data_34085 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bamb_5917 Acyl-Carrier Protein ; _BMRB_accession_number 34085 _BMRB_flat_file_name bmr34085.str _Entry_type original _Submission_date 2017-01-09 _Accession_date 2017-01-09 _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 Gallo A. . . 2 Kosol S. . . 3 Griffiths D. . . 4 Masschelein J. . . 5 Alkhalaf L. . . 6 Smith H. . . 7 Valentic T. . . 8 Tsai S. . . 9 Challis G. . . 10 Lewandowski J. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 507 "13C chemical shifts" 396 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-12 update BMRB 'update entry citation' 2018-07-26 original author 'original release' stop_ _Original_release_date 2017-01-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for chain release from the enacyloxin polyketide synthase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31548674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kosol Simone . . 2 Gallo Angelo . . 3 Griffiths Daniel . . 4 Valentic Timothy R. . 5 Masschelein Joleen . . 6 Jenner Matthew . . 7 'de Los Santos' Emmanuel . . 8 Manzi Lucio . . 9 Sydor Paulina K. . 10 Rea Dean . . 11 Zhou Shanshan . . 12 Fulop Vilmos . . 13 Oldham Neil J. . 14 Tsai Shiou-Chuan C. . 15 Challis Gregory L. . 16 Lewandowski Jozef R. . stop_ _Journal_abbreviation 'Nat. Chem.' _Journal_name_full 'Nature chemistry' _Journal_volume 11 _Journal_issue 10 _Journal_ISSN 1755-4349 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 913 _Page_last 923 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Phosphopantetheine-binding protein' _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 'Phosphopantetheine-binding protein' _Molecular_mass 11323.716 _Mol_thiol_state 'all free' _Details ; Stretch of the full protein sequence from residues 215 to 315 GIDPFT TEV cleavage site ; ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GIDPFTGAAAGVSAAGIEPD LTAIWQALFALPAVGRHQDF FALGGDSQLGLRMLAQLRER HGVDLPLRCLYEAPTVARLA ETIVRLAAPAPSGDQDDASE YEEGVIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 ILE 3 -3 ASP 4 -2 PRO 5 -1 PHE 6 0 THR 7 1 GLY 8 2 ALA 9 3 ALA 10 4 ALA 11 5 GLY 12 6 VAL 13 7 SER 14 8 ALA 15 9 ALA 16 10 GLY 17 11 ILE 18 12 GLU 19 13 PRO 20 14 ASP 21 15 LEU 22 16 THR 23 17 ALA 24 18 ILE 25 19 TRP 26 20 GLN 27 21 ALA 28 22 LEU 29 23 PHE 30 24 ALA 31 25 LEU 32 26 PRO 33 27 ALA 34 28 VAL 35 29 GLY 36 30 ARG 37 31 HIS 38 32 GLN 39 33 ASP 40 34 PHE 41 35 PHE 42 36 ALA 43 37 LEU 44 38 GLY 45 39 GLY 46 40 ASP 47 41 SER 48 42 GLN 49 43 LEU 50 44 GLY 51 45 LEU 52 46 ARG 53 47 MET 54 48 LEU 55 49 ALA 56 50 GLN 57 51 LEU 58 52 ARG 59 53 GLU 60 54 ARG 61 55 HIS 62 56 GLY 63 57 VAL 64 58 ASP 65 59 LEU 66 60 PRO 67 61 LEU 68 62 ARG 69 63 CYS 70 64 LEU 71 65 TYR 72 66 GLU 73 67 ALA 74 68 PRO 75 69 THR 76 70 VAL 77 71 ALA 78 72 ARG 79 73 LEU 80 74 ALA 81 75 GLU 82 76 THR 83 77 ILE 84 78 VAL 85 79 ARG 86 80 LEU 87 81 ALA 88 82 ALA 89 83 PRO 90 84 ALA 91 85 PRO 92 86 SER 93 87 GLY 94 88 ASP 95 89 GLN 96 90 ASP 97 91 ASP 98 92 ALA 99 93 SER 100 94 GLU 101 95 TYR 102 96 GLU 103 97 GLU 104 98 GLY 105 99 VAL 106 100 ILE 107 101 ARG 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 _ATCC_number _Gene_mnemonic $entity_1 b-proteobacteria 339670 Bacteria . Burkholderia ambifaria BAA-244 Bamb_5917 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . pET151/D-TOPO . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 15N] 15N_PCP17, 50 mM potassium phosphate, 200 mM sodium chloride, 1 % DSS, 90 % H2O, 10 % D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' D2O 10 % 'natural abundance' DSS 1 % 'natural abundance' H2O 90 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.3 mM [U-13C; U-15N] 13C,15N_PCP17, 50 mM potassium phosphate, 200 mM sodium chloride, 1 % DSS, 90 % H2O, 10 % D2O, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-13C; U-15N]' D2O 10 % 'natural abundance' DSS 1 % 'natural abundance' H2O 90 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ATNOS/CANDID _Version UNIO loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version 3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 3.5pl6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700 _Details 'cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 250 . mM pH 6.50 0.05 pH pressure 1 . atm temperature 288 . 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 protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(CO)CACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 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 7 7 GLY H H 8.067 . 1 2 7 7 GLY HA2 H 3.913 . 2 3 7 7 GLY HA3 H 3.851 . 2 4 7 7 GLY C C 173.714 . 1 5 7 7 GLY CA C 45.480 . 1 6 7 7 GLY N N 110.713 . 1 7 8 8 ALA H H 8.193 . 1 8 8 8 ALA HA H 4.285 . 1 9 8 8 ALA HB H 1.345 . 1 10 8 8 ALA C C 177.365 . 1 11 8 8 ALA CA C 52.714 . 1 12 8 8 ALA CB C 19.273 . 1 13 8 8 ALA N N 123.662 . 1 14 9 9 ALA H H 8.402 . 1 15 9 9 ALA HA H 4.272 . 1 16 9 9 ALA HB H 1.365 . 1 17 9 9 ALA C C 177.497 . 1 18 9 9 ALA CA C 52.665 . 1 19 9 9 ALA CB C 19.389 . 1 20 9 9 ALA N N 123.073 . 1 21 10 10 ALA H H 8.258 . 1 22 10 10 ALA HA H 4.264 . 1 23 10 10 ALA HB H 1.360 . 1 24 10 10 ALA C C 178.179 . 1 25 10 10 ALA CA C 52.723 . 1 26 10 10 ALA CB C 19.221 . 1 27 10 10 ALA N N 122.841 . 1 28 11 11 GLY H H 8.327 . 1 29 11 11 GLY HA2 H 3.922 . 2 30 11 11 GLY HA3 H 3.881 . 2 31 11 11 GLY C C 174.054 . 1 32 11 11 GLY CA C 45.345 . 1 33 11 11 GLY N N 108.095 . 1 34 12 12 VAL H H 8.049 . 1 35 12 12 VAL HA H 4.107 . 1 36 12 12 VAL HB H 2.006 . 1 37 12 12 VAL HG1 H 0.839 . 2 38 12 12 VAL HG2 H 0.884 . 2 39 12 12 VAL C C 175.977 . 1 40 12 12 VAL CA C 62.176 . 1 41 12 12 VAL CB C 32.954 . 1 42 12 12 VAL CG1 C 21.134 . 2 43 12 12 VAL CG2 C 20.753 . 2 44 12 12 VAL N N 119.898 . 1 45 13 13 SER H H 8.446 . 1 46 13 13 SER HA H 4.531 . 1 47 13 13 SER HB2 H 3.901 . 2 48 13 13 SER HB3 H 3.970 . 2 49 13 13 SER C C 174.726 . 1 50 13 13 SER CA C 57.979 . 1 51 13 13 SER CB C 64.590 . 1 52 13 13 SER N N 120.116 . 1 53 14 14 ALA H H 8.983 . 1 54 14 14 ALA HA H 3.929 . 1 55 14 14 ALA HB H 1.350 . 1 56 14 14 ALA C C 178.691 . 1 57 14 14 ALA CA C 54.975 . 1 58 14 14 ALA CB C 18.978 . 1 59 14 14 ALA N N 126.735 . 1 60 15 15 ALA H H 8.297 . 1 61 15 15 ALA HA H 4.035 . 1 62 15 15 ALA HB H 1.322 . 1 63 15 15 ALA C C 179.390 . 1 64 15 15 ALA CA C 53.997 . 1 65 15 15 ALA CB C 18.708 . 1 66 15 15 ALA N N 119.306 . 1 67 16 16 GLY H H 7.887 . 1 68 16 16 GLY HA2 H 3.882 . 2 69 16 16 GLY HA3 H 3.921 . 2 70 16 16 GLY C C 174.761 . 1 71 16 16 GLY CA C 45.772 . 1 72 16 16 GLY N N 104.837 . 1 73 17 17 ILE H H 7.754 . 1 74 17 17 ILE HA H 4.171 . 1 75 17 17 ILE HB H 1.744 . 1 76 17 17 ILE HG12 H 1.394 . 2 77 17 17 ILE HG13 H 1.366 . 2 78 17 17 ILE HG2 H 0.803 . 1 79 17 17 ILE HD1 H 0.633 . 1 80 17 17 ILE C C 176.623 . 1 81 17 17 ILE CA C 60.863 . 1 82 17 17 ILE CB C 39.263 . 1 83 17 17 ILE CG1 C 27.074 . 1 84 17 17 ILE CG2 C 17.690 . 1 85 17 17 ILE CD1 C 13.326 . 1 86 17 17 ILE N N 118.790 . 1 87 18 18 GLU H H 7.660 . 1 88 18 18 GLU HA H 4.196 . 1 89 18 18 GLU HB2 H 1.946 . 2 90 18 18 GLU HB3 H 1.926 . 2 91 18 18 GLU HG2 H 2.267 . 2 92 18 18 GLU HG3 H 2.261 . 2 93 18 18 GLU C C 175.699 . 1 94 18 18 GLU CA C 56.503 . 1 95 18 18 GLU CB C 30.209 . 1 96 18 18 GLU CG C 36.411 . 1 97 18 18 GLU N N 114.846 . 1 98 19 19 PRO HA H 4.428 . 1 99 19 19 PRO HB2 H 2.288 . 2 100 19 19 PRO HB3 H 2.257 . 2 101 19 19 PRO HG2 H 1.893 . 2 102 19 19 PRO HG3 H 1.912 . 2 103 19 19 PRO HD2 H 3.799 . 2 104 19 19 PRO HD3 H 3.808 . 2 105 19 19 PRO C C 177.145 . 1 106 19 19 PRO CA C 63.354 . 1 107 19 19 PRO CB C 32.096 . 1 108 19 19 PRO CG C 27.059 . 1 109 19 19 PRO CD C 50.925 . 1 110 20 20 ASP H H 8.619 . 1 111 20 20 ASP HA H 4.189 . 1 112 20 20 ASP HB2 H 2.530 . 2 113 20 20 ASP HB3 H 2.805 . 2 114 20 20 ASP C C 177.497 . 1 115 20 20 ASP CA C 56.050 . 1 116 20 20 ASP CB C 41.499 . 1 117 20 20 ASP N N 127.077 . 1 118 21 21 LEU H H 7.804 . 1 119 21 21 LEU HA H 3.947 . 1 120 21 21 LEU HB2 H 1.490 . 2 121 21 21 LEU HB3 H 1.506 . 2 122 21 21 LEU HG H 0.666 . 1 123 21 21 LEU HD1 H 0.539 . 2 124 21 21 LEU HD2 H 0.541 . 2 125 21 21 LEU C C 177.849 . 1 126 21 21 LEU CA C 55.161 . 1 127 21 21 LEU CB C 42.299 . 1 128 21 21 LEU CG C 26.091 . 1 129 21 21 LEU CD1 C 22.304 . 2 130 21 21 LEU CD2 C 22.493 . 2 131 21 21 LEU N N 121.080 . 1 132 22 22 THR H H 8.583 . 1 133 22 22 THR HA H 4.225 . 1 134 22 22 THR HB H 4.881 . 1 135 22 22 THR HG2 H 1.187 . 1 136 22 22 THR C C 175.685 . 1 137 22 22 THR CA C 70.166 . 1 138 22 22 THR CB C 68.405 . 1 139 22 22 THR CG2 C 21.705 . 1 140 22 22 THR N N 115.603 . 1 141 23 23 ALA H H 7.790 . 1 142 23 23 ALA HA H 4.151 . 1 143 23 23 ALA HB H 1.569 . 1 144 23 23 ALA C C 181.418 . 1 145 23 23 ALA CA C 55.944 . 1 146 23 23 ALA CB C 18.275 . 1 147 23 23 ALA N N 122.169 . 1 148 24 24 ILE H H 7.748 . 1 149 24 24 ILE HA H 3.912 . 1 150 24 24 ILE HB H 2.260 . 1 151 24 24 ILE HG12 H 1.563 . 2 152 24 24 ILE HG13 H 1.575 . 2 153 24 24 ILE HG2 H 1.189 . 1 154 24 24 ILE HD1 H 0.959 . 1 155 24 24 ILE C C 178.698 . 1 156 24 24 ILE CA C 65.668 . 1 157 24 24 ILE CB C 38.964 . 1 158 24 24 ILE CG1 C 27.121 . 1 159 24 24 ILE CG2 C 18.681 . 1 160 24 24 ILE CD1 C 13.797 . 1 161 24 24 ILE N N 118.751 . 1 162 25 25 TRP H H 9.166 . 1 163 25 25 TRP HA H 4.375 . 1 164 25 25 TRP HB2 H 3.439 . 2 165 25 25 TRP HB3 H 3.243 . 2 166 25 25 TRP HE1 H 8.820 . 1 167 25 25 TRP C C 178.029 . 1 168 25 25 TRP CA C 62.441 . 1 169 25 25 TRP CB C 28.781 . 1 170 25 25 TRP N N 122.133 . 1 171 25 25 TRP NE1 N 120.909 . 1 172 26 26 GLN H H 9.232 . 1 173 26 26 GLN HA H 3.888 . 1 174 26 26 GLN HB2 H 2.208 . 2 175 26 26 GLN HB3 H 2.254 . 2 176 26 26 GLN HG2 H 2.457 . 2 177 26 26 GLN HG3 H 2.471 . 2 178 26 26 GLN HE21 H 6.844 . 2 179 26 26 GLN HE22 H 7.129 . 2 180 26 26 GLN C C 178.179 . 1 181 26 26 GLN CA C 60.269 . 1 182 26 26 GLN CB C 28.988 . 1 183 26 26 GLN CG C 34.524 . 1 184 26 26 GLN N N 118.397 . 1 185 26 26 GLN NE2 N 109.445 . 1 186 27 27 ALA H H 7.417 . 1 187 27 27 ALA HA H 4.257 . 1 188 27 27 ALA HB H 1.540 . 1 189 27 27 ALA C C 180.416 . 1 190 27 27 ALA CA C 54.626 . 1 191 27 27 ALA CB C 18.372 . 1 192 27 27 ALA N N 118.880 . 1 193 28 28 LEU H H 8.134 . 1 194 28 28 LEU HA H 3.895 . 1 195 28 28 LEU HB2 H 1.461 . 2 196 28 28 LEU HB3 H 1.120 . 2 197 28 28 LEU HG H 1.524 . 1 198 28 28 LEU HD1 H 0.601 . 2 199 28 28 LEU HD2 H 0.433 . 2 200 28 28 LEU C C 178.382 . 1 201 28 28 LEU CA C 57.872 . 1 202 28 28 LEU CB C 42.780 . 1 203 28 28 LEU CG C 27.358 . 1 204 28 28 LEU CD1 C 25.211 . 2 205 28 28 LEU CD2 C 24.983 . 2 206 28 28 LEU N N 119.625 . 1 207 29 29 PHE H H 7.923 . 1 208 29 29 PHE HA H 4.395 . 1 209 29 29 PHE HB2 H 3.273 . 2 210 29 29 PHE HB3 H 2.494 . 2 211 29 29 PHE C C 174.225 . 1 212 29 29 PHE CA C 58.717 . 1 213 29 29 PHE CB C 40.315 . 1 214 29 29 PHE N N 113.301 . 1 215 30 30 ALA H H 7.838 . 1 216 30 30 ALA HA H 4.047 . 1 217 30 30 ALA HB H 1.399 . 1 218 30 30 ALA C C 176.118 . 1 219 30 30 ALA CA C 53.289 . 1 220 30 30 ALA CB C 16.497 . 1 221 30 30 ALA N N 123.233 . 1 222 31 31 LEU H H 8.026 . 1 223 31 31 LEU HA H 5.010 . 1 224 31 31 LEU HB2 H 1.524 . 2 225 31 31 LEU HB3 H 1.496 . 2 226 31 31 LEU HG H 1.603 . 1 227 31 31 LEU HD1 H 0.984 . 2 228 31 31 LEU HD2 H 0.874 . 2 229 31 31 LEU C C 176.453 . 1 230 31 31 LEU CA C 51.244 . 1 231 31 31 LEU CB C 42.153 . 1 232 31 31 LEU CG C 26.860 . 1 233 31 31 LEU CD1 C 23.061 . 2 234 31 31 LEU CD2 C 25.671 . 2 235 31 31 LEU N N 118.050 . 1 236 32 32 PRO HA H 4.326 . 1 237 32 32 PRO HB2 H 1.621 . 2 238 32 32 PRO HB3 H 1.608 . 2 239 32 32 PRO HG2 H 2.135 . 2 240 32 32 PRO HG3 H 2.119 . 2 241 32 32 PRO HD2 H 3.853 . 2 242 32 32 PRO HD3 H 3.823 . 2 243 32 32 PRO C C 176.120 . 1 244 32 32 PRO CA C 63.454 . 1 245 32 32 PRO CB C 32.095 . 1 246 32 32 PRO CG C 28.951 . 1 247 32 32 PRO CD C 50.962 . 1 248 33 33 ALA H H 7.112 . 1 249 33 33 ALA HA H 4.500 . 1 250 33 33 ALA HB H 1.208 . 1 251 33 33 ALA C C 175.773 . 1 252 33 33 ALA CA C 51.390 . 1 253 33 33 ALA CB C 21.498 . 1 254 33 33 ALA N N 117.162 . 1 255 34 34 VAL H H 8.252 . 1 256 34 34 VAL HA H 4.164 . 1 257 34 34 VAL HB H 1.885 . 1 258 34 34 VAL HG1 H 0.960 . 2 259 34 34 VAL HG2 H 1.213 . 2 260 34 34 VAL C C 175.431 . 1 261 34 34 VAL CA C 61.241 . 1 262 34 34 VAL CB C 35.671 . 1 263 34 34 VAL CG1 C 22.881 . 2 264 34 34 VAL CG2 C 21.512 . 2 265 34 34 VAL N N 122.003 . 1 266 35 35 GLY H H 9.442 . 1 267 35 35 GLY HA2 H 4.144 . 2 268 35 35 GLY HA3 H 3.895 . 2 269 35 35 GLY C C 175.944 . 1 270 35 35 GLY CA C 45.161 . 1 271 35 35 GLY N N 117.106 . 1 272 36 36 ARG H H 8.563 . 1 273 36 36 ARG HA H 3.870 . 1 274 36 36 ARG HB2 H 1.514 . 2 275 36 36 ARG HB3 H 1.640 . 2 276 36 36 ARG HG2 H 1.816 . 2 277 36 36 ARG HG3 H 1.525 . 2 278 36 36 ARG HD2 H 3.155 . 2 279 36 36 ARG HD3 H 3.126 . 2 280 36 36 ARG C C 173.666 . 1 281 36 36 ARG CA C 58.076 . 1 282 36 36 ARG CB C 32.070 . 1 283 36 36 ARG CG C 27.107 . 1 284 36 36 ARG CD C 43.508 . 1 285 36 36 ARG N N 121.740 . 1 286 37 37 HIS H H 8.277 . 1 287 37 37 HIS HA H 5.122 . 1 288 37 37 HIS HB2 H 3.336 . 2 289 37 37 HIS HB3 H 2.834 . 2 290 37 37 HIS C C 176.278 . 1 291 37 37 HIS CA C 54.787 . 1 292 37 37 HIS CB C 31.145 . 1 293 37 37 HIS N N 113.397 . 1 294 38 38 GLN H H 7.400 . 1 295 38 38 GLN HA H 4.282 . 1 296 38 38 GLN HB2 H 2.273 . 2 297 38 38 GLN HB3 H 2.248 . 2 298 38 38 GLN HG2 H 2.275 . 2 299 38 38 GLN HG3 H 2.144 . 2 300 38 38 GLN C C 174.856 . 1 301 38 38 GLN CA C 57.420 . 1 302 38 38 GLN CB C 31.765 . 1 303 38 38 GLN CG C 36.455 . 1 304 38 38 GLN N N 120.086 . 1 305 39 39 ASP H H 8.745 . 1 306 39 39 ASP HA H 4.877 . 1 307 39 39 ASP HB2 H 2.836 . 2 308 39 39 ASP HB3 H 2.551 . 2 309 39 39 ASP C C 175.763 . 1 310 39 39 ASP CA C 54.409 . 1 311 39 39 ASP CB C 44.501 . 1 312 39 39 ASP N N 126.206 . 1 313 40 40 PHE H H 9.733 . 1 314 40 40 PHE HA H 4.897 . 1 315 40 40 PHE HB2 H 2.824 . 2 316 40 40 PHE HB3 H 2.887 . 2 317 40 40 PHE C C 175.427 . 1 318 40 40 PHE CA C 61.873 . 1 319 40 40 PHE CB C 41.895 . 1 320 40 40 PHE N N 125.940 . 1 321 41 41 PHE H H 8.290 . 1 322 41 41 PHE HA H 4.181 . 1 323 41 41 PHE HB2 H 3.264 . 2 324 41 41 PHE HB3 H 2.884 . 2 325 41 41 PHE C C 180.490 . 1 326 41 41 PHE CA C 60.320 . 1 327 41 41 PHE CB C 39.842 . 1 328 41 41 PHE N N 116.781 . 1 329 42 42 ALA H H 9.196 . 1 330 42 42 ALA HA H 4.178 . 1 331 42 42 ALA HB H 1.596 . 1 332 42 42 ALA C C 180.593 . 1 333 42 42 ALA CA C 55.442 . 1 334 42 42 ALA CB C 18.328 . 1 335 42 42 ALA N N 129.022 . 1 336 43 43 LEU H H 7.769 . 1 337 43 43 LEU HA H 3.792 . 1 338 43 43 LEU HB2 H 1.476 . 2 339 43 43 LEU HB3 H 1.585 . 2 340 43 43 LEU HG H 1.459 . 1 341 43 43 LEU HD1 H 0.943 . 2 342 43 43 LEU HD2 H 0.498 . 2 343 43 43 LEU C C 175.948 . 1 344 43 43 LEU CA C 55.831 . 1 345 43 43 LEU CB C 42.549 . 1 346 43 43 LEU CG C 27.415 . 1 347 43 43 LEU CD1 C 26.164 . 2 348 43 43 LEU CD2 C 20.974 . 2 349 43 43 LEU N N 116.960 . 1 350 44 44 GLY H H 7.527 . 1 351 44 44 GLY HA2 H 4.341 . 2 352 44 44 GLY HA3 H 3.641 . 2 353 44 44 GLY C C 175.077 . 1 354 44 44 GLY CA C 44.285 . 1 355 44 44 GLY N N 103.697 . 1 356 45 45 GLY H H 8.188 . 1 357 45 45 GLY HA2 H 3.582 . 2 358 45 45 GLY HA3 H 3.563 . 2 359 45 45 GLY C C 169.934 . 1 360 45 45 GLY CA C 46.461 . 1 361 45 45 GLY N N 109.603 . 1 362 46 46 ASP H H 6.995 . 1 363 46 46 ASP HA H 5.092 . 1 364 46 46 ASP HB2 H 2.865 . 2 365 46 46 ASP HB3 H 3.523 . 2 366 46 46 ASP C C 176.758 . 1 367 46 46 ASP CA C 52.462 . 1 368 46 46 ASP CB C 42.617 . 1 369 46 46 ASP N N 118.086 . 1 370 47 47 SER H H 9.127 . 1 371 47 47 SER HA H 4.899 . 1 372 47 47 SER HB2 H 4.193 . 2 373 47 47 SER HB3 H 4.112 . 2 374 47 47 SER C C 175.453 . 1 375 47 47 SER CA C 62.944 . 1 376 47 47 SER CB C 62.415 . 1 377 47 47 SER N N 115.321 . 1 378 48 48 GLN H H 7.960 . 1 379 48 48 GLN HA H 4.070 . 1 380 48 48 GLN HB2 H 2.132 . 2 381 48 48 GLN HB3 H 2.236 . 2 382 48 48 GLN HG2 H 2.459 . 2 383 48 48 GLN HG3 H 2.384 . 2 384 48 48 GLN C C 179.498 . 1 385 48 48 GLN CA C 59.510 . 1 386 48 48 GLN CB C 28.433 . 1 387 48 48 GLN CG C 34.589 . 1 388 48 48 GLN N N 120.912 . 1 389 49 49 LEU H H 9.064 . 1 390 49 49 LEU HA H 4.023 . 1 391 49 49 LEU HB2 H 1.708 . 2 392 49 49 LEU HB3 H 1.487 . 2 393 49 49 LEU HG H 1.570 . 1 394 49 49 LEU HD1 H 0.778 . 2 395 49 49 LEU HD2 H 0.269 . 2 396 49 49 LEU C C 179.724 . 1 397 49 49 LEU CA C 58.323 . 1 398 49 49 LEU CB C 42.680 . 1 399 49 49 LEU CG C 27.163 . 1 400 49 49 LEU CD1 C 24.620 . 2 401 49 49 LEU CD2 C 25.467 . 2 402 49 49 LEU N N 123.543 . 1 403 50 50 GLY H H 9.053 . 1 404 50 50 GLY HA2 H 3.177 . 2 405 50 50 GLY HA3 H 3.143 . 2 406 50 50 GLY C C 174.746 . 1 407 50 50 GLY CA C 48.319 . 1 408 50 50 GLY N N 107.893 . 1 409 51 51 LEU H H 8.480 . 1 410 51 51 LEU HA H 3.709 . 1 411 51 51 LEU HB2 H 1.647 . 2 412 51 51 LEU HB3 H 1.647 . 2 413 51 51 LEU HG H 1.567 . 1 414 51 51 LEU HD1 H 0.896 . 2 415 51 51 LEU HD2 H 0.844 . 2 416 51 51 LEU C C 178.700 . 1 417 51 51 LEU CA C 60.197 . 1 418 51 51 LEU CB C 42.606 . 1 419 51 51 LEU CG C 27.366 . 1 420 51 51 LEU CD1 C 27.211 . 2 421 51 51 LEU CD2 C 26.500 . 2 422 51 51 LEU N N 119.160 . 1 423 52 52 ARG H H 8.698 . 1 424 52 52 ARG HA H 4.203 . 1 425 52 52 ARG HB2 H 1.953 . 2 426 52 52 ARG HB3 H 1.924 . 2 427 52 52 ARG HG2 H 1.604 . 2 428 52 52 ARG HG3 H 1.563 . 2 429 52 52 ARG HD2 H 3.154 . 2 430 52 52 ARG HD3 H 3.113 . 2 431 52 52 ARG C C 177.674 . 1 432 52 52 ARG CA C 56.894 . 1 433 52 52 ARG CB C 30.279 . 1 434 52 52 ARG CG C 27.250 . 1 435 52 52 ARG CD C 43.378 . 1 436 52 52 ARG N N 115.649 . 1 437 54 54 LEU HA H 3.917 . 1 438 54 54 LEU HB2 H 1.504 . 2 439 54 54 LEU HB3 H 1.527 . 2 440 54 54 LEU HG H 1.107 . 1 441 54 54 LEU HD1 H 0.853 . 2 442 54 54 LEU HD2 H 0.786 . 2 443 54 54 LEU C C 176.974 . 1 444 54 54 LEU CA C 58.552 . 1 445 54 54 LEU CB C 42.132 . 1 446 54 54 LEU CG C 27.287 . 1 447 54 54 LEU CD1 C 24.850 . 2 448 54 54 LEU CD2 C 24.170 . 2 449 55 55 ALA H H 7.380 . 1 450 55 55 ALA HA H 4.251 . 1 451 55 55 ALA HB H 1.551 . 1 452 55 55 ALA C C 175.776 . 1 453 55 55 ALA CA C 57.760 . 1 454 55 55 ALA CB C 18.166 . 1 455 55 55 ALA N N 118.862 . 1 456 56 56 GLN H H 8.007 . 1 457 56 56 GLN HA H 4.087 . 1 458 56 56 GLN HB2 H 1.933 . 2 459 56 56 GLN HB3 H 1.691 . 2 460 56 56 GLN HG2 H 2.384 . 2 461 56 56 GLN HG3 H 2.366 . 2 462 56 56 GLN C C 179.560 . 1 463 56 56 GLN CA C 60.209 . 1 464 56 56 GLN CB C 29.540 . 1 465 56 56 GLN CG C 34.590 . 1 466 56 56 GLN N N 119.738 . 1 467 57 57 LEU H H 9.068 . 1 468 57 57 LEU HA H 4.074 . 1 469 57 57 LEU HB2 H 1.929 . 2 470 57 57 LEU HB3 H 1.542 . 2 471 57 57 LEU HG H 1.596 . 1 472 57 57 LEU HD1 H 0.773 . 2 473 57 57 LEU HD2 H 0.273 . 2 474 57 57 LEU C C 180.421 . 1 475 57 57 LEU CA C 58.793 . 1 476 57 57 LEU CB C 42.534 . 1 477 57 57 LEU CG C 27.009 . 1 478 57 57 LEU CD1 C 24.716 . 2 479 57 57 LEU CD2 C 25.244 . 2 480 57 57 LEU N N 123.409 . 1 481 58 58 ARG H H 7.820 . 1 482 58 58 ARG HA H 4.085 . 1 483 58 58 ARG HB2 H 1.901 . 2 484 58 58 ARG HB3 H 1.963 . 2 485 58 58 ARG HG2 H 0.947 . 2 486 58 58 ARG HG3 H 1.551 . 2 487 58 58 ARG HD2 H 3.133 . 2 488 58 58 ARG HD3 H 3.143 . 2 489 58 58 ARG C C 178.524 . 1 490 58 58 ARG CA C 59.162 . 1 491 58 58 ARG CB C 30.248 . 1 492 58 58 ARG CG C 27.091 . 1 493 58 58 ARG CD C 43.601 . 1 494 58 58 ARG N N 120.974 . 1 495 59 59 GLU H H 8.570 . 1 496 59 59 GLU HA H 3.867 . 1 497 59 59 GLU HB2 H 1.846 . 2 498 59 59 GLU HB3 H 1.943 . 2 499 59 59 GLU HG2 H 2.229 . 2 500 59 59 GLU HG3 H 2.241 . 2 501 59 59 GLU C C 178.195 . 1 502 59 59 GLU CA C 59.022 . 1 503 59 59 GLU CB C 30.848 . 1 504 59 59 GLU CG C 36.080 . 1 505 59 59 GLU N N 121.236 . 1 506 60 60 ARG H H 8.341 . 1 507 60 60 ARG HA H 4.052 . 1 508 60 60 ARG HB2 H 2.045 . 2 509 60 60 ARG HB3 H 2.110 . 2 510 60 60 ARG HG2 H 1.563 . 2 511 60 60 ARG HG3 H 1.602 . 2 512 60 60 ARG HD2 H 3.002 . 2 513 60 60 ARG HD3 H 3.018 . 2 514 60 60 ARG C C 177.660 . 1 515 60 60 ARG CA C 58.292 . 1 516 60 60 ARG CB C 29.978 . 1 517 60 60 ARG CG C 27.250 . 1 518 60 60 ARG CD C 41.562 . 1 519 60 60 ARG N N 114.593 . 1 520 61 61 HIS H H 7.792 . 1 521 61 61 HIS HA H 4.898 . 1 522 61 61 HIS HB2 H 3.200 . 2 523 61 61 HIS HB3 H 2.893 . 2 524 61 61 HIS C C 175.962 . 1 525 61 61 HIS CA C 55.997 . 1 526 61 61 HIS CB C 31.490 . 1 527 61 61 HIS N N 112.431 . 1 528 62 62 GLY H H 7.984 . 1 529 62 62 GLY HA2 H 4.057 . 2 530 62 62 GLY HA3 H 3.888 . 2 531 62 62 GLY C C 173.542 . 1 532 62 62 GLY CA C 47.099 . 1 533 62 62 GLY N N 109.208 . 1 534 63 63 VAL H H 6.647 . 1 535 63 63 VAL HA H 4.059 . 1 536 63 63 VAL HB H 1.680 . 1 537 63 63 VAL HG1 H 0.825 . 2 538 63 63 VAL HG2 H 0.856 . 2 539 63 63 VAL C C 173.570 . 1 540 63 63 VAL CA C 61.476 . 1 541 63 63 VAL CB C 33.774 . 1 542 63 63 VAL CG1 C 21.115 . 2 543 63 63 VAL CG2 C 20.868 . 2 544 63 63 VAL N N 118.368 . 1 545 64 64 ASP H H 8.928 . 1 546 64 64 ASP HA H 4.698 . 1 547 64 64 ASP HB2 H 2.899 . 2 548 64 64 ASP HB3 H 2.252 . 2 549 64 64 ASP C C 174.063 . 1 550 64 64 ASP CA C 52.871 . 1 551 64 64 ASP CB C 42.203 . 1 552 64 64 ASP N N 129.077 . 1 553 65 65 LEU H H 8.754 . 1 554 65 65 LEU HA H 4.720 . 1 555 65 65 LEU HB2 H 1.692 . 2 556 65 65 LEU HB3 H 1.692 . 2 557 65 65 LEU HG H 1.453 . 1 558 65 65 LEU HD1 H 0.788 . 2 559 65 65 LEU HD2 H 0.804 . 2 560 65 65 LEU C C 174.232 . 1 561 65 65 LEU CA C 57.518 . 1 562 65 65 LEU CB C 42.449 . 1 563 65 65 LEU CG C 31.378 . 1 564 65 65 LEU CD1 C 26.440 . 2 565 65 65 LEU CD2 C 26.370 . 2 566 65 65 LEU N N 125.028 . 1 567 66 66 PRO HA H 4.565 . 1 568 66 66 PRO HB2 H 2.272 . 2 569 66 66 PRO HB3 H 2.130 . 2 570 66 66 PRO HG2 H 2.053 . 2 571 66 66 PRO HG3 H 2.002 . 2 572 66 66 PRO HD2 H 3.616 . 2 573 66 66 PRO HD3 H 3.795 . 2 574 66 66 PRO C C 177.251 . 1 575 66 66 PRO CA C 61.423 . 1 576 66 66 PRO CB C 32.435 . 1 577 66 66 PRO CG C 27.628 . 1 578 66 66 PRO CD C 50.230 . 1 579 67 67 LEU H H 8.460 . 1 580 67 67 LEU HA H 4.045 . 1 581 67 67 LEU HB2 H 1.505 . 2 582 67 67 LEU HB3 H 1.527 . 2 583 67 67 LEU HG H 1.463 . 1 584 67 67 LEU HD1 H 0.832 . 2 585 67 67 LEU HD2 H 0.899 . 2 586 67 67 LEU C C 178.762 . 1 587 67 67 LEU CA C 58.434 . 1 588 67 67 LEU CB C 41.648 . 1 589 67 67 LEU CG C 27.345 . 1 590 67 67 LEU CD1 C 21.484 . 2 591 67 67 LEU CD2 C 23.336 . 2 592 67 67 LEU N N 121.866 . 1 593 68 68 ARG H H 8.625 . 1 594 68 68 ARG HA H 4.169 . 1 595 68 68 ARG HB2 H 1.766 . 2 596 68 68 ARG HB3 H 1.646 . 2 597 68 68 ARG HG2 H 1.571 . 2 598 68 68 ARG HG3 H 1.606 . 2 599 68 68 ARG HD2 H 3.191 . 2 600 68 68 ARG HD3 H 3.231 . 2 601 68 68 ARG C C 176.644 . 1 602 68 68 ARG CA C 60.973 . 1 603 68 68 ARG CB C 31.827 . 1 604 68 68 ARG CG C 27.250 . 1 605 68 68 ARG CD C 43.619 . 1 606 68 68 ARG N N 115.716 . 1 607 69 69 CYS H H 7.904 . 1 608 69 69 CYS HA H 4.111 . 1 609 69 69 CYS HB2 H 2.913 . 2 610 69 69 CYS HB3 H 2.718 . 2 611 69 69 CYS C C 178.350 . 1 612 69 69 CYS CA C 63.505 . 1 613 69 69 CYS CB C 27.895 . 1 614 69 69 CYS N N 115.280 . 1 615 70 70 LEU H H 7.590 . 1 616 70 70 LEU HA H 4.135 . 1 617 70 70 LEU HB2 H 1.001 . 2 618 70 70 LEU HB3 H 1.028 . 2 619 70 70 LEU HG H 1.019 . 1 620 70 70 LEU HD1 H 0.392 . 2 621 70 70 LEU HD2 H -0.291 . 2 622 70 70 LEU C C 176.973 . 1 623 70 70 LEU CA C 57.422 . 1 624 70 70 LEU CB C 43.349 . 1 625 70 70 LEU CG C 26.505 . 1 626 70 70 LEU CD1 C 22.751 . 2 627 70 70 LEU CD2 C 26.003 . 2 628 70 70 LEU N N 119.430 . 1 629 71 71 TYR H H 7.092 . 1 630 71 71 TYR HA H 4.159 . 1 631 71 71 TYR HB2 H 2.899 . 2 632 71 71 TYR HB3 H 2.995 . 2 633 71 71 TYR C C 178.889 . 1 634 71 71 TYR CA C 61.578 . 1 635 71 71 TYR CB C 38.913 . 1 636 71 71 TYR N N 114.368 . 1 637 72 72 GLU H H 7.727 . 1 638 72 72 GLU HA H 4.124 . 1 639 72 72 GLU HB2 H 2.116 . 2 640 72 72 GLU HB3 H 1.926 . 2 641 72 72 GLU HG2 H 2.296 . 2 642 72 72 GLU HG3 H 2.290 . 2 643 72 72 GLU C C 175.791 . 1 644 72 72 GLU CA C 57.106 . 1 645 72 72 GLU CB C 30.066 . 1 646 72 72 GLU CG C 36.294 . 1 647 72 72 GLU N N 115.187 . 1 648 73 73 ALA H H 7.525 . 1 649 73 73 ALA HA H 4.626 . 1 650 73 73 ALA HB H 1.199 . 1 651 73 73 ALA C C 172.000 . 1 652 73 73 ALA CA C 50.403 . 1 653 73 73 ALA CB C 18.955 . 1 654 73 73 ALA N N 123.657 . 1 655 74 74 PRO HA H 4.880 . 1 656 74 74 PRO HB2 H 2.238 . 2 657 74 74 PRO HB3 H 2.278 . 2 658 74 74 PRO HG2 H 1.920 . 2 659 74 74 PRO HG3 H 1.993 . 2 660 74 74 PRO HD2 H 3.849 . 2 661 74 74 PRO HD3 H 3.747 . 2 662 74 74 PRO C C 176.283 . 1 663 74 74 PRO CA C 64.699 . 1 664 74 74 PRO CB C 29.413 . 1 665 74 74 PRO CG C 27.002 . 1 666 74 74 PRO CD C 50.795 . 1 667 75 75 THR H H 7.490 . 1 668 75 75 THR HA H 5.223 . 1 669 75 75 THR HB H 4.941 . 1 670 75 75 THR HG2 H 1.066 . 1 671 75 75 THR C C 173.541 . 1 672 75 75 THR CA C 58.885 . 1 673 75 75 THR CB C 72.072 . 1 674 75 75 THR CG2 C 22.137 . 1 675 75 75 THR N N 109.086 . 1 676 76 76 VAL H H 9.863 . 1 677 76 76 VAL HA H 2.759 . 1 678 76 76 VAL HB H 1.470 . 1 679 76 76 VAL HG1 H 0.494 . 2 680 76 76 VAL HG2 H -0.400 . 2 681 76 76 VAL C C 177.642 . 1 682 76 76 VAL CA C 67.695 . 1 683 76 76 VAL CB C 31.614 . 1 684 76 76 VAL CG1 C 20.858 . 2 685 76 76 VAL CG2 C 21.466 . 2 686 76 76 VAL N N 125.007 . 1 687 77 77 ALA H H 8.668 . 1 688 77 77 ALA HA H 3.829 . 1 689 77 77 ALA HB H 1.120 . 1 690 77 77 ALA C C 181.623 . 1 691 77 77 ALA CA C 55.761 . 1 692 77 77 ALA CB C 18.598 . 1 693 77 77 ALA N N 118.558 . 1 694 78 78 ARG H H 8.066 . 1 695 78 78 ARG HA H 4.100 . 1 696 78 78 ARG HB2 H 1.940 . 2 697 78 78 ARG HB3 H 2.008 . 2 698 78 78 ARG HG2 H 1.516 . 2 699 78 78 ARG HG3 H 1.535 . 2 700 78 78 ARG HD2 H 3.152 . 2 701 78 78 ARG HD3 H 3.192 . 2 702 78 78 ARG C C 179.378 . 1 703 78 78 ARG CA C 61.435 . 1 704 78 78 ARG CB C 30.038 . 1 705 78 78 ARG CG C 27.250 . 1 706 78 78 ARG CD C 43.942 . 1 707 78 78 ARG N N 116.205 . 1 708 79 79 LEU H H 9.616 . 1 709 79 79 LEU HA H 4.071 . 1 710 79 79 LEU HB2 H 1.611 . 2 711 79 79 LEU HB3 H 1.644 . 2 712 79 79 LEU HG H 1.881 . 1 713 79 79 LEU HD1 H 0.892 . 2 714 79 79 LEU HD2 H 0.804 . 2 715 79 79 LEU C C 178.903 . 1 716 79 79 LEU CA C 58.268 . 1 717 79 79 LEU CB C 41.709 . 1 718 79 79 LEU CG C 26.860 . 1 719 79 79 LEU CD1 C 23.930 . 2 720 79 79 LEU CD2 C 21.918 . 2 721 79 79 LEU N N 126.772 . 1 722 80 80 ALA H H 8.608 . 1 723 80 80 ALA HA H 3.817 . 1 724 80 80 ALA HB H 1.410 . 1 725 80 80 ALA C C 178.827 . 1 726 80 80 ALA CA C 55.473 . 1 727 80 80 ALA CB C 19.266 . 1 728 80 80 ALA N N 120.544 . 1 729 81 81 GLU H H 7.133 . 1 730 81 81 GLU HA H 3.928 . 1 731 81 81 GLU HB2 H 2.113 . 2 732 81 81 GLU HB3 H 2.083 . 2 733 81 81 GLU HG2 H 2.223 . 2 734 81 81 GLU HG3 H 2.203 . 2 735 81 81 GLU C C 178.884 . 1 736 81 81 GLU CA C 59.500 . 1 737 81 81 GLU CB C 29.656 . 1 738 81 81 GLU CG C 36.398 . 1 739 81 81 GLU N N 115.585 . 1 740 82 82 THR H H 7.899 . 1 741 82 82 THR HA H 3.840 . 1 742 82 82 THR HB H 4.503 . 1 743 82 82 THR HG2 H 1.229 . 1 744 82 82 THR C C 175.447 . 1 745 82 82 THR CA C 67.079 . 1 746 82 82 THR CB C 68.924 . 1 747 82 82 THR CG2 C 21.505 . 1 748 82 82 THR N N 117.929 . 1 749 83 83 ILE H H 8.109 . 1 750 83 83 ILE HA H 3.888 . 1 751 83 83 ILE HB H 2.051 . 1 752 83 83 ILE HG12 H 1.656 . 2 753 83 83 ILE HG13 H 1.518 . 2 754 83 83 ILE HG2 H 1.124 . 1 755 83 83 ILE HD1 H 1.195 . 1 756 83 83 ILE C C 177.794 . 1 757 83 83 ILE CA C 64.451 . 1 758 83 83 ILE CB C 36.447 . 1 759 83 83 ILE CG1 C 27.265 . 1 760 83 83 ILE CG2 C 18.914 . 1 761 83 83 ILE CD1 C 18.270 . 1 762 83 83 ILE N N 121.307 . 1 763 84 84 VAL H H 7.924 . 1 764 84 84 VAL HA H 3.606 . 1 765 84 84 VAL HB H 2.113 . 1 766 84 84 VAL HG1 H 0.968 . 2 767 84 84 VAL HG2 H 0.928 . 2 768 84 84 VAL C C 178.360 . 1 769 84 84 VAL CA C 65.690 . 1 770 84 84 VAL CB C 32.045 . 1 771 84 84 VAL CG1 C 22.909 . 2 772 84 84 VAL CG2 C 21.465 . 2 773 84 84 VAL N N 118.038 . 1 774 85 85 ARG H H 7.873 . 1 775 85 85 ARG HA H 4.097 . 1 776 85 85 ARG HB2 H 1.924 . 2 777 85 85 ARG HB3 H 1.924 . 2 778 85 85 ARG HG2 H 1.824 . 2 779 85 85 ARG HG3 H 1.854 . 2 780 85 85 ARG HD2 H 3.202 . 2 781 85 85 ARG HD3 H 3.192 . 2 782 85 85 ARG C C 178.540 . 1 783 85 85 ARG CA C 59.253 . 1 784 85 85 ARG CB C 30.150 . 1 785 85 85 ARG CG C 27.129 . 1 786 85 85 ARG CD C 43.505 . 1 787 85 85 ARG N N 119.615 . 1 788 86 86 LEU H H 7.967 . 1 789 86 86 LEU HA H 4.209 . 1 790 86 86 LEU HB2 H 1.743 . 2 791 86 86 LEU HB3 H 1.938 . 2 792 86 86 LEU HG H 1.580 . 1 793 86 86 LEU HD1 H 0.819 . 2 794 86 86 LEU HD2 H 0.774 . 2 795 86 86 LEU C C 177.830 . 1 796 86 86 LEU CA C 56.483 . 1 797 86 86 LEU CB C 39.032 . 1 798 86 86 LEU CG C 27.641 . 1 799 86 86 LEU CD1 C 26.397 . 2 800 86 86 LEU CD2 C 24.552 . 2 801 86 86 LEU N N 118.439 . 1 802 87 87 ALA H H 7.730 . 1 803 87 87 ALA HA H 4.277 . 1 804 87 87 ALA HB H 1.416 . 1 805 87 87 ALA C C 176.980 . 1 806 87 87 ALA CA C 52.667 . 1 807 87 87 ALA CB C 19.260 . 1 808 87 87 ALA N N 121.635 . 1 809 88 88 ALA H H 7.770 . 1 810 88 88 ALA HA H 4.556 . 1 811 88 88 ALA HB H 1.348 . 1 812 88 88 ALA C C 175.079 . 1 813 88 88 ALA CA C 50.806 . 1 814 88 88 ALA CB C 18.394 . 1 815 88 88 ALA N N 123.696 . 1 816 89 89 PRO HA H 4.431 . 1 817 89 89 PRO HB2 H 1.891 . 2 818 89 89 PRO HB3 H 1.861 . 2 819 89 89 PRO HG2 H 2.005 . 2 820 89 89 PRO HG3 H 1.990 . 2 821 89 89 PRO HD2 H 3.799 . 2 822 89 89 PRO HD3 H 3.608 . 2 823 89 89 PRO C C 176.462 . 1 824 89 89 PRO CA C 62.951 . 1 825 89 89 PRO CB C 31.847 . 1 826 89 89 PRO CG C 27.397 . 1 827 89 89 PRO CD C 50.694 . 1 828 90 90 ALA H H 8.544 . 1 829 90 90 ALA HA H 4.559 . 1 830 90 90 ALA HB H 1.378 . 1 831 90 90 ALA C C 175.597 . 1 832 90 90 ALA CA C 50.575 . 1 833 90 90 ALA CB C 18.812 . 1 834 90 90 ALA N N 125.926 . 1 835 91 91 PRO HA H 4.427 . 1 836 91 91 PRO HB2 H 1.879 . 2 837 91 91 PRO HB3 H 2.271 . 2 838 91 91 PRO HG2 H 2.001 . 2 839 91 91 PRO HG3 H 2.047 . 2 840 91 91 PRO HD2 H 3.615 . 2 841 91 91 PRO HD3 H 3.784 . 2 842 91 91 PRO C C 176.974 . 1 843 91 91 PRO CA C 62.754 . 1 844 91 91 PRO CB C 32.097 . 1 845 91 91 PRO CG C 27.274 . 1 846 91 91 PRO CD C 50.593 . 1 847 92 92 SER H H 8.600 . 1 848 92 92 SER HA H 4.426 . 1 849 92 92 SER HB2 H 3.895 . 2 850 92 92 SER HB3 H 3.914 . 2 851 92 92 SER C C 175.327 . 1 852 92 92 SER CA C 58.631 . 1 853 92 92 SER CB C 64.280 . 1 854 92 92 SER N N 116.735 . 1 855 93 93 GLY H H 8.530 . 1 856 93 93 GLY HA2 H 3.967 . 2 857 93 93 GLY HA3 H 3.994 . 2 858 93 93 GLY C C 173.897 . 1 859 93 93 GLY CA C 45.512 . 1 860 93 93 GLY N N 110.977 . 1 861 94 94 ASP H H 8.279 . 1 862 94 94 ASP HA H 4.548 . 1 863 94 94 ASP HB2 H 2.696 . 2 864 94 94 ASP HB3 H 2.617 . 2 865 94 94 ASP C C 175.771 . 1 866 94 94 ASP CA C 54.573 . 1 867 94 94 ASP CB C 41.269 . 1 868 94 94 ASP N N 122.061 . 1 869 95 95 GLN H H 8.463 . 1 870 95 95 GLN HA H 4.305 . 1 871 95 95 GLN HB2 H 1.957 . 2 872 95 95 GLN HB3 H 2.119 . 2 873 95 95 GLN HG2 H 2.338 . 2 874 95 95 GLN HG3 H 2.313 . 2 875 95 95 GLN HE21 H 6.562 . 2 876 95 95 GLN HE22 H 7.327 . 2 877 95 95 GLN C C 175.509 . 1 878 95 95 GLN CA C 55.722 . 1 879 95 95 GLN CB C 29.331 . 1 880 95 95 GLN CG C 33.948 . 1 881 95 95 GLN N N 120.265 . 1 882 95 95 GLN NE2 N 108.786 . 1 883 96 96 ASP H H 8.364 . 1 884 96 96 ASP HA H 4.872 . 1 885 96 96 ASP HB2 H 2.676 . 2 886 96 96 ASP HB3 H 2.595 . 2 887 96 96 ASP C C 176.286 . 1 888 96 96 ASP CA C 54.544 . 1 889 96 96 ASP CB C 41.368 . 1 890 96 96 ASP N N 120.407 . 1 891 97 97 ASP H H 8.373 . 1 892 97 97 ASP HA H 4.562 . 1 893 97 97 ASP HB2 H 2.681 . 2 894 97 97 ASP HB3 H 2.583 . 2 895 97 97 ASP C C 176.128 . 1 896 97 97 ASP CA C 54.559 . 1 897 97 97 ASP CB C 41.406 . 1 898 97 97 ASP N N 121.152 . 1 899 98 98 ALA H H 8.351 . 1 900 98 98 ALA HA H 4.275 . 1 901 98 98 ALA HB H 1.355 . 1 902 98 98 ALA C C 178.020 . 1 903 98 98 ALA CA C 52.731 . 1 904 98 98 ALA CB C 19.199 . 1 905 98 98 ALA N N 124.781 . 1 906 99 99 SER H H 8.360 . 1 907 99 99 SER HA H 4.332 . 1 908 99 99 SER HB2 H 3.804 . 2 909 99 99 SER HB3 H 3.840 . 2 910 99 99 SER C C 174.737 . 1 911 99 99 SER CA C 59.205 . 1 912 99 99 SER CB C 64.086 . 1 913 99 99 SER N N 115.307 . 1 914 100 100 GLU H H 8.407 . 1 915 100 100 GLU HA H 4.199 . 1 916 100 100 GLU HB2 H 1.836 . 2 917 100 100 GLU HB3 H 1.925 . 2 918 100 100 GLU HG2 H 2.080 . 2 919 100 100 GLU HG3 H 2.148 . 2 920 100 100 GLU C C 176.126 . 1 921 100 100 GLU CA C 56.475 . 1 922 100 100 GLU CB C 30.791 . 1 923 100 100 GLU CG C 36.417 . 1 924 100 100 GLU N N 122.316 . 1 925 101 101 TYR H H 8.160 . 1 926 101 101 TYR HA H 4.517 . 1 927 101 101 TYR HB2 H 2.897 . 2 928 101 101 TYR HB3 H 2.993 . 2 929 101 101 TYR C C 175.604 . 1 930 101 101 TYR CA C 57.943 . 1 931 101 101 TYR CB C 39.082 . 1 932 101 101 TYR N N 120.721 . 1 933 102 102 GLU H H 8.262 . 1 934 102 102 GLU HA H 4.203 . 1 935 102 102 GLU HB2 H 1.938 . 2 936 102 102 GLU HB3 H 1.854 . 2 937 102 102 GLU HG2 H 2.181 . 2 938 102 102 GLU HG3 H 2.200 . 2 939 102 102 GLU C C 175.951 . 1 940 102 102 GLU CA C 56.449 . 1 941 102 102 GLU CB C 30.519 . 1 942 102 102 GLU CG C 36.467 . 1 943 102 102 GLU N N 123.573 . 1 944 103 103 GLU H H 8.526 . 1 945 103 103 GLU HA H 4.130 . 1 946 103 103 GLU HB2 H 1.951 . 2 947 103 103 GLU HB3 H 2.006 . 2 948 103 103 GLU HG2 H 2.260 . 2 949 103 103 GLU HG3 H 2.277 . 2 950 103 103 GLU C C 177.152 . 1 951 103 103 GLU CA C 57.318 . 1 952 103 103 GLU CB C 30.223 . 1 953 103 103 GLU CG C 36.427 . 1 954 103 103 GLU N N 122.867 . 1 955 104 104 GLY H H 8.577 . 1 956 104 104 GLY HA2 H 3.919 . 2 957 104 104 GLY HA3 H 3.886 . 2 958 104 104 GLY C C 173.876 . 1 959 104 104 GLY CA C 45.433 . 1 960 104 104 GLY N N 110.376 . 1 961 105 105 VAL H H 7.824 . 1 962 105 105 VAL HA H 4.046 . 1 963 105 105 VAL HB H 1.919 . 1 964 105 105 VAL HG1 H 0.841 . 2 965 105 105 VAL HG2 H 0.843 . 2 966 105 105 VAL C C 175.777 . 1 967 105 105 VAL CA C 62.631 . 1 968 105 105 VAL CB C 32.023 . 1 969 105 105 VAL CG1 C 21.138 . 2 970 105 105 VAL CG2 C 21.138 . 2 971 105 105 VAL N N 119.904 . 1 972 106 106 ILE H H 8.409 . 1 973 106 106 ILE HA H 4.047 . 1 974 106 106 ILE HB H 1.798 . 1 975 106 106 ILE HG12 H 1.137 . 2 976 106 106 ILE HG13 H 1.154 . 2 977 106 106 ILE HG2 H 0.860 . 1 978 106 106 ILE HD1 H 0.794 . 1 979 106 106 ILE C C 175.248 . 1 980 106 106 ILE CA C 62.055 . 1 981 106 106 ILE CB C 38.294 . 1 982 106 106 ILE CG1 C 27.574 . 1 983 106 106 ILE CG2 C 17.647 . 1 984 106 106 ILE CD1 C 12.716 . 1 985 106 106 ILE N N 126.700 . 1 986 107 107 ARG H H 8.118 . 1 987 107 107 ARG HA H 4.136 . 1 988 107 107 ARG HB2 H 1.774 . 2 989 107 107 ARG HB3 H 1.642 . 2 990 107 107 ARG HG2 H 1.567 . 2 991 107 107 ARG HG3 H 1.510 . 2 992 107 107 ARG HD2 H 3.209 . 2 993 107 107 ARG HD3 H 3.178 . 2 994 107 107 ARG C C 180.817 . 1 995 107 107 ARG CA C 58.299 . 1 996 107 107 ARG CB C 31.713 . 1 997 107 107 ARG CG C 27.250 . 1 998 107 107 ARG CD C 43.679 . 1 999 107 107 ARG N N 131.766 . 1 stop_ save_