data_16966 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Insights into protein-protein and enzyme-substrate interactions in modular polyketide synthases ; _BMRB_accession_number 16966 _BMRB_flat_file_name bmr16966.str _Entry_type original _Submission_date 2010-06-01 _Accession_date 2010-06-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts of the apo ACP6 fragment of the DEBS polyketide synthase' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tran Lucky . . 2 Broadhurst Richard W. . 3 Tosin Manuela . . 4 Cavalli Andrea . . 5 Weissman Kira J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 318 "13C chemical shifts" 243 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 original author . stop_ _Original_release_date 2014-03-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insights into protein-protein and enzyme-substrate interactions in modular polyketide synthases.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20659683 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tran Lucky . . 2 Broadhurst Richard W. . 3 Tosin Manuela . . 4 Cavalli Andrea . . 5 Weissman Kira J. . stop_ _Journal_abbreviation 'Chem. Biol.' _Journal_name_full 'Chemistry and Biology' _Journal_volume 17 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 705 _Page_last 716 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DEBS_ACP6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DEBS_ACP6 $DEBS_ACP6 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_DEBS_ACP6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DEBS_ACP6 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'acyl carrier protein domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GPLGSAAPAREMTSQELLEF THSHVAAILGHSSPDAVGQD QPFTELGFDSLTAVGLRNQL QQATGLALPATLVFEHPTVR RLADHIGQQL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 LEU 4 -1 GLY 5 0 SER 6 2809 ALA 7 2810 ALA 8 2811 PRO 9 2812 ALA 10 2813 ARG 11 2814 GLU 12 2815 MET 13 2816 THR 14 2817 SER 15 2818 GLN 16 2819 GLU 17 2820 LEU 18 2821 LEU 19 2822 GLU 20 2823 PHE 21 2824 THR 22 2825 HIS 23 2826 SER 24 2827 HIS 25 2828 VAL 26 2829 ALA 27 2830 ALA 28 2831 ILE 29 2832 LEU 30 2833 GLY 31 2834 HIS 32 2835 SER 33 2836 SER 34 2837 PRO 35 2838 ASP 36 2839 ALA 37 2840 VAL 38 2841 GLY 39 2842 GLN 40 2843 ASP 41 2844 GLN 42 2845 PRO 43 2846 PHE 44 2847 THR 45 2848 GLU 46 2849 LEU 47 2850 GLY 48 2851 PHE 49 2852 ASP 50 2853 SER 51 2854 LEU 52 2855 THR 53 2856 ALA 54 2857 VAL 55 2858 GLY 56 2859 LEU 57 2860 ARG 58 2861 ASN 59 2862 GLN 60 2863 LEU 61 2864 GLN 62 2865 GLN 63 2866 ALA 64 2867 THR 65 2868 GLY 66 2869 LEU 67 2870 ALA 68 2871 LEU 69 2872 PRO 70 2873 ALA 71 2874 THR 72 2875 LEU 73 2876 VAL 74 2877 PHE 75 2878 GLU 76 2879 HIS 77 2880 PRO 78 2881 THR 79 2882 VAL 80 2883 ARG 81 2884 ARG 82 2885 LEU 83 2886 ALA 84 2887 ASP 85 2888 HIS 86 2889 ILE 87 2890 GLY 88 2891 GLN 89 2892 GLN 90 2893 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-10 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 REF WP_009950406 "EryAIII erythromycin polyketide synthase modules 5 and 6, partial [Saccharopolyspora erythraea]" 90.00 1339 100.00 100.00 1.29e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DEBS_ACP6 'S. erythraea' 1836 Bacteria . Saccharopolyspora erythraea 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 $DEBS_ACP6 'recombinant technology' . Escherichia coli 'BL21 (DE3) CodonPlus-RP' pET38b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; The sample contained 1 mM of 15N/13C-labeled protein in a solution of 50 mM sodium phosphate and 150 mM sodium chloride at pH 8.0, with 20 uM 3,3,3-trimethylsilylpropionate (TSP) internal shift reference and protease inhibitor cocktail (Roche) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DEBS_ACP6 1 mM '[U-13C; U-15N]' TSP 20 uM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 0.2 . M pH 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 TSP C 13 'methyl carbon' ppm 0 na indirect . . . 1.000000000 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na indirect . . . 1.000000000 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_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 DEBS_ACP6 _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 -3 2 PRO CA C 63.627 0.080 1 2 -3 2 PRO CB C 31.907 0.082 1 3 -2 3 LEU H H 8.251 0.003 1 4 -2 3 LEU CA C 54.328 0.200 1 5 -2 3 LEU CB C 41.055 0.200 1 6 -2 3 LEU N N 118.639 0.088 1 7 2809 6 ALA C C 177.625 0.200 1 8 2809 6 ALA CA C 52.207 0.097 1 9 2809 6 ALA CB C 19.174 0.200 1 10 2810 7 ALA H H 8.209 0.003 1 11 2810 7 ALA CA C 50.521 0.053 1 12 2810 7 ALA CB C 18.395 0.200 1 13 2810 7 ALA N N 124.056 0.114 1 14 2811 8 PRO HA H 4.364 0.008 1 15 2811 8 PRO HB2 H 1.837 0.010 2 16 2811 8 PRO HB3 H 2.296 0.010 2 17 2811 8 PRO C C 178.344 0.200 1 18 2811 8 PRO CA C 63.272 0.053 1 19 2811 8 PRO CB C 31.909 0.139 1 20 2812 9 ALA H H 8.390 0.007 1 21 2812 9 ALA HA H 4.189 0.002 1 22 2812 9 ALA HB H 1.171 0.002 1 23 2812 9 ALA C C 176.981 0.200 1 24 2812 9 ALA CA C 53.466 0.110 1 25 2812 9 ALA CB C 18.700 0.072 1 26 2812 9 ALA N N 122.900 0.104 1 27 2813 10 ARG H H 8.168 0.006 1 28 2813 10 ARG HA H 4.180 0.007 1 29 2813 10 ARG HB2 H 1.873 0.008 1 30 2813 10 ARG HB3 H 1.873 0.008 1 31 2813 10 ARG C C 179.397 0.200 1 32 2813 10 ARG CA C 57.378 0.065 1 33 2813 10 ARG CB C 30.331 0.106 1 34 2813 10 ARG N N 115.707 0.064 1 35 2814 11 GLU H H 7.949 0.008 1 36 2814 11 GLU HA H 4.367 0.004 1 37 2814 11 GLU HB2 H 1.857 0.010 1 38 2814 11 GLU C C 177.119 0.200 1 39 2814 11 GLU CA C 55.858 0.073 1 40 2814 11 GLU CB C 29.953 0.055 1 41 2814 11 GLU N N 118.045 0.124 1 42 2815 12 MET H H 7.707 0.015 1 43 2815 12 MET HA H 4.529 0.008 1 44 2815 12 MET C C 178.041 0.200 1 45 2815 12 MET CA C 56.454 0.076 1 46 2815 12 MET CB C 34.810 0.121 1 47 2815 12 MET N N 120.743 0.038 1 48 2816 13 THR H H 8.903 0.007 1 49 2816 13 THR HA H 4.468 0.010 1 50 2816 13 THR HG2 H 1.372 0.010 1 51 2816 13 THR CA C 60.883 0.002 1 52 2816 13 THR CB C 71.058 0.200 1 53 2816 13 THR N N 113.422 0.046 1 54 2817 14 SER HA H 3.943 0.010 1 55 2817 14 SER C C 177.186 0.200 1 56 2817 14 SER CA C 59.734 0.200 1 57 2817 14 SER CB C 63.232 0.200 1 58 2818 15 GLN H H 8.456 0.017 1 59 2818 15 GLN HA H 4.074 0.007 1 60 2818 15 GLN HB2 H 1.958 0.010 1 61 2818 15 GLN C C 178.996 0.200 1 62 2818 15 GLN CA C 58.871 0.131 1 63 2818 15 GLN CB C 27.873 0.013 1 64 2818 15 GLN N N 121.678 0.166 1 65 2819 16 GLU H H 7.771 0.005 1 66 2819 16 GLU HA H 4.087 0.018 1 67 2819 16 GLU HB2 H 1.948 0.010 2 68 2819 16 GLU HB3 H 2.050 0.010 2 69 2819 16 GLU C C 180.549 0.200 1 70 2819 16 GLU CA C 59.004 0.046 1 71 2819 16 GLU CB C 29.865 0.135 1 72 2819 16 GLU N N 119.858 0.047 1 73 2820 17 LEU H H 8.855 0.006 1 74 2820 17 LEU HA H 4.371 0.007 1 75 2820 17 LEU HB2 H 1.592 0.010 2 76 2820 17 LEU HB3 H 1.842 0.010 2 77 2820 17 LEU C C 180.962 0.200 1 78 2820 17 LEU CA C 57.753 0.084 1 79 2820 17 LEU CB C 41.834 0.169 1 80 2820 17 LEU N N 121.860 0.045 1 81 2821 18 LEU H H 8.229 0.009 1 82 2821 18 LEU HA H 4.033 0.007 1 83 2821 18 LEU HB2 H 2.201 0.009 1 84 2821 18 LEU C C 178.732 0.200 1 85 2821 18 LEU CA C 58.974 0.041 1 86 2821 18 LEU CB C 41.351 0.165 1 87 2821 18 LEU N N 124.991 0.072 1 88 2822 19 GLU H H 8.081 0.006 1 89 2822 19 GLU HA H 4.173 0.021 1 90 2822 19 GLU HB2 H 2.209 0.005 1 91 2822 19 GLU HG2 H 2.415 0.010 2 92 2822 19 GLU HG3 H 2.622 0.010 2 93 2822 19 GLU C C 180.096 0.200 1 94 2822 19 GLU CA C 59.842 0.053 1 95 2822 19 GLU CB C 29.536 0.165 1 96 2822 19 GLU N N 118.807 0.049 1 97 2823 20 PHE H H 8.894 0.009 1 98 2823 20 PHE HA H 4.444 0.023 1 99 2823 20 PHE HB2 H 3.413 0.002 1 100 2823 20 PHE C C 178.739 0.200 1 101 2823 20 PHE CA C 60.829 0.126 1 102 2823 20 PHE CB C 40.219 0.040 1 103 2823 20 PHE N N 122.358 0.064 1 104 2824 21 THR H H 8.808 0.008 1 105 2824 21 THR HA H 3.597 0.004 1 106 2824 21 THR HB H 3.418 0.010 1 107 2824 21 THR C C 176.524 0.200 1 108 2824 21 THR CA C 68.367 0.078 1 109 2824 21 THR N N 119.018 0.065 1 110 2825 22 HIS H H 8.999 0.010 1 111 2825 22 HIS HA H 4.114 0.010 1 112 2825 22 HIS HB2 H 3.356 0.010 2 113 2825 22 HIS HB3 H 3.579 0.010 2 114 2825 22 HIS C C 178.510 0.200 1 115 2825 22 HIS CA C 58.292 0.051 1 116 2825 22 HIS CB C 32.975 0.116 1 117 2825 22 HIS N N 122.041 0.068 1 118 2826 23 SER H H 8.485 0.009 1 119 2826 23 SER HA H 3.927 0.008 1 120 2826 23 SER HB2 H 3.358 0.010 2 121 2826 23 SER HB3 H 3.579 0.010 2 122 2826 23 SER C C 177.897 0.200 1 123 2826 23 SER CA C 62.111 0.043 1 124 2826 23 SER CB C 62.605 0.200 1 125 2826 23 SER N N 112.285 0.094 1 126 2827 24 HIS H H 7.834 0.011 1 127 2827 24 HIS HA H 4.097 0.001 1 128 2827 24 HIS HB2 H 2.734 0.006 2 129 2827 24 HIS HB3 H 2.887 0.001 2 130 2827 24 HIS C C 176.364 0.200 1 131 2827 24 HIS CA C 61.371 0.088 1 132 2827 24 HIS CB C 30.296 0.075 1 133 2827 24 HIS N N 120.648 0.082 1 134 2828 25 VAL H H 8.490 0.008 1 135 2828 25 VAL HA H 3.627 0.007 1 136 2828 25 VAL HB H 2.360 0.008 1 137 2828 25 VAL HG1 H 0.986 0.009 2 138 2828 25 VAL HG2 H 1.206 0.004 2 139 2828 25 VAL C C 176.850 0.200 1 140 2828 25 VAL CA C 66.895 0.099 1 141 2828 25 VAL CB C 31.736 0.174 1 142 2828 25 VAL N N 120.699 0.115 1 143 2829 26 ALA H H 8.098 0.005 1 144 2829 26 ALA HA H 3.950 0.004 1 145 2829 26 ALA HB H 1.378 0.007 1 146 2829 26 ALA C C 179.483 0.200 1 147 2829 26 ALA CA C 55.822 0.045 1 148 2829 26 ALA CB C 18.147 0.154 1 149 2829 26 ALA N N 117.874 0.043 1 150 2830 27 ALA H H 8.018 0.007 1 151 2830 27 ALA HA H 4.154 0.010 1 152 2830 27 ALA HB H 1.393 0.010 1 153 2830 27 ALA C C 178.526 0.200 1 154 2830 27 ALA CA C 54.926 0.067 1 155 2830 27 ALA CB C 18.409 0.065 1 156 2830 27 ALA N N 116.765 0.042 1 157 2831 28 ILE H H 8.046 0.004 1 158 2831 28 ILE HA H 4.094 0.008 1 159 2831 28 ILE HB H 1.974 0.009 1 160 2831 28 ILE HG12 H 1.123 0.010 2 161 2831 28 ILE HG13 H 1.406 0.010 2 162 2831 28 ILE HG2 H 0.900 0.010 1 163 2831 28 ILE C C 177.269 0.200 1 164 2831 28 ILE CA C 62.200 0.111 1 165 2831 28 ILE CB C 37.801 0.079 1 166 2831 28 ILE N N 120.259 0.054 1 167 2832 29 LEU H H 6.940 0.007 1 168 2832 29 LEU HA H 4.115 0.009 1 169 2832 29 LEU HB2 H 1.456 0.013 2 170 2832 29 LEU HB3 H 1.713 0.002 2 171 2832 29 LEU HD1 H 0.072 0.010 2 172 2832 29 LEU HD2 H 0.709 0.010 2 173 2832 29 LEU HG H 1.123 0.010 1 174 2832 29 LEU C C 177.348 0.200 1 175 2832 29 LEU CA C 54.368 0.076 1 176 2832 29 LEU CB C 42.778 0.139 1 177 2832 29 LEU N N 118.840 0.046 1 178 2833 30 GLY H H 7.707 0.005 1 179 2833 30 GLY HA2 H 3.630 0.004 2 180 2833 30 GLY HA3 H 3.971 0.010 2 181 2833 30 GLY C C 175.176 0.200 1 182 2833 30 GLY CA C 45.379 0.110 1 183 2833 30 GLY N N 105.876 0.036 1 184 2834 31 HIS H H 7.917 0.005 1 185 2834 31 HIS HA H 4.797 0.010 1 186 2834 31 HIS HB2 H 2.807 0.010 2 187 2834 31 HIS HB3 H 3.105 0.010 2 188 2834 31 HIS CA C 55.548 0.084 1 189 2834 31 HIS CB C 32.245 0.200 1 190 2834 31 HIS N N 119.101 0.056 1 191 2835 32 SER HA H 4.319 0.010 1 192 2835 32 SER HB2 H 3.951 0.010 1 193 2835 32 SER HB3 H 3.951 0.010 1 194 2835 32 SER C C 174.363 0.200 1 195 2835 32 SER CA C 59.353 0.034 1 196 2835 32 SER CB C 63.616 0.006 1 197 2836 33 SER H H 7.628 0.004 1 198 2836 33 SER HA H 4.952 0.010 1 199 2836 33 SER CA C 54.947 0.063 1 200 2836 33 SER CB C 64.369 0.200 1 201 2836 33 SER N N 114.801 0.042 1 202 2837 34 PRO HA H 3.922 0.003 1 203 2837 34 PRO HB2 H 1.240 0.003 1 204 2837 34 PRO C C 176.739 0.200 1 205 2837 34 PRO CA C 63.926 0.072 1 206 2837 34 PRO CB C 30.115 0.130 1 207 2838 35 ASP H H 7.740 0.004 1 208 2838 35 ASP HA H 4.297 0.007 1 209 2838 35 ASP HB2 H 2.525 0.005 2 210 2838 35 ASP HB3 H 2.619 0.006 2 211 2838 35 ASP C C 176.900 0.200 1 212 2838 35 ASP CA C 55.966 0.026 1 213 2838 35 ASP CB C 40.040 0.080 1 214 2838 35 ASP N N 113.726 0.035 1 215 2839 36 ALA H H 7.367 0.005 1 216 2839 36 ALA HA H 4.063 0.002 1 217 2839 36 ALA HB H 1.016 0.003 1 218 2839 36 ALA C C 177.535 0.200 1 219 2839 36 ALA CA C 53.299 0.055 1 220 2839 36 ALA CB C 19.218 0.128 1 221 2839 36 ALA N N 119.482 0.040 1 222 2840 37 VAL H H 7.982 0.004 1 223 2840 37 VAL HA H 4.356 0.011 1 224 2840 37 VAL HB H 2.127 0.010 1 225 2840 37 VAL HG1 H 0.862 0.010 2 226 2840 37 VAL HG2 H 1.010 0.010 2 227 2840 37 VAL C C 176.496 0.200 1 228 2840 37 VAL CA C 60.090 0.056 1 229 2840 37 VAL CB C 35.253 0.064 1 230 2840 37 VAL N N 115.509 0.043 1 231 2841 38 GLY H H 9.078 0.004 1 232 2841 38 GLY HA2 H 3.901 0.002 2 233 2841 38 GLY HA3 H 4.360 0.003 2 234 2841 38 GLY CA C 45.544 0.082 1 235 2841 38 GLY N N 114.904 0.046 1 236 2842 39 GLN HA H 3.589 0.010 1 237 2842 39 GLN HB2 H 1.704 0.010 1 238 2842 39 GLN C C 174.829 0.200 1 239 2842 39 GLN CA C 59.078 0.043 1 240 2842 39 GLN CB C 28.032 0.136 1 241 2843 40 ASP H H 8.404 0.004 1 242 2843 40 ASP HA H 5.022 0.003 1 243 2843 40 ASP HB2 H 2.342 0.012 1 244 2843 40 ASP HB3 H 2.342 0.012 1 245 2843 40 ASP C C 175.176 0.200 1 246 2843 40 ASP CA C 52.814 0.116 1 247 2843 40 ASP CB C 42.294 0.085 1 248 2843 40 ASP N N 113.416 0.045 1 249 2844 41 GLN H H 7.016 0.006 1 250 2844 41 GLN HA H 4.584 0.010 1 251 2844 41 GLN HB2 H 2.165 0.010 1 252 2844 41 GLN HG2 H 1.935 0.010 1 253 2844 41 GLN CA C 53.376 0.200 1 254 2844 41 GLN CB C 30.000 0.200 1 255 2844 41 GLN N N 123.289 0.059 1 256 2845 42 PRO HA H 4.692 0.021 1 257 2845 42 PRO C C 180.491 0.200 1 258 2845 42 PRO CA C 62.600 0.059 1 259 2845 42 PRO CB C 32.704 0.199 1 260 2846 43 PHE H H 9.147 0.014 1 261 2846 43 PHE HB2 H 2.972 0.010 1 262 2846 43 PHE HB3 H 2.972 0.010 1 263 2846 43 PHE CA C 57.527 0.077 1 264 2846 43 PHE N N 123.002 0.116 1 265 2847 44 THR HA H 4.467 0.004 1 266 2847 44 THR HB H 4.388 0.006 1 267 2847 44 THR C C 177.601 0.200 1 268 2847 44 THR CA C 64.238 0.065 1 269 2847 44 THR CB C 68.062 0.026 1 270 2848 45 GLU H H 7.830 0.007 1 271 2848 45 GLU HA H 4.496 0.009 1 272 2848 45 GLU HB2 H 2.185 0.010 2 273 2848 45 GLU HB3 H 2.312 0.010 2 274 2848 45 GLU HG2 H 2.379 0.010 1 275 2848 45 GLU HG3 H 2.379 0.010 1 276 2848 45 GLU C C 178.359 0.200 1 277 2848 45 GLU CA C 57.196 0.069 1 278 2848 45 GLU CB C 30.459 0.137 1 279 2848 45 GLU N N 119.777 0.039 1 280 2849 46 LEU H H 7.600 0.004 1 281 2849 46 LEU HA H 4.479 0.007 1 282 2849 46 LEU HB2 H 1.829 0.010 2 283 2849 46 LEU HB3 H 1.969 0.003 2 284 2849 46 LEU C C 177.819 0.200 1 285 2849 46 LEU CA C 55.042 0.067 1 286 2849 46 LEU CB C 43.448 0.049 1 287 2849 46 LEU N N 117.116 0.044 1 288 2850 47 GLY H H 7.922 0.012 1 289 2850 47 GLY HA2 H 3.914 0.018 2 290 2850 47 GLY HA3 H 4.068 0.015 2 291 2850 47 GLY C C 176.767 0.200 1 292 2850 47 GLY CA C 46.398 0.127 1 293 2850 47 GLY N N 105.115 0.098 1 294 2851 48 PHE H H 8.003 0.009 1 295 2851 48 PHE HA H 4.120 0.009 1 296 2851 48 PHE HB2 H 2.879 0.009 1 297 2851 48 PHE HB3 H 2.879 0.009 1 298 2851 48 PHE C C 176.294 0.200 1 299 2851 48 PHE CA C 60.557 0.068 1 300 2851 48 PHE CB C 40.331 0.111 1 301 2851 48 PHE N N 118.798 0.091 1 302 2852 49 ASP H H 8.032 0.013 1 303 2852 49 ASP HA H 4.902 0.010 1 304 2852 49 ASP C C 178.342 0.200 1 305 2852 49 ASP CA C 52.465 0.127 1 306 2852 49 ASP CB C 42.427 0.127 1 307 2852 49 ASP N N 120.786 0.117 1 308 2853 50 SER H H 8.036 0.007 1 309 2853 50 SER HA H 4.131 0.016 1 310 2853 50 SER HB2 H 4.003 0.009 1 311 2853 50 SER HB3 H 4.003 0.009 1 312 2853 50 SER C C 177.076 0.200 1 313 2853 50 SER CA C 62.469 0.060 1 314 2853 50 SER CB C 62.981 0.052 1 315 2853 50 SER N N 118.622 0.070 1 316 2854 51 LEU H H 8.174 0.030 1 317 2854 51 LEU HA H 4.314 0.012 1 318 2854 51 LEU HB2 H 1.699 0.004 2 319 2854 51 LEU HB3 H 2.000 0.001 2 320 2854 51 LEU C C 181.712 0.200 1 321 2854 51 LEU CA C 57.915 0.094 1 322 2854 51 LEU CB C 41.488 0.192 1 323 2854 51 LEU N N 121.697 0.149 1 324 2855 52 THR H H 8.812 0.014 1 325 2855 52 THR HA H 4.061 0.003 1 326 2855 52 THR HG2 H 1.132 0.010 1 327 2855 52 THR C C 177.986 0.200 1 328 2855 52 THR CA C 65.197 0.081 1 329 2855 52 THR CB C 68.940 0.057 1 330 2855 52 THR N N 115.664 0.045 1 331 2856 53 ALA H H 8.815 0.011 1 332 2856 53 ALA HA H 3.973 0.003 1 333 2856 53 ALA HB H 1.409 0.008 1 334 2856 53 ALA C C 181.656 0.200 1 335 2856 53 ALA CA C 56.011 0.045 1 336 2856 53 ALA CB C 18.982 0.099 1 337 2856 53 ALA N N 123.309 0.063 1 338 2857 54 VAL H H 7.759 0.018 1 339 2857 54 VAL HA H 3.779 0.009 1 340 2857 54 VAL HB H 2.236 0.005 1 341 2857 54 VAL HG1 H 1.212 0.010 2 342 2857 54 VAL HG2 H 1.409 0.010 2 343 2857 54 VAL C C 178.435 0.200 1 344 2857 54 VAL CA C 66.192 0.052 1 345 2857 54 VAL CB C 31.888 0.169 1 346 2857 54 VAL N N 119.287 0.047 1 347 2858 55 GLY H H 8.397 0.017 1 348 2858 55 GLY HA2 H 3.962 0.014 1 349 2858 55 GLY HA3 H 3.962 0.014 1 350 2858 55 GLY C C 176.739 0.200 1 351 2858 55 GLY CA C 47.588 0.102 1 352 2858 55 GLY N N 109.224 0.060 1 353 2859 56 LEU H H 8.512 0.003 1 354 2859 56 LEU HA H 4.145 0.007 1 355 2859 56 LEU HB2 H 1.712 0.010 2 356 2859 56 LEU HB3 H 1.954 0.010 2 357 2859 56 LEU HD1 H 0.894 0.010 2 358 2859 56 LEU HD2 H 1.121 0.022 2 359 2859 56 LEU HG H 1.472 0.010 1 360 2859 56 LEU C C 178.762 0.200 1 361 2859 56 LEU CA C 57.667 0.031 1 362 2859 56 LEU CB C 41.163 0.164 1 363 2859 56 LEU N N 121.938 0.054 1 364 2860 57 ARG H H 7.610 0.010 1 365 2860 57 ARG HA H 3.671 0.001 1 366 2860 57 ARG HB2 H 2.005 0.010 2 367 2860 57 ARG HB3 H 2.265 0.002 2 368 2860 57 ARG HG2 H 1.941 0.010 1 369 2860 57 ARG C C 179.545 0.200 1 370 2860 57 ARG CA C 60.606 0.056 1 371 2860 57 ARG CB C 28.405 0.017 1 372 2860 57 ARG N N 119.360 0.047 1 373 2861 58 ASN H H 9.094 0.008 1 374 2861 58 ASN HA H 4.455 0.007 1 375 2861 58 ASN HB2 H 2.986 0.006 2 376 2861 58 ASN HB3 H 3.128 0.003 2 377 2861 58 ASN HD21 H 6.823 0.004 1 378 2861 58 ASN HD22 H 7.373 0.004 1 379 2861 58 ASN C C 176.475 0.200 1 380 2861 58 ASN CA C 56.149 0.051 1 381 2861 58 ASN CB C 36.855 0.106 1 382 2861 58 ASN N N 119.381 0.082 1 383 2861 58 ASN ND2 N 108.295 0.039 1 384 2862 59 GLN H H 8.194 0.011 1 385 2862 59 GLN HA H 4.181 0.010 1 386 2862 59 GLN HB2 H 2.259 0.006 1 387 2862 59 GLN HE21 H 7.632 0.009 1 388 2862 59 GLN HG2 H 2.536 0.010 1 389 2862 59 GLN C C 180.418 0.200 1 390 2862 59 GLN CA C 58.836 0.137 1 391 2862 59 GLN CB C 28.892 0.163 1 392 2862 59 GLN CG C 33.736 0.200 1 393 2862 59 GLN N N 120.358 0.073 1 394 2862 59 GLN NE2 N 111.963 0.192 1 395 2863 60 LEU H H 8.500 0.006 1 396 2863 60 LEU HA H 4.009 0.013 1 397 2863 60 LEU HB2 H 1.736 0.010 2 398 2863 60 LEU HB3 H 1.893 0.005 2 399 2863 60 LEU HD1 H 0.809 0.009 2 400 2863 60 LEU HD2 H 0.889 0.010 2 401 2863 60 LEU HG H 1.105 0.010 1 402 2863 60 LEU C C 181.323 0.200 1 403 2863 60 LEU CA C 57.723 0.035 1 404 2863 60 LEU CB C 41.397 0.010 1 405 2863 60 LEU N N 118.509 0.054 1 406 2864 61 GLN H H 9.069 0.004 1 407 2864 61 GLN HA H 4.167 0.012 1 408 2864 61 GLN HB2 H 2.222 0.010 2 409 2864 61 GLN HB3 H 2.413 0.004 2 410 2864 61 GLN HE21 H 6.882 0.016 1 411 2864 61 GLN HE22 H 7.511 0.016 1 412 2864 61 GLN HG2 H 1.897 0.010 2 413 2864 61 GLN HG3 H 2.811 0.010 2 414 2864 61 GLN C C 179.299 0.200 1 415 2864 61 GLN CA C 60.070 0.062 1 416 2864 61 GLN CB C 29.268 0.158 1 417 2864 61 GLN CG C 33.738 0.002 1 418 2864 61 GLN N N 123.247 0.043 1 419 2864 61 GLN NE2 N 111.441 0.129 1 420 2865 62 GLN H H 7.881 0.005 1 421 2865 62 GLN HA H 4.082 0.002 1 422 2865 62 GLN HB2 H 2.242 0.007 1 423 2865 62 GLN HG2 H 2.420 0.010 2 424 2865 62 GLN HG3 H 2.521 0.010 2 425 2865 62 GLN C C 178.692 0.200 1 426 2865 62 GLN CA C 58.751 0.084 1 427 2865 62 GLN CB C 28.407 0.148 1 428 2865 62 GLN N N 118.631 0.046 1 429 2866 63 ALA H H 7.755 0.008 1 430 2866 63 ALA HA H 4.383 0.007 1 431 2866 63 ALA HB H 1.594 0.004 1 432 2866 63 ALA C C 179.089 0.200 1 433 2866 63 ALA CA C 54.107 0.051 1 434 2866 63 ALA CB C 20.321 0.197 1 435 2866 63 ALA N N 116.796 0.062 1 436 2867 64 THR H H 7.712 0.006 1 437 2867 64 THR HA H 4.366 0.003 1 438 2867 64 THR HB H 4.097 0.010 1 439 2867 64 THR HG2 H 1.210 0.010 1 440 2867 64 THR C C 176.192 0.200 1 441 2867 64 THR CA C 62.299 0.075 1 442 2867 64 THR CB C 71.999 0.004 1 443 2867 64 THR N N 102.363 0.084 1 444 2868 65 GLY H H 8.317 0.006 1 445 2868 65 GLY HA2 H 3.860 0.004 2 446 2868 65 GLY HA3 H 4.153 0.009 2 447 2868 65 GLY C C 174.446 0.200 1 448 2868 65 GLY CA C 45.886 0.129 1 449 2868 65 GLY N N 110.928 0.054 1 450 2869 66 LEU H H 7.651 0.004 1 451 2869 66 LEU HA H 4.361 0.002 1 452 2869 66 LEU HB2 H 1.431 0.010 2 453 2869 66 LEU HB3 H 1.543 0.005 2 454 2869 66 LEU HD1 H 0.821 0.007 1 455 2869 66 LEU HG H 1.228 0.010 1 456 2869 66 LEU C C 176.578 0.200 1 457 2869 66 LEU CA C 53.732 0.037 1 458 2869 66 LEU CB C 43.855 0.125 1 459 2869 66 LEU N N 119.922 0.044 1 460 2870 67 ALA H H 8.260 0.006 1 461 2870 67 ALA HA H 4.480 0.005 1 462 2870 67 ALA HB H 1.308 0.009 1 463 2870 67 ALA C C 177.633 0.200 1 464 2870 67 ALA CA C 51.295 0.102 1 465 2870 67 ALA CB C 18.167 0.170 1 466 2870 67 ALA N N 123.847 0.071 1 467 2871 68 LEU H H 8.964 0.008 1 468 2871 68 LEU HA H 5.011 0.010 1 469 2871 68 LEU HB2 H 1.506 0.010 1 470 2871 68 LEU CA C 51.372 0.018 1 471 2871 68 LEU CB C 44.315 0.200 1 472 2871 68 LEU N N 125.019 0.113 1 473 2872 69 PRO C C 177.325 0.200 1 474 2872 69 PRO CA C 62.863 0.025 1 475 2872 69 PRO CB C 31.974 0.094 1 476 2873 70 ALA H H 8.391 0.003 1 477 2873 70 ALA HA H 3.874 0.010 1 478 2873 70 ALA HB H 1.510 0.019 1 479 2873 70 ALA C C 179.568 0.200 1 480 2873 70 ALA CA C 55.324 0.060 1 481 2873 70 ALA CB C 19.317 0.200 1 482 2873 70 ALA N N 124.134 0.042 1 483 2874 71 THR H H 7.294 0.010 1 484 2874 71 THR HA H 4.821 0.013 1 485 2874 71 THR HB H 4.226 0.010 1 486 2874 71 THR C C 175.120 0.200 1 487 2874 71 THR CA C 61.190 0.141 1 488 2874 71 THR CB C 68.253 0.200 1 489 2874 71 THR N N 103.402 0.104 1 490 2875 72 LEU H H 7.393 0.010 1 491 2875 72 LEU HA H 3.941 0.009 1 492 2875 72 LEU HB2 H 1.836 0.001 2 493 2875 72 LEU HB3 H 2.050 0.010 2 494 2875 72 LEU C C 177.706 0.200 1 495 2875 72 LEU CA C 59.543 0.080 1 496 2875 72 LEU CB C 42.854 0.200 1 497 2875 72 LEU N N 122.838 0.059 1 498 2876 73 VAL H H 7.962 0.016 1 499 2876 73 VAL HA H 3.623 0.011 1 500 2876 73 VAL HB H 1.515 0.004 1 501 2876 73 VAL HG1 H 0.185 0.010 1 502 2876 73 VAL HG2 H 0.185 0.010 1 503 2876 73 VAL C C 175.618 0.200 1 504 2876 73 VAL CA C 64.698 0.119 1 505 2876 73 VAL CB C 31.240 0.200 1 506 2876 73 VAL N N 110.718 0.106 1 507 2877 74 PHE H H 7.243 0.014 1 508 2877 74 PHE HA H 4.533 0.009 1 509 2877 74 PHE HB2 H 2.914 0.015 1 510 2877 74 PHE C C 178.104 0.200 1 511 2877 74 PHE CA C 58.121 0.076 1 512 2877 74 PHE CB C 38.740 0.087 1 513 2877 74 PHE N N 114.627 0.049 1 514 2878 75 GLU H H 7.560 0.007 1 515 2878 75 GLU HA H 3.871 0.014 1 516 2878 75 GLU HB2 H 1.434 0.019 1 517 2878 75 GLU C C 176.490 0.200 1 518 2878 75 GLU CA C 57.704 0.069 1 519 2878 75 GLU CB C 30.767 0.030 1 520 2878 75 GLU N N 118.071 0.080 1 521 2879 76 HIS H H 7.040 0.011 1 522 2879 76 HIS HA H 4.747 0.006 1 523 2879 76 HIS HB2 H 2.864 0.002 1 524 2879 76 HIS CA C 52.740 0.019 1 525 2879 76 HIS CB C 31.156 0.200 1 526 2879 76 HIS N N 116.633 0.070 1 527 2880 77 PRO HA H 4.566 0.010 1 528 2880 77 PRO HB2 H 1.570 0.010 2 529 2880 77 PRO HB3 H 2.054 0.010 2 530 2880 77 PRO C C 176.745 0.200 1 531 2880 77 PRO CA C 65.550 0.105 1 532 2880 77 PRO CB C 30.948 0.056 1 533 2881 78 THR H H 7.151 0.012 1 534 2881 78 THR HA H 4.271 0.006 1 535 2881 78 THR HB H 3.631 0.005 1 536 2881 78 THR HG2 H 0.773 0.015 1 537 2881 78 THR C C 174.605 0.200 1 538 2881 78 THR CA C 59.411 0.096 1 539 2881 78 THR CB C 73.407 0.112 1 540 2881 78 THR N N 109.226 0.062 1 541 2882 79 VAL H H 9.883 0.006 1 542 2882 79 VAL HA H 3.524 0.003 1 543 2882 79 VAL HB H 2.294 0.002 1 544 2882 79 VAL HG1 H 1.332 0.004 1 545 2882 79 VAL HG2 H 1.332 0.004 1 546 2882 79 VAL C C 177.334 0.200 1 547 2882 79 VAL CA C 67.731 0.085 1 548 2882 79 VAL CB C 31.354 0.200 1 549 2882 79 VAL N N 122.929 0.108 1 550 2883 80 ARG H H 8.134 0.006 1 551 2883 80 ARG HA H 3.759 0.011 1 552 2883 80 ARG HB2 H 1.619 0.008 1 553 2883 80 ARG HD2 H 3.759 0.010 1 554 2883 80 ARG C C 179.527 0.200 1 555 2883 80 ARG CA C 59.898 0.080 1 556 2883 80 ARG CB C 30.714 0.133 1 557 2883 80 ARG N N 117.550 0.081 1 558 2884 81 ARG H H 8.142 0.016 1 559 2884 81 ARG HA H 4.099 0.004 1 560 2884 81 ARG HB2 H 1.582 0.009 2 561 2884 81 ARG HB3 H 1.703 0.011 2 562 2884 81 ARG C C 180.363 0.200 1 563 2884 81 ARG CA C 58.837 0.051 1 564 2884 81 ARG CB C 30.223 0.161 1 565 2884 81 ARG N N 116.740 0.040 1 566 2885 82 LEU H H 8.940 0.007 1 567 2885 82 LEU HA H 4.071 0.007 1 568 2885 82 LEU HB2 H 2.103 0.001 1 569 2885 82 LEU C C 178.441 0.200 1 570 2885 82 LEU CA C 58.354 0.061 1 571 2885 82 LEU CB C 41.397 0.108 1 572 2885 82 LEU N N 123.276 0.046 1 573 2886 83 ALA H H 8.801 0.005 1 574 2886 83 ALA HA H 4.041 0.008 1 575 2886 83 ALA HB H 1.541 0.004 1 576 2886 83 ALA C C 180.513 0.200 1 577 2886 83 ALA CA C 55.644 0.061 1 578 2886 83 ALA CB C 18.394 0.072 1 579 2886 83 ALA N N 121.067 0.045 1 580 2887 84 ASP H H 8.227 0.007 1 581 2887 84 ASP HA H 4.377 0.009 1 582 2887 84 ASP HB2 H 2.633 0.007 2 583 2887 84 ASP HB3 H 2.834 0.007 2 584 2887 84 ASP C C 176.760 0.200 1 585 2887 84 ASP CA C 57.089 0.063 1 586 2887 84 ASP CB C 40.931 0.080 1 587 2887 84 ASP N N 117.045 0.037 1 588 2888 85 HIS H H 7.931 0.008 1 589 2888 85 HIS HA H 4.083 0.004 1 590 2888 85 HIS HB2 H 2.505 0.003 2 591 2888 85 HIS HB3 H 2.839 0.009 2 592 2888 85 HIS C C 179.019 0.200 1 593 2888 85 HIS CA C 60.109 0.060 1 594 2888 85 HIS CB C 29.257 0.064 1 595 2888 85 HIS N N 118.467 0.067 1 596 2889 86 ILE H H 8.314 0.004 1 597 2889 86 ILE HA H 3.276 0.006 1 598 2889 86 ILE HB H 1.984 0.009 1 599 2889 86 ILE HD1 H 1.189 0.001 1 600 2889 86 ILE HG12 H 1.842 0.003 2 601 2889 86 ILE HG13 H 1.978 0.001 2 602 2889 86 ILE HG2 H 0.850 0.028 1 603 2889 86 ILE C C 178.983 0.200 1 604 2889 86 ILE CA C 65.015 0.065 1 605 2889 86 ILE CB C 37.175 0.113 1 606 2889 86 ILE N N 117.668 0.134 1 607 2890 87 GLY H H 8.592 0.006 1 608 2890 87 GLY HA2 H 3.619 0.006 2 609 2890 87 GLY HA3 H 3.952 0.007 2 610 2890 87 GLY C C 176.918 0.200 1 611 2890 87 GLY CA C 47.498 0.112 1 612 2890 87 GLY N N 105.626 0.046 1 613 2891 88 GLN H H 7.475 0.005 1 614 2891 88 GLN HA H 4.189 0.004 1 615 2891 88 GLN HB2 H 2.082 0.015 1 616 2891 88 GLN HG2 H 2.564 0.010 1 617 2891 88 GLN HG3 H 2.564 0.010 1 618 2891 88 GLN C C 177.486 0.200 1 619 2891 88 GLN CA C 57.098 0.114 1 620 2891 88 GLN CB C 28.796 0.115 1 621 2891 88 GLN N N 117.136 0.089 1 622 2892 89 GLN H H 7.678 0.006 1 623 2892 89 GLN HA H 4.309 0.005 1 624 2892 89 GLN HB2 H 1.888 0.013 1 625 2892 89 GLN HB3 H 1.888 0.013 1 626 2892 89 GLN HG2 H 2.248 0.016 1 627 2892 89 GLN HG3 H 2.248 0.016 1 628 2892 89 GLN C C 176.023 0.200 1 629 2892 89 GLN CA C 54.838 0.028 1 630 2892 89 GLN CB C 30.138 0.125 1 631 2892 89 GLN N N 116.082 0.052 1 632 2893 90 LEU H H 6.966 0.005 1 633 2893 90 LEU HA H 4.120 0.001 1 634 2893 90 LEU HB2 H 1.695 0.005 1 635 2893 90 LEU HD1 H 0.790 0.010 1 636 2893 90 LEU HD2 H 0.790 0.010 1 637 2893 90 LEU HG H 1.571 0.002 1 638 2893 90 LEU CA C 56.644 0.002 1 639 2893 90 LEU CB C 43.462 0.200 1 640 2893 90 LEU N N 124.528 0.042 1 stop_ save_