP HB2 H 2.779 0 2 409 2091 46 ASP HB3 H 2.84 0 2 410 2091 46 ASP N N 119.956 0.104 1 411 2092 47 LEU C C 174.16 0 1 412 2092 47 LEU CA C 55.347 0.113 1 413 2092 47 LEU CB C 42.474 0.094 1 414 2092 47 LEU CD2 C 22.14 0 1 415 2092 47 LEU CG C 25.465 0 1 416 2092 47 LEU H H 7.819 0.013 1 417 2092 47 LEU HA H 4.381 0.014 1 418 2092 47 LEU HB2 H 2.116 0.012 2 419 2092 47 LEU HB3 H 1.62 0.01 2 420 2092 47 LEU HD1 H 0.764 0.012 2 421 2092 47 LEU HD2 H 0.865 0 2 422 2092 47 LEU HG H 1.614 0.013 1 423 2092 47 LEU N N 119.414 0.108 1 424 2093 48 GLY C C 172.562 0 1 425 2093 48 GLY CA C 44.66 0.093 1 426 2093 48 GLY H H 7.508 0.015 1 427 2093 48 GLY HA2 H 3.761 0.008 2 428 2093 48 GLY HA3 H 4.461 0.014 2 429 2093 48 GLY N N 102.704 0.099 1 430 2094 49 ILE C C 171.72 0 1 431 2094 49 ILE CA C 59.489 0.127 1 432 2094 49 ILE CB C 36.025 0.169 1 433 2094 49 ILE CD1 C 10.906 0.094 1 434 2094 49 ILE CG1 C 27.592 0.23 1 435 2094 49 ILE CG2 C 17.081 0.182 1 436 2094 49 ILE H H 7.586 0.016 1 437 2094 49 ILE HA H 4.022 0.01 1 438 2094 49 ILE HB H 1.72 0.01 1 439 2094 49 ILE HD1 H 0.755 0.021 1 440 2094 49 ILE HG13 H 1.443 0.006 1 441 2094 49 ILE HG2 H 0.707 0.017 1 442 2094 49 ILE N N 122.323 0.178 1 443 2095 50 ASP C C 173.52 0 1 444 2095 50 ASP CA C 52.042 0.122 1 445 2095 50 ASP CB C 42.355 0.066 1 446 2095 50 ASP H H 8.053 0.019 1 447 2095 50 ASP HA H 4.875 0 1 448 2095 50 ASP HB2 H 3.258 0.006 2 449 2095 50 ASP HB3 H 2.685 0.013 2 450 2095 50 ASP N N 128.76 0.116 1 451 2096 51 SER C C 173.872 0 1 452 2096 51 SER CA C 62.111 0.219 1 453 2096 51 SER H H 8.687 0.017 1 454 2096 51 SER HA H 3.997 0.011 1 455 2096 51 SER N N 112.699 0.157 1 456 2097 52 LEU C C 178.287 0 1 457 2097 52 LEU CA C 57.713 0.136 1 458 2097 52 LEU CB C 41.505 0.141 1 459 2097 52 LEU CD1 C 23.457 0 1 460 2097 52 LEU CD2 C 24.044 0 1 461 2097 52 LEU CG C 26.749 0.076 1 462 2097 52 LEU H H 8.281 0.014 1 463 2097 52 LEU HA H 4.417 0.007 1 464 2097 52 LEU HB2 H 1.729 0.009 2 465 2097 52 LEU HB3 H 2.014 0.017 2 466 2097 52 LEU HD1 H 0.9 0 2 467 2097 52 LEU HD2 H 0.985 0.024 2 468 2097 52 LEU N N 122.472 0.154 1 469 2098 53 THR C C 175.187 0 1 470 2098 53 THR CA C 64.765 0.088 1 471 2098 53 THR CB C 68.903 0.116 1 472 2098 53 THR CG2 C 23.649 0.131 1 473 2098 53 THR H H 8.905 0.018 1 474 2098 53 THR HA H 4.082 0.013 1 475 2098 53 THR HB H 4.2 0.019 1 476 2098 53 THR HG2 H 1.39 0.01 1 477 2098 53 THR N N 114.364 0.097 1 478 2099 54 ALA C C 178.095 0 1 479 2099 54 ALA CA C 55.343 0.102 1 480 2099 54 ALA CB C 18.175 0.177 1 481 2099 54 ALA H H 8.985 0.021 1 482 2099 54 ALA HA H 3.695 0.009 1 483 2099 54 ALA HB H 1.239 0.013 1 484 2099 54 ALA N N 124.612 0.101 1 485 2100 55 LEU C C 175.944 0 1 486 2100 55 LEU CA C 57.392 0.096 1 487 2100 55 LEU CB C 41.163 0.089 1 488 2100 55 LEU CD1 C 23.965 0.154 1 489 2100 55 LEU CG C 26.563 0.11 1 490 2100 55 LEU H H 7.251 0.015 1 491 2100 55 LEU HA H 4.143 0.018 1 492 2100 55 LEU HB2 H 1.883 0.013 1 493 2100 55 LEU HD1 H 1.008 0.012 2 494 2100 55 LEU HD2 H 0.994 0 2 495 2100 55 LEU N N 120.017 0.105 1 496 2101 56 GLU C C 177.193 0 1 497 2101 56 GLU CA C 58.963 0.077 1 498 2101 56 GLU CB C 29.326 0.133 1 499 2101 56 GLU CG C 35.369 0.105 1 500 2101 56 GLU H H 7.563 0.013 1 501 2101 56 GLU HA H 4.143 0.012 1 502 2101 56 GLU HB2 H 2.102 0.01 2 503 2101 56 GLU HB3 H 2.275 0 2 504 2101 56 GLU N N 119.516 0.113 1 505 2102 57 LEU C C 175.398 0 1 506 2102 57 LEU CA C 58.232 0.178 1 507 2102 57 LEU CB C 41.745 0.129 1 508 2102 57 LEU CD1 C 25.733 0.208 2 509 2102 57 LEU CD2 C 23.486 0.072 2 510 2102 57 LEU CG C 27.152 0.011 1 511 2102 57 LEU H H 8.588 0.017 1 512 2102 57 LEU HA H 3.97 0.007 1 513 2102 57 LEU HB2 H 1.463 0.014 2 514 2102 57 LEU HB3 H 1.823 0.013 2 515 2102 57 LEU HD1 H 0.475 0.017 2 516 2102 57 LEU HD2 H 0.772 0.016 2 517 2102 57 LEU HG H 1.289 0.013 1 518 2102 57 LEU N N 122.236 0.112 1 519 2103 58 ARG C C 175.906 0 1 520 2103 58 ARG CA C 60.332 0.086 1 521 2103 58 ARG CB C 28.6 0.078 1 522 2103 58 ARG CD C 41.943 0 1 523 2103 58 ARG CG C 25.689 0 1 524 2103 58 ARG H H 7.8 0.012 1 525 2103 58 ARG HA H 3.699 0.012 1 526 2103 58 ARG HB2 H 2.08 0.017 2 527 2103 58 ARG HB3 H 2.104 0 2 528 2103 58 ARG N N 119.536 0.117 1 529 2104 59 ASN C C 175.551 0 1 530 2104 59 ASN CA C 55.936 0.188 1 531 2104 59 ASN CB C 36.906 0.141 1 532 2104 59 ASN H H 8.893 0.014 1 533 2104 59 ASN HA H 4.388 0.016 1 534 2104 59 ASN HB2 H 2.89 0.012 2 535 2104 59 ASN HB3 H 3.083 0.011 2 536 2104 59 ASN HD21 H 7.84 0.019 1 537 2104 59 ASN HD22 H 6.956 0.017 1 538 2104 59 ASN N N 120.028 0.113 1 539 2104 59 ASN ND2 N 111.758 0.096 1 540 2105 60 THR C C 173.076 0 1 541 2105 60 THR CA C 66.699 0.122 1 542 2105 60 THR CB C 68.732 0.135 1 543 2105 60 THR CG2 C 21.198 0 1 544 2105 60 THR H H 8.539 0.015 1 545 2105 60 THR HA H 4.133 0.007 1 546 2105 60 THR HB H 4.305 0.017 1 547 2105 60 THR HG2 H 1.303 0.01 1 548 2105 60 THR N N 119.181 0.119 1 549 2106 61 LEU C C 178.434 0 1 550 2106 61 LEU CA C 58.067 0.073 1 551 2106 61 LEU CB C 41.412 0.071 1 552 2106 61 LEU CD1 C 26.081 0.132 1 553 2106 61 LEU H H 8.3 0.016 1 554 2106 61 LEU HA H 4.171 0.009 1 555 2106 61 LEU HB2 H 1.984 0.025 2 556 2106 61 LEU HB3 H 1.403 0.338 2 557 2106 61 LEU HD1 H 0.489 0.003 1 558 2106 61 LEU N N 121.622 0.123 1 559 2107 62 THR C C 174.491 0 1 560 2107 62 THR CA C 67.257 0.133 1 561 2107 62 THR CB C 68.901 0.175 1 562 2107 62 THR CG2 C 21.076 0 1 563 2107 62 THR H H 9.171 0.015 1 564 2107 62 THR HA H 4.188 0.011 1 565 2107 62 THR HB H 4.326 0.017 1 566 2107 62 THR HG2 H 1.306 0.015 1 567 2107 62 THR N N 123.337 0.131 1 568 2108 63 HIS C C 175.19 0 1 569 2108 63 HIS CA C 59.644 0.074 1 570 2108 63 HIS CB C 30.08 0.101 1 571 2108 63 HIS H H 8.022 0.012 1 572 2108 63 HIS HA H 4.384 0.014 1 573 2108 63 HIS HB2 H 3.309 0.015 2 574 2108 63 HIS HB3 H 3.287 0 2 575 2108 63 HIS HD2 H 7.009 0.004 1 576 2108 63 HIS N N 122.247 0.129 1 577 2109 64 ASN C C 173.714 0 1 578 2109 64 ASN CA C 55.662 0.139 1 579 2109 64 ASN CB C 40.496 0.273 1 580 2109 64 ASN H H 8.222 0.015 1 581 2109 64 ASN HA H 4.607 0.009 1 582 2109 64 ASN HB2 H 2.693 0.013 2 583 2109 64 ASN HB3 H 2.834 0.016 2 584 2109 64 ASN HD21 H 7.451 0.017 1 585 2109 64 ASN HD22 H 7.36 0.012 1 586 2109 64 ASN N N 110.653 0.018 1 587 2109 64 ASN ND2 N 110.721 0.079 1 588 2110 65 THR C C 172.979 0 1 589 2110 65 THR CA C 62.758 0.111 1 590 2110 65 THR CB C 72.178 0.124 1 591 2110 65 THR CG2 C 21.214 0.243 1 592 2110 65 THR H H 8.021 0.013 1 593 2110 65 THR HA H 4.538 0.009 1 594 2110 65 THR HB H 4.158 0.013 1 595 2110 65 THR HG2 H 1.254 0.012 1 596 2110 65 THR N N 104.998 0.112 1 597 2111 66 GLY C C 171.285 0 1 598 2111 66 GLY CA C 45.641 0.113 1 599 2111 66 GLY H H 8.251 0.015 1 600 2111 66 GLY HA2 H 4.125 0.02 2 601 2111 66 GLY HA3 H 3.795 0.007 2 602 2111 66 GLY N N 111.272 0.122 1 603 2112 67 LEU C C 173.162 0 1 604 2112 67 LEU CA C 53.603 0.076 1 605 2112 67 LEU CB C 43.677 0.117 1 606 2112 67 LEU H H 7.674 0.014 1 607 2112 67 LEU HA H 4.286 0.014 1 608 2112 67 LEU HB2 H 1.574 0.014 2 609 2112 67 LEU HB3 H 1.061 0.012 2 610 2112 67 LEU HD1 H 0.679 0 1 611 2112 67 LEU N N 119.94 0.115 1 612 2113 68 ASP C C 173.205 0 1 613 2113 68 ASP CA C 53.666 0.121 1 614 2113 68 ASP CB C 39.855 0.136 1 615 2113 68 ASP H H 8.568 0.017 1 616 2113 68 ASP HA H 4.625 0.01 1 617 2113 68 ASP HB2 H 2.677 0.008 2 618 2113 68 ASP HB3 H 2.536 0.008 2 619 2113 68 ASP N N 120.892 0.135 1 620 2114 69 LEU CA C 51.269 0.01 1 621 2114 69 LEU CB C 42.935 0.011 1 622 2114 69 LEU H H 7.901 0.016 1 623 2114 69 LEU HA H 4.926 0.003 1 624 2114 69 LEU HB2 H 1.577 0.01 2 625 2114 69 LEU HB3 H 1.433 0.01 2 626 2114 69 LEU N N 125.835 0.106 1 627 2115 70 PRO CB C 31.527 0.147 1 628 2115 70 PRO CD C 49.899 0 1 629 2115 70 PRO CG C 27.011 0 1 630 2115 70 PRO HB2 H 2.358 0.009 2 631 2115 70 PRO HB3 H 2.045 0.012 2 632 2116 71 PRO C C 175.073 0 1 633 2116 71 PRO CA C 64.724 0.109 1 634 2116 71 PRO HA H 4.086 0.015 1 635 2117 72 THR C C 171.679 0 1 636 2117 72 THR CA C 61.416 0.165 1 637 2117 72 THR CB C 67.762 0.108 1 638 2117 72 THR CG2 C 21.295 0 1 639 2117 72 THR H H 6.829 0.016 1 640 2117 72 THR HA H 4.247 0.008 1 641 2117 72 THR HB H 4.81 0 1 642 2117 72 THR HG2 H 1.188 0.017 1 643 2117 72 THR N N 105.197 0.124 1 644 2118 73 LEU C C 173.379 0 1 645 2118 73 LEU CA C 59.533 0.102 1 646 2118 73 LEU CB C 43.323 0.083 1 647 2118 73 LEU H H 7.37 0.018 1 648 2118 73 LEU HA H 4.068 0.007 1 649 2118 73 LEU HB2 H 1.51 0.062 1 650 2118 73 LEU HD1 H 1.067 0.015 2 651 2118 73 LEU HD2 H 0.895 0.017 2 652 2118 73 LEU N N 123.08 0.112 1 653 2119 74 ILE C C 173.654 0 1 654 2119 74 ILE CA C 60.818 0.115 1 655 2119 74 ILE CB C 35.796 0.139 1 656 2119 74 ILE CD1 C 11.854 0.178 1 657 2119 74 ILE CG1 C 28.714 0.146 1 658 2119 74 ILE CG2 C 18.465 0.18 1 659 2119 74 ILE H H 8.102 0.019 1 660 2119 74 ILE HA H 3.862 0.007 1 661 2119 74 ILE HB H 1.58 0.01 1 662 2119 74 ILE HD1 H 0.212 0.009 1 663 2119 74 ILE HG12 H 0.721 0.009 2 664 2119 74 ILE HG13 H 1.085 0.013 2 665 2119 74 ILE HG2 H 0.27 0.011 1 666 2119 74 ILE N N 112.921 0.141 1 667 2120 75 PHE C C 174.899 0 1 668 2120 75 PHE CA C 58.703 0.086 1 669 2120 75 PHE CB C 38.034 0.097 1 670 2120 75 PHE CD1 C 131.111 0.045 3 671 2120 75 PHE CD2 C 131.111 0.045 3 672 2120 75 PHE CE1 C 131.033 0.035 3 673 2120 75 PHE CE2 C 131.033 0.035 3 674 2120 75 PHE CZ C 129.276 0.162 1 675 2120 75 PHE H H 7.522 0.014 1 676 2120 75 PHE HA H 4.416 0.014 1 677 2120 75 PHE HB2 H 3.21 0.012 2 678 2120 75 PHE HB3 H 2.962 0.01 2 679 2120 75 PHE HD1 H 7.181 0.011 3 680 2120 75 PHE HD2 H 7.181 0.011 3 681 2120 75 PHE HE1 H 7.294 0.006 3 682 2120 75 PHE HE2 H 7.294 0.006 3 683 2120 75 PHE HZ H 7.148 0.018 1 684 2120 75 PHE N N 119.478 0.124 1 685 2121 76 ASP C C 173.377 0 1 686 2121 76 ASP CA C 56.126 0.169 1 687 2121 76 ASP CB C 40.748 0.146 1 688 2121 76 ASP H H 7.991 0.017 1 689 2121 76 ASP HA H 4.061 0.011 1 690 2121 76 ASP HB2 H 1.899 0.01 2 691 2121 76 ASP HB3 H 2.329 0.002 2 692 2121 76 ASP N N 119.385 0.141 1 693 2122 77 HIS CA C 52.524 0.041 1 694 2122 77 HIS CB C 30.42 0 1 695 2122 77 HIS CD2 C 120.933 0 1 696 2122 77 HIS H H 7.325 0.017 1 697 2122 77 HIS HA H 5.002 0.005 1 698 2122 77 HIS HB2 H 3.153 0.005 2 699 2122 77 HIS HB3 H 2.364 0.014 2 700 2122 77 HIS HD2 H 6.789 0.004 1 701 2122 77 HIS N N 117.326 0.101 1 702 2123 78 PRO C C 175.064 0 1 703 2123 78 PRO CA C 65.833 0.128 1 704 2123 78 PRO CB C 32.785 0.187 1 705 2123 78 PRO CD C 50.246 0 1 706 2123 78 PRO CG C 26.336 0 1 707 2123 78 PRO HA H 5.172 0.007 1 708 2123 78 PRO HB2 H 2.381 0.022 2 709 2123 78 PRO HB3 H 2.345 0.011 2 710 2123 78 PRO HG2 H 2.004 0.018 2 711 2123 78 PRO HG3 H 2.064 0.014 2 712 2124 79 THR CA C 57.504 0.02 1 713 2124 79 THR CB C 70.371 0.087 1 714 2124 79 THR CG2 C 21.197 0.051 1 715 2124 79 THR H H 7.456 0.011 1 716 2124 79 THR HB H 4.444 0.012 1 717 2124 79 THR HG2 H 1.019 0.005 1 718 2124 79 THR N N 111.251 0.125 1 719 2125 80 PRO C C 176.977 0 1 720 2125 80 PRO CA C 66.177 0.111 1 721 2125 80 PRO CB C 31.434 0.123 1 722 2125 80 PRO CG C 25.962 0 1 723 2125 80 PRO HA H 4.122 0.013 1 724 2125 80 PRO HB3 H 2.268 0.004 1 725 2126 81 HIS C C 174.852 0 1 726 2126 81 HIS CA C 60.546 0.057 1 727 2126 81 HIS CB C 31.249 0.182 1 728 2126 81 HIS CE1 C 138.493 0.019 1 729 2126 81 HIS H H 9.068 0.018 1 730 2126 81 HIS HA H 4.279 0.014 1 731 2126 81 HIS HB2 H 2.906 0.02 2 732 2126 81 HIS HB3 H 2.91 0 2 733 2126 81 HIS HE1 H 7.741 0.005 1 734 2126 81 HIS N N 119.432 0.12 1 735 2127 82 ALA C C 179.05 0 1 736 2127 82 ALA CA C 54.732 0.101 1 737 2127 82 ALA CB C 18.006 0.142 1 738 2127 82 ALA H H 8.435 0.013 1 739 2127 82 ALA HA H 4.146 0.006 1 740 2127 82 ALA HB H 1.703 0.011 1 741 2127 82 ALA N N 122.321 0.126 1 742 2128 83 LEU C C 175.454 0 1 743 2128 83 LEU CA C 57.771 0.105 1 744 2128 83 LEU CB C 41.229 0.124 1 745 2128 83 LEU CG C 27.039 0 1 746 2128 83 LEU H H 8.895 0.012 1 747 2128 83 LEU HA H 4.079 0.015 1 748 2128 83 LEU HB2 H 1.978 0 2 749 2128 83 LEU HB3 H 2.232 0.014 2 750 2128 83 LEU HD2 H 0.988 0.004 1 751 2128 83 LEU N N 120.337 0.131 1 752 2129 84 THR CA C 68.502 0.12 1 753 2129 84 THR CG2 C 21.287 0.112 1 754 2129 84 THR H H 8.938 0.016 1 755 2129 84 THR HA H 4.401 0.007 1 756 2129 84 THR HB H 3.548 0.007 1 757 2129 84 THR HG2 H 1.094 0.017 1 758 2129 84 THR N N 118.317 0.13 1 759 2130 85 GLN C C 175.899 0 1 760 2130 85 GLN CA C 58.594 0.058 1 761 2130 85 GLN CB C 27.897 0.103 1 762 2130 85 GLN CG C 33.212 0 1 763 2130 85 GLN HA H 3.997 0 1 764 2130 85 GLN HB2 H 2.138 0 1 765 2130 85 GLN HB3 H 2.138 0 1 766 2130 85 GLN HE21 H 7.089 0 1 767 2130 85 GLN HE22 H 7.056 0.012 1 768 2130 85 GLN NE2 N 113.307 0.137 1 769 2131 86 HIS C C 174.875 0 1 770 2131 86 HIS CA C 59.711 0.1 1 771 2131 86 HIS CB C 28.412 0.124 1 772 2131 86 HIS CD2 C 123.727 0.06 1 773 2131 86 HIS H H 7.933 0.02 1 774 2131 86 HIS HA H 4.251 0.009 1 775 2131 86 HIS HB2 H 2.528 0.014 2 776 2131 86 HIS HB3 H 2.849 0.009 2 777 2131 86 HIS HD2 H 6.055 0.005 1 778 2131 86 HIS N N 119.661 0.13 1 779 2132 87 LEU C C 175.525 0 1 780 2132 87 LEU CA C 57.644 0.086 1 781 2132 87 LEU CB C 41.675 0.092 1 782 2132 87 LEU CD1 C 22.475 0.007 1 783 2132 87 LEU H H 8.612 0.014 1 784 2132 87 LEU HA H 3.559 0.012 1 785 2132 87 LEU HB2 H 1.205 0.014 2 786 2132 87 LEU HB3 H 2.042 0.018 2 787 2132 87 LEU HD1 H 0.795 0.019 1 788 2132 87 LEU HG H 2.069 0.03 1 789 2132 87 LEU N N 116.872 0.107 1 790 2133 88 HIS C C 176.118 0 1 791 2133 88 HIS CA C 60.643 0.094 1 792 2133 88 HIS CB C 31.222 0.122 1 793 2133 88 HIS CD2 C 116.104 0.191 1 794 2133 88 HIS H H 8.557 0.012 1 795 2133 88 HIS HA H 3.868 0.009 1 796 2133 88 HIS HB2 H 2.976 0.006 2 797 2133 88 HIS HB3 H 3.281 0.007 2 798 2133 88 HIS HD2 H 6.654 0.01 1 799 2133 88 HIS HE1 H 7.733 0.005 1 800 2133 88 HIS N N 118.436 0.133 1 801 2134 89 THR C C 173.858 0 1 802 2134 89 THR CA C 66.452 0.145 1 803 2134 89 THR CB C 68.392 0.117 1 804 2134 89 THR CG2 C 21.168 0 1 805 2134 89 THR H H 8.268 0.015 1 806 2134 89 THR HB H 4.258 0.001 1 807 2134 89 THR HG2 H 1.204 0.02 1 808 2134 89 THR N N 116.915 0.143 1 809 2135 90 ARG C C 176.517 0 1 810 2135 90 ARG CA C 57.781 0.211 1 811 2135 90 ARG CB C 29.865 0.227 1 812 2135 90 ARG CD C 41.827 0.009 1 813 2135 90 ARG CG C 25.759 0 1 814 2135 90 ARG H H 7.906 0.014 1 815 2135 90 ARG HA H 3.951 0.022 1 816 2135 90 ARG HB2 H 1.663 0.02 2 817 2135 90 ARG HB3 H 1.633 0.003 2 818 2135 90 ARG HD2 H 2.928 0 1 819 2135 90 ARG HD3 H 2.928 0 1 820 2135 90 ARG HG2 H 1.162 0 1 821 2135 90 ARG HG3 H 1.162 0 1 822 2135 90 ARG N N 119.081 0.15 1 823 2136 91 LEU C C 175.745 0 1 824 2136 91 LEU CA C 56.34 0.069 1 825 2136 91 LEU CB C 42.483 0.098 1 826 2136 91 LEU CG C 26.232 0 1 827 2136 91 LEU H H 8.144 0.018 1 828 2136 91 LEU HA H 4.233 0.009 1 829 2136 91 LEU HB2 H 1.566 0.015 2 830 2136 91 LEU HB3 H 1.768 0.01 2 831 2136 91 LEU HD1 H 0.939 0.01 1 832 2136 91 LEU N N 117.441 0.115 1 833 2137 92 THR C C 172.369 0 1 834 2137 92 THR CA C 62.329 0.143 1 835 2137 92 THR CB C 69.71 0.13 1 836 2137 92 THR CG2 C 20.823 0.129 1 837 2137 92 THR H H 7.596 0.014 1 838 2137 92 THR HA H 4.374 0.009 1 839 2137 92 THR HB H 4.238 0.011 1 840 2137 92 THR HG2 H 0.995 0.012 1 841 2137 92 THR N N 109.566 0.105 1 842 2138 93 GLN CA C 55.771 0.15 1 843 2138 93 GLN CB C 28.861 0.178 1 844 2138 93 GLN CG C 33.196 0.06 1 845 2138 93 GLN H H 7.749 0.012 1 846 2138 93 GLN HA H 4.394 0.01 1 847 2138 93 GLN HB2 H 2.081 0.01 2 848 2138 93 GLN HB3 H 2.105 0.019 2 849 2138 93 GLN HE21 H 7.582 0.016 1 850 2138 93 GLN HE22 H 6.894 0.015 1 851 2138 93 GLN HG2 H 2.396 0.006 2 852 2138 93 GLN HG3 H 2.406 0.01 2 853 2138 93 GLN N N 121.334 0.109 1 854 2138 93 GLN NE2 N 112.624 0.102 1 855 2139 94 SER C C 170.989 0 1 856 2139 94 SER CA C 58.268 0.093 1 857 2139 94 SER CB C 63.483 0.191 1 858 2139 94 SER H H 8.312 0.005 1 859 2139 94 SER HA H 4.437 0.01 1 860 2139 94 SER HB2 H 3.846 0.004 2 861 2139 94 SER HB3 H 3.857 0.011 2 862 2139 94 SER N N 117.148 0.021 1 863 2140 95 HIS CA C 57.448 0.046 1 864 2140 95 HIS CB C 30.845 0.067 1 865 2140 95 HIS CD2 C 119.869 0.1 1 866 2140 95 HIS CE1 C 137.307 0.043 1 867 2140 95 HIS H H 8.02 0.02 1 868 2140 95 HIS HA H 4.468 0.008 1 869 2140 95 HIS HB2 H 3.061 0.008 2 870 2140 95 HIS HB3 H 3.18 0.013 2 871 2140 95 HIS HD2 H 7.041 0.009 1 872 2140 95 HIS HE1 H 7.989 0.025 1 873 2140 95 HIS N N 126.341 0.133 1 stop_ save_