data_34451 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MacpD, a acyl carrier protein, from Pseudomonas fluorescens involved in Mupirocin biosynthesis. ; _BMRB_accession_number 34451 _BMRB_flat_file_name bmr34451.str _Entry_type original _Submission_date 2019-11-15 _Accession_date 2019-11-15 _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 Williams C. . . 2 Crump M. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 584 "13C chemical shifts" 445 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-13 original BMRB . stop_ _Original_release_date 2020-02-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Priming Cassette Generates Hydroxylated Acyl Starter Units in Mupirocin and Thiomarinol Biosynthesis. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31977176 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walker P. D. . 2 Rowe M. T. . 3 Winter A. J. . 4 Weir A. N.M. . 5 Akter N. . . 6 Wang L. . . 7 Race P. R. . 8 Williams C. . . 9 Song Z. . . 10 Simpson T. J. . 11 Willis C. L. . 12 Crump M. P. . stop_ _Journal_abbreviation 'Acs Chem. Biol.' _Journal_volume . _Journal_issue . _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MacpD _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 14936.705 _Mol_thiol_state 'not present' _Details 'Residues 1-33 are vector derived Cysteine 80 has been mutated to a alanine for structural studies' ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; MHHHHHHGKPIPNPLLGLDS TENLYFQGIDPFTLNHQVMD QVFDQVEHQIAQVLGAKGGP LVAVEIDSRFSDLGLSSLDL ATLISNLEAVYGTDPFADAV AITSIVTVADLARAYAQQGV PGPSPDPLDAQLRDLRQL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -31 MET 2 -30 HIS 3 -29 HIS 4 -28 HIS 5 -27 HIS 6 -26 HIS 7 -25 HIS 8 -24 GLY 9 -23 LYS 10 -22 PRO 11 -21 ILE 12 -20 PRO 13 -19 ASN 14 -18 PRO 15 -17 LEU 16 -16 LEU 17 -15 GLY 18 -14 LEU 19 -13 ASP 20 -12 SER 21 -11 THR 22 -10 GLU 23 -9 ASN 24 -8 LEU 25 -7 TYR 26 -6 PHE 27 -5 GLN 28 -4 GLY 29 -3 ILE 30 -2 ASP 31 -1 PRO 32 0 PHE 33 1 THR 34 2 LEU 35 3 ASN 36 4 HIS 37 5 GLN 38 6 VAL 39 7 MET 40 8 ASP 41 9 GLN 42 10 VAL 43 11 PHE 44 12 ASP 45 13 GLN 46 14 VAL 47 15 GLU 48 16 HIS 49 17 GLN 50 18 ILE 51 19 ALA 52 20 GLN 53 21 VAL 54 22 LEU 55 23 GLY 56 24 ALA 57 25 LYS 58 26 GLY 59 27 GLY 60 28 PRO 61 29 LEU 62 30 VAL 63 31 ALA 64 32 VAL 65 33 GLU 66 34 ILE 67 35 ASP 68 36 SER 69 37 ARG 70 38 PHE 71 39 SER 72 40 ASP 73 41 LEU 74 42 GLY 75 43 LEU 76 44 SER 77 45 SER 78 46 LEU 79 47 ASP 80 48 LEU 81 49 ALA 82 50 THR 83 51 LEU 84 52 ILE 85 53 SER 86 54 ASN 87 55 LEU 88 56 GLU 89 57 ALA 90 58 VAL 91 59 TYR 92 60 GLY 93 61 THR 94 62 ASP 95 63 PRO 96 64 PHE 97 65 ALA 98 66 ASP 99 67 ALA 100 68 VAL 101 69 ALA 102 70 ILE 103 71 THR 104 72 SER 105 73 ILE 106 74 VAL 107 75 THR 108 76 VAL 109 77 ALA 110 78 ASP 111 79 LEU 112 80 ALA 113 81 ARG 114 82 ALA 115 83 TYR 116 84 ALA 117 85 GLN 118 86 GLN 119 87 GLY 120 88 VAL 121 89 PRO 122 90 GLY 123 91 PRO 124 92 SER 125 93 PRO 126 94 ASP 127 95 PRO 128 96 LEU 129 97 ASP 130 98 ALA 131 99 GLN 132 100 LEU 133 101 ARG 134 102 ASP 135 103 LEU 136 104 ARG 137 105 GLN 138 106 LEU 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 'Pseudomonas fluorescens' 294 Bacteria . Pseudomonas fluorescens macpD stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pET151/D-TOPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 15N] MacpD, acyl carrier protein, 0.1 mM sodium azide, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' 'sodium azide' 0.1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] MacpD, acyl carrier protein, 50 mM sodium phosphate, 0.1 mM sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium azide' 0.1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM MacpD, acyl carrier protein, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'sodium phosphate' 50 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 refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version 4 loop_ _Vendor _Address _Electronic_address varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_6 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model vnmrs _Field_strength 600 _Details cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details '1.7mm micro-cryoprobe' 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_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 50 0.2 mM pH 6.7 0.1 pH pressure 1 . atm temperature 293 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 na indirect . . . 0.251449530 DSS H 1 'methyl carbons' ppm 0 internal direct . . . 1 DSS N 15 'methyl carbons' ppm 0 na 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D HNCO' '3D HNCA' '3D C(CO)NH' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 $sample_3 $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 -3 29 ILE HA H 4.146 0.006 1 2 -3 29 ILE HB H 1.745 0.005 1 3 -3 29 ILE HG12 H 1.396 0.019 2 4 -3 29 ILE HG13 H 1.109 0.01 2 5 -3 29 ILE HG2 H 0.841 0.012 1 6 -3 29 ILE HD1 H 0.798 0.014 1 7 -3 29 ILE C C 175.614 0 1 8 -3 29 ILE CA C 60.707 0.09 1 9 -3 29 ILE CB C 38.764 0.088 1 10 -3 29 ILE CG1 C 26.959 0.113 1 11 -3 29 ILE CG2 C 17.358 0.018 1 12 -3 29 ILE CD1 C 12.804 0.023 1 13 -2 30 ASP H H 8.477 0.008 1 14 -2 30 ASP HA H 4.832 0.002 1 15 -2 30 ASP HB2 H 2.581 0.001 2 16 -2 30 ASP HB3 H 2.742 0.003 2 17 -2 30 ASP C C 174.991 0 1 18 -2 30 ASP CA C 52.062 0 1 19 -2 30 ASP CB C 41.331 0 1 20 -2 30 ASP N N 126.601 0.134 1 21 -1 31 PRO HA H 4.247 0.007 1 22 -1 31 PRO HB2 H 2.135 0.006 2 23 -1 31 PRO HB3 H 1.639 0.005 2 24 -1 31 PRO HG2 H 1.711 0 2 25 -1 31 PRO HG3 H 1.868 0 2 26 -1 31 PRO HD2 H 3.789 0 1 27 -1 31 PRO HD3 H 3.789 0 1 28 -1 31 PRO C C 177.166 0 1 29 -1 31 PRO CA C 63.56 0.1 1 30 -1 31 PRO CB C 31.88 0.077 1 31 -1 31 PRO CG C 26.99 0 1 32 -1 31 PRO CD C 50.682 0 1 33 0 32 PHE H H 8.25 0.012 1 34 0 32 PHE HA H 4.531 0.015 1 35 0 32 PHE HB2 H 3.152 0.003 2 36 0 32 PHE HB3 H 3.072 0.007 2 37 0 32 PHE HD1 H 7.255 0.007 1 38 0 32 PHE HD2 H 7.255 0.007 1 39 0 32 PHE HE1 H 7.252 0 1 40 0 32 PHE HE2 H 7.252 0 1 41 0 32 PHE C C 176.448 0.004 1 42 0 32 PHE CA C 58.45 0.14 1 43 0 32 PHE CB C 38.609 0.121 1 44 0 32 PHE N N 118.527 0.099 1 45 1 33 THR H H 7.834 0.003 1 46 1 33 THR HA H 4.189 0.003 1 47 1 33 THR HB H 4.164 0.001 1 48 1 33 THR HG2 H 1.165 0.003 1 49 1 33 THR C C 174.547 0.014 1 50 1 33 THR CA C 62.555 0.15 1 51 1 33 THR CB C 69.483 0.1 1 52 1 33 THR CG2 C 21.475 0.038 1 53 1 33 THR N N 114.488 0.044 1 54 2 34 LEU H H 7.946 0.006 1 55 2 34 LEU HA H 4.217 0.007 1 56 2 34 LEU HB2 H 1.539 0.005 2 57 2 34 LEU HB3 H 1.545 0 2 58 2 34 LEU HD1 H 0.808 0 2 59 2 34 LEU HD2 H 0.877 0 2 60 2 34 LEU C C 176.82 0.005 1 61 2 34 LEU CA C 55.511 0.044 1 62 2 34 LEU CB C 42.317 0.068 1 63 2 34 LEU CD1 C 24.614 0.058 2 64 2 34 LEU CD2 C 23.733 0 2 65 2 34 LEU N N 123.489 0.047 1 66 3 35 ASN H H 8.258 0.012 1 67 3 35 ASN HA H 4.608 0.004 1 68 3 35 ASN HB2 H 2.781 0.002 2 69 3 35 ASN HB3 H 2.741 0.002 2 70 3 35 ASN HD21 H 6.94 0.003 1 71 3 35 ASN HD22 H 7.605 0.003 1 72 3 35 ASN C C 175.679 0 1 73 3 35 ASN CA C 53.451 0 1 74 3 35 ASN CB C 38.485 0.127 1 75 3 35 ASN N N 119.061 0.084 1 76 3 35 ASN ND2 N 112.613 0.021 1 77 4 36 HIS H H 8.282 0 1 78 4 36 HIS HA H 4.396 0.005 1 79 4 36 HIS HB2 H 3.195 0.009 2 80 4 36 HIS HB3 H 3.13 0 2 81 4 36 HIS HD2 H 7.144 0.002 1 82 4 36 HIS C C 175.399 0 1 83 4 36 HIS CA C 57.443 0.004 1 84 4 36 HIS CB C 28.998 0.037 1 85 4 36 HIS CD2 C 119.462 0 1 86 5 37 GLN H H 8.311 0.025 1 87 5 37 GLN HA H 4.23 0.004 1 88 5 37 GLN HB2 H 2.252 0 2 89 5 37 GLN HB3 H 2.116 0 2 90 5 37 GLN HG2 H 2.323 0.001 1 91 5 37 GLN HG3 H 2.323 0.001 1 92 5 37 GLN HE21 H 7.511 0 1 93 5 37 GLN HE22 H 6.804 0 1 94 5 37 GLN C C 177.596 0.009 1 95 5 37 GLN CA C 57.964 0.039 1 96 5 37 GLN CB C 28.727 0.037 1 97 5 37 GLN CG C 33.867 0.116 1 98 5 37 GLN N N 120.17 0.155 1 99 6 38 VAL H H 7.944 0.003 1 100 6 38 VAL HA H 3.927 0.003 1 101 6 38 VAL HB H 2.068 0 1 102 6 38 VAL HG1 H 0.98 0 2 103 6 38 VAL HG2 H 0.847 0 2 104 6 38 VAL CA C 64.701 0.03 1 105 6 38 VAL CB C 32.085 0.092 1 106 6 38 VAL CG1 C 21.559 0 2 107 6 38 VAL CG2 C 20.158 0 2 108 6 38 VAL N N 119.667 0.048 1 109 7 39 MET H H 8.15 0.022 1 110 7 39 MET HA H 4.138 0.012 1 111 7 39 MET HB2 H 1.97 0 2 112 7 39 MET HB3 H 2.038 0 2 113 7 39 MET HG2 H 2.456 0.006 1 114 7 39 MET HG3 H 2.456 0.006 1 115 7 39 MET HE H 1.916 0.001 1 116 7 39 MET C C 177.455 0 1 117 7 39 MET CA C 57.548 0.054 1 118 7 39 MET CB C 31.968 0 1 119 7 39 MET CG C 32.105 0.125 1 120 7 39 MET CE C 16.771 0.009 1 121 7 39 MET N N 120.139 0.079 1 122 8 40 ASP H H 8.246 0.008 1 123 8 40 ASP HA H 4.219 0 1 124 8 40 ASP HB2 H 2.761 0.009 2 125 8 40 ASP HB3 H 2.77 0 2 126 8 40 ASP C C 178.34 0.004 1 127 8 40 ASP CA C 57.333 0.14 1 128 8 40 ASP CB C 40.196 0.101 1 129 8 40 ASP N N 119.197 0.087 1 130 9 41 GLN H H 7.867 0.012 1 131 9 41 GLN HA H 4.22 0.002 1 132 9 41 GLN HB2 H 2.254 0 1 133 9 41 GLN HB3 H 2.254 0 1 134 9 41 GLN HG2 H 2.558 0.005 2 135 9 41 GLN HG3 H 2.469 0.002 2 136 9 41 GLN HE21 H 7.507 0 1 137 9 41 GLN HE22 H 6.843 0.006 1 138 9 41 GLN C C 178.891 0 1 139 9 41 GLN CA C 58.734 0.036 1 140 9 41 GLN CB C 28.471 0.075 1 141 9 41 GLN CG C 33.95 0.058 1 142 9 41 GLN N N 119.267 0.104 1 143 9 41 GLN NE2 N 111.458 0.001 1 144 10 42 VAL H H 8.211 0.006 1 145 10 42 VAL HA H 4.114 0.005 1 146 10 42 VAL HB H 2.083 0.001 1 147 10 42 VAL HG1 H 0.876 0.002 2 148 10 42 VAL HG2 H 0.995 0.007 2 149 10 42 VAL C C 178.575 0 1 150 10 42 VAL CA C 65.278 0.136 1 151 10 42 VAL CB C 31.635 0.178 1 152 10 42 VAL CG1 C 21.772 0.014 2 153 10 42 VAL CG2 C 22.061 0 2 154 10 42 VAL N N 121.337 0.077 1 155 11 43 PHE H H 8.844 0.004 1 156 11 43 PHE HA H 3.944 0.008 1 157 11 43 PHE HB2 H 3.103 0.014 2 158 11 43 PHE HB3 H 3.2 0.013 2 159 11 43 PHE HD1 H 7.121 0.004 1 160 11 43 PHE HD2 H 7.121 0.004 1 161 11 43 PHE HE1 H 7.092 0 1 162 11 43 PHE HE2 H 7.092 0 1 163 11 43 PHE C C 176.642 0 1 164 11 43 PHE CA C 62.357 0.012 1 165 11 43 PHE CB C 38.347 0.085 1 166 11 43 PHE N N 120.175 0.042 1 167 12 44 ASP H H 7.912 0.002 1 168 12 44 ASP HA H 4.248 0.008 1 169 12 44 ASP HB2 H 2.687 0.001 2 170 12 44 ASP HB3 H 2.818 0.001 2 171 12 44 ASP C C 179.019 0 1 172 12 44 ASP CA C 57.574 0.103 1 173 12 44 ASP CB C 40.968 0.067 1 174 12 44 ASP N N 117.692 0.047 1 175 13 45 GLN H H 7.762 0.014 1 176 13 45 GLN HA H 4.104 0.003 1 177 13 45 GLN HB2 H 2.366 0.005 2 178 13 45 GLN HB3 H 2.358 0 2 179 13 45 GLN HG2 H 2.526 0.002 2 180 13 45 GLN HG3 H 2.186 0.001 2 181 13 45 GLN HE21 H 6.702 0.006 1 182 13 45 GLN HE22 H 7.386 0.004 1 183 13 45 GLN C C 178.84 0 1 184 13 45 GLN CA C 58.566 0.128 1 185 13 45 GLN CB C 28.831 0.116 1 186 13 45 GLN CG C 34.041 0.073 1 187 13 45 GLN N N 119.755 0.083 1 188 13 45 GLN NE2 N 109.861 0.013 1 189 14 46 VAL H H 8.955 0.007 1 190 14 46 VAL HA H 3.449 0.006 1 191 14 46 VAL HB H 2.174 0.003 1 192 14 46 VAL HG1 H 1.012 0.009 2 193 14 46 VAL HG2 H 0.874 0 2 194 14 46 VAL C C 177.612 0 1 195 14 46 VAL CA C 67.553 0.136 1 196 14 46 VAL CB C 31.403 0.116 1 197 14 46 VAL CG1 C 22.572 0.043 2 198 14 46 VAL CG2 C 22.51 0 2 199 14 46 VAL N N 120.669 0.048 1 200 15 47 GLU H H 9.001 0.007 1 201 15 47 GLU HA H 3.582 0.013 1 202 15 47 GLU HB2 H 1.922 0 2 203 15 47 GLU HB3 H 1.554 0.003 2 204 15 47 GLU HG2 H 2.202 0.001 2 205 15 47 GLU HG3 H 1.962 0.006 2 206 15 47 GLU C C 178.492 0 1 207 15 47 GLU CA C 60.84 0.113 1 208 15 47 GLU CB C 28.146 0.095 1 209 15 47 GLU CG C 35.306 0.035 1 210 15 47 GLU N N 120.185 0.065 1 211 16 48 HIS H H 7.928 0.013 1 212 16 48 HIS HA H 4.304 0.004 1 213 16 48 HIS HB2 H 3.3 0.011 2 214 16 48 HIS HB3 H 3.296 0.01 2 215 16 48 HIS HD2 H 7.079 0 1 216 16 48 HIS C C 177.836 0 1 217 16 48 HIS CA C 59.193 0.176 1 218 16 48 HIS CB C 28.398 0.077 1 219 16 48 HIS CD2 C 119.294 0 1 220 16 48 HIS N N 117.373 0.059 1 221 17 49 GLN H H 8.322 0.02 1 222 17 49 GLN HA H 3.947 0.011 1 223 17 49 GLN HB2 H 2.01 0.011 2 224 17 49 GLN HB3 H 2.188 0.018 2 225 17 49 GLN HG2 H 2.793 0.004 2 226 17 49 GLN HG3 H 2.112 0.001 2 227 17 49 GLN HE21 H 6.742 0.011 1 228 17 49 GLN HE22 H 7.671 0.007 1 229 17 49 GLN C C 179.061 0.005 1 230 17 49 GLN CA C 58.32 0.062 1 231 17 49 GLN CB C 27.213 0.104 1 232 17 49 GLN CG C 32.597 0.107 1 233 17 49 GLN N N 118.256 0.05 1 234 17 49 GLN NE2 N 110.77 0.128 1 235 18 50 ILE H H 8.747 0.008 1 236 18 50 ILE HA H 3.455 0.012 1 237 18 50 ILE HB H 1.966 0.005 1 238 18 50 ILE HG12 H 2.072 0.002 1 239 18 50 ILE HG2 H 0.868 0.006 1 240 18 50 ILE HD1 H 0.833 0.012 1 241 18 50 ILE C C 176.952 0.003 1 242 18 50 ILE CA C 66.733 0.11 1 243 18 50 ILE CB C 37.769 0.082 1 244 18 50 ILE CG1 C 30.854 0.11 1 245 18 50 ILE CG2 C 17.667 0.102 1 246 18 50 ILE CD1 C 15.868 0.106 1 247 18 50 ILE N N 121.382 0.044 1 248 19 51 ALA H H 8.064 0.01 1 249 19 51 ALA HA H 3.997 0 1 250 19 51 ALA HB H 1.477 0 1 251 19 51 ALA C C 181.05 0.013 1 252 19 51 ALA CA C 55.527 0.124 1 253 19 51 ALA CB C 18.161 0 1 254 19 51 ALA N N 121.167 0.122 1 255 20 52 GLN H H 7.651 0.005 1 256 20 52 GLN HA H 4.003 0.009 1 257 20 52 GLN HB2 H 2.103 0 1 258 20 52 GLN HB3 H 2.103 0 1 259 20 52 GLN HG2 H 2.238 0 1 260 20 52 GLN HE21 H 7.514 0.01 1 261 20 52 GLN HE22 H 6.833 0 1 262 20 52 GLN C C 178.97 0.003 1 263 20 52 GLN CA C 58.52 0.021 1 264 20 52 GLN CB C 28.461 0.031 1 265 20 52 GLN CG C 33.624 0.119 1 266 20 52 GLN N N 117.373 0.067 1 267 20 52 GLN NE2 N 111.654 0 1 268 21 53 VAL H H 7.967 0.019 1 269 21 53 VAL HA H 3.783 0 1 270 21 53 VAL HB H 2.107 0 1 271 21 53 VAL HG1 H 0.913 0 2 272 21 53 VAL HG2 H 1.012 0 2 273 21 53 VAL C C 178.579 0.002 1 274 21 53 VAL CA C 65.966 0.065 1 275 21 53 VAL CB C 32.187 0.027 1 276 21 53 VAL CG1 C 20.949 0 2 277 21 53 VAL CG2 C 22.566 0 2 278 21 53 VAL N N 120.926 0.108 1 279 22 54 LEU H H 8.488 0.01 1 280 22 54 LEU HA H 4.108 0.005 1 281 22 54 LEU HB2 H 1.721 0.001 2 282 22 54 LEU HB3 H 1.412 0 2 283 22 54 LEU HD1 H 0.817 0 2 284 22 54 LEU HD2 H 0.805 0 2 285 22 54 LEU C C 180.38 0 1 286 22 54 LEU CA C 56.797 0.063 1 287 22 54 LEU CB C 41.444 0.038 1 288 22 54 LEU CD1 C 22.519 0 2 289 22 54 LEU CD2 C 25.975 0 2 290 22 54 LEU N N 118.407 0.061 1 291 23 55 GLY H H 8.173 0.013 1 292 23 55 GLY HA2 H 3.907 0.011 2 293 23 55 GLY HA3 H 3.837 0 2 294 23 55 GLY C C 176.071 0 1 295 23 55 GLY CA C 46.932 0.119 1 296 23 55 GLY N N 108.719 0.064 1 297 24 56 ALA H H 7.739 0.004 1 298 24 56 ALA HA H 4.261 0.006 1 299 24 56 ALA HB H 1.46 0.003 1 300 24 56 ALA C C 178.722 0 1 301 24 56 ALA CA C 53.54 0.198 1 302 24 56 ALA CB C 18.26 0.178 1 303 24 56 ALA N N 122.784 0.058 1 304 25 57 LYS H H 7.577 0.003 1 305 25 57 LYS HA H 4.343 0.002 1 306 25 57 LYS HB2 H 1.887 0 2 307 25 57 LYS HB3 H 1.965 0 2 308 25 57 LYS HG2 H 1.489 0 2 309 25 57 LYS HG3 H 1.577 0 2 310 25 57 LYS HD2 H 1.691 0 2 311 25 57 LYS HD3 H 1.688 0.002 2 312 25 57 LYS HE2 H 2.957 0 1 313 25 57 LYS HE3 H 2.957 0 1 314 25 57 LYS C C 177.651 0 1 315 25 57 LYS CA C 56.662 0.069 1 316 25 57 LYS CB C 32.845 0.033 1 317 25 57 LYS CG C 24.461 0.033 1 318 25 57 LYS CD C 29.28 0.067 1 319 25 57 LYS N N 116.04 0.045 1 320 26 58 GLY H H 7.709 0.004 1 321 26 58 GLY HA2 H 3.827 0.002 2 322 26 58 GLY HA3 H 4.167 0.006 2 323 26 58 GLY C C 174.557 0 1 324 26 58 GLY CA C 45.486 0.033 1 325 26 58 GLY N N 106.733 0.031 1 326 27 59 GLY H H 8.008 0.004 1 327 27 59 GLY HA2 H 4.052 0 1 328 27 59 GLY HA3 H 4.052 0 1 329 27 59 GLY CA C 44.271 0 1 330 27 59 GLY N N 107.893 0.034 1 331 28 60 PRO HA H 4.401 0.01 1 332 28 60 PRO HB2 H 2.213 0 2 333 28 60 PRO HB3 H 1.863 0 2 334 28 60 PRO HG2 H 1.948 0 1 335 28 60 PRO HG3 H 1.948 0 1 336 28 60 PRO HD2 H 3.551 0.018 2 337 28 60 PRO HD3 H 3.615 0 2 338 28 60 PRO C C 176.819 0 1 339 28 60 PRO CA C 62.608 0.05 1 340 28 60 PRO CB C 31.983 0.095 1 341 28 60 PRO CG C 27.044 0.152 1 342 28 60 PRO CD C 49.409 0 1 343 29 61 LEU H H 8.269 0.017 1 344 29 61 LEU HA H 4.218 0.016 1 345 29 61 LEU HB2 H 1.507 0.009 2 346 29 61 LEU HB3 H 1.635 0 2 347 29 61 LEU HD1 H 0.798 0 2 348 29 61 LEU HD2 H 0.885 0 2 349 29 61 LEU C C 177.09 0 1 350 29 61 LEU CA C 55.655 0.03 1 351 29 61 LEU CB C 41.768 0.033 1 352 29 61 LEU CD1 C 23.429 0.071 2 353 29 61 LEU CD2 C 24.692 0 2 354 29 61 LEU N N 122.176 0.157 1 355 30 62 VAL H H 7.537 0.011 1 356 30 62 VAL HA H 4.227 0.012 1 357 30 62 VAL HB H 2.015 0.002 1 358 30 62 VAL HG1 H 0.783 0.002 2 359 30 62 VAL HG2 H 0.854 0 2 360 30 62 VAL C C 174.129 0.006 1 361 30 62 VAL CA C 59.859 0.128 1 362 30 62 VAL CB C 34.417 0.068 1 363 30 62 VAL CG1 C 19.336 0.055 2 364 30 62 VAL CG2 C 21.16 0 2 365 30 62 VAL N N 118.552 0.073 1 366 31 63 ALA H H 8.111 0.007 1 367 31 63 ALA HA H 4.194 0.002 1 368 31 63 ALA HB H 1.261 0.003 1 369 31 63 ALA C C 176.505 0.007 1 370 31 63 ALA CA C 51.966 0.152 1 371 31 63 ALA CB C 18.681 0.179 1 372 31 63 ALA N N 125.355 0.071 1 373 32 64 VAL H H 8.313 0.026 1 374 32 64 VAL HA H 3.841 0.007 1 375 32 64 VAL HB H 2.056 0.035 1 376 32 64 VAL HG1 H 0.95 0 2 377 32 64 VAL HG2 H 0.893 0.047 2 378 32 64 VAL C C 174.788 0 1 379 32 64 VAL CA C 62.831 0.153 1 380 32 64 VAL CB C 32.415 0.1 1 381 32 64 VAL CG1 C 21.864 0.128 1 382 32 64 VAL CG2 C 21.864 0.128 1 383 32 64 VAL N N 122.103 0.13 1 384 33 65 GLU H H 8.629 0.005 1 385 33 65 GLU HA H 4.76 0.006 1 386 33 65 GLU HB2 H 2.159 0 2 387 33 65 GLU HB3 H 1.903 0.001 2 388 33 65 GLU HG2 H 2.104 0 1 389 33 65 GLU HG3 H 2.104 0 1 390 33 65 GLU C C 177.435 0.009 1 391 33 65 GLU CA C 53.906 0.076 1 392 33 65 GLU CB C 32.441 0.123 1 393 33 65 GLU CG C 35.759 0.029 1 394 33 65 GLU N N 125.807 0.056 1 395 34 66 ILE H H 8.484 0.02 1 396 34 66 ILE HA H 3.721 0.006 1 397 34 66 ILE HB H 1.359 0.004 1 398 34 66 ILE HG12 H 1.027 0.003 2 399 34 66 ILE HG13 H 1.17 0.008 2 400 34 66 ILE HG2 H 0.661 0.014 1 401 34 66 ILE HD1 H 0.597 0.008 1 402 34 66 ILE C C 173.97 0.008 1 403 34 66 ILE CA C 63.505 0.071 1 404 34 66 ILE CB C 37.983 0.09 1 405 34 66 ILE CG1 C 28.373 0.044 1 406 34 66 ILE CG2 C 17.378 0.066 1 407 34 66 ILE CD1 C 13.505 0.075 1 408 34 66 ILE N N 119.714 0.101 1 409 35 67 ASP H H 7.546 0.006 1 410 35 67 ASP HA H 4.834 0.004 1 411 35 67 ASP HB2 H 2.66 0.002 2 412 35 67 ASP HB3 H 2.136 0 2 413 35 67 ASP C C 176.521 0 1 414 35 67 ASP CA C 52.466 0.07 1 415 35 67 ASP CB C 40.453 0.073 1 416 35 67 ASP N N 114.116 0.053 1 417 36 68 SER H H 7.76 0.002 1 418 36 68 SER HA H 4.149 0 1 419 36 68 SER HB2 H 3.69 0 2 420 36 68 SER HB3 H 3.79 0 2 421 36 68 SER C C 173.753 0 1 422 36 68 SER CA C 61.08 0.054 1 423 36 68 SER CB C 63.347 0.095 1 424 36 68 SER N N 116.975 0.037 1 425 37 69 ARG H H 9.092 0.006 1 426 37 69 ARG HA H 4.559 0.004 1 427 37 69 ARG HB2 H 1.948 0.002 2 428 37 69 ARG HB3 H 1.732 0.001 2 429 37 69 ARG HG2 H 1.492 0 2 430 37 69 ARG HG3 H 1.812 0.007 2 431 37 69 ARG HD2 H 3.183 0.002 2 432 37 69 ARG HD3 H 3.184 0 2 433 37 69 ARG C C 178.218 0 1 434 37 69 ARG CA C 55.29 0.058 1 435 37 69 ARG CB C 30.516 0.125 1 436 37 69 ARG CG C 27.911 0.114 1 437 37 69 ARG CD C 43.225 0.104 1 438 37 69 ARG N N 122.465 0.048 1 439 38 70 PHE H H 7.958 0.011 1 440 38 70 PHE HA H 4.008 0.002 1 441 38 70 PHE HB2 H 3.135 0.007 2 442 38 70 PHE HB3 H 2.95 0.002 2 443 38 70 PHE HD1 H 7.026 0.013 1 444 38 70 PHE HD2 H 7.026 0.013 1 445 38 70 PHE C C 178.172 0 1 446 38 70 PHE CA C 63.385 0.14 1 447 38 70 PHE CB C 37.746 0.11 1 448 38 70 PHE N N 123.043 0.048 1 449 39 71 SER H H 9.086 0.005 1 450 39 71 SER HA H 4.248 0.002 1 451 39 71 SER HB2 H 3.877 0.01 2 452 39 71 SER HB3 H 3.96 0.004 2 453 39 71 SER C C 177.575 0 1 454 39 71 SER CA C 61.406 0.172 1 455 39 71 SER CB C 61.661 0.03 1 456 39 71 SER N N 113.39 0.04 1 457 40 72 ASP H H 6.975 0.004 1 458 40 72 ASP HA H 4.568 0.006 1 459 40 72 ASP HB2 H 2.851 0 1 460 40 72 ASP C C 177.364 0 1 461 40 72 ASP CA C 56.438 0.046 1 462 40 72 ASP CB C 40.449 0.061 1 463 40 72 ASP N N 122.712 0.04 1 464 41 73 LEU H H 7.558 0.012 1 465 41 73 LEU HA H 4.189 0.014 1 466 41 73 LEU HB2 H 1.467 0.006 2 467 41 73 LEU HB3 H 1.978 0.003 2 468 41 73 LEU HG H 1.795 0.002 1 469 41 73 LEU HD1 H 0.819 0 2 470 41 73 LEU HD2 H 0.669 0.013 2 471 41 73 LEU C C 176.511 0.005 1 472 41 73 LEU CA C 55.39 0.036 1 473 41 73 LEU CB C 42.83 0.141 1 474 41 73 LEU CG C 25.833 0.034 1 475 41 73 LEU CD1 C 22.808 0.049 2 476 41 73 LEU CD2 C 26.048 0.127 2 477 41 73 LEU N N 117.423 0.039 1 478 42 74 GLY H H 7.535 0.006 1 479 42 74 GLY HA2 H 3.715 0.004 2 480 42 74 GLY HA3 H 4.144 0.004 2 481 42 74 GLY C C 174.496 0 1 482 42 74 GLY CA C 45.323 0.019 1 483 42 74 GLY N N 103.628 0.029 1 484 43 75 LEU H H 7.474 0.004 1 485 43 75 LEU HA H 4.769 0.008 1 486 43 75 LEU HB2 H 1.483 0 2 487 43 75 LEU HB3 H 1.655 0.01 2 488 43 75 LEU HG H 1.625 0.001 1 489 43 75 LEU HD1 H 0.737 0.004 2 490 43 75 LEU HD2 H 0.95 0.007 2 491 43 75 LEU C C 176.231 0.005 1 492 43 75 LEU CA C 55.119 0.015 1 493 43 75 LEU CB C 42.338 0.1 1 494 43 75 LEU CG C 28.711 0.01 1 495 43 75 LEU CD1 C 25.055 0.045 2 496 43 75 LEU CD2 C 26.858 0.049 2 497 43 75 LEU N N 120.017 0.052 1 498 44 76 SER H H 9.674 0.004 1 499 44 76 SER HA H 4.593 0.003 1 500 44 76 SER HB2 H 4.365 0.004 2 501 44 76 SER HB3 H 3.973 0.003 2 502 44 76 SER C C 175.245 0.003 1 503 44 76 SER CA C 56.416 0.15 1 504 44 76 SER CB C 66.108 0.125 1 505 44 76 SER N N 122.18 0.042 1 506 45 77 SER H H 9.002 0.003 1 507 45 77 SER HB2 H 3.87 0 2 508 45 77 SER HB3 H 4.007 0 2 509 45 77 SER C C 177.049 0.018 1 510 45 77 SER CB C 62.035 0.052 1 511 45 77 SER N N 115.913 0.049 1 512 46 78 LEU H H 7.777 0.011 1 513 46 78 LEU HA H 4.171 0.009 1 514 46 78 LEU HB2 H 1.536 0.007 2 515 46 78 LEU HB3 H 1.537 0.009 2 516 46 78 LEU HD1 H 0.858 0 2 517 46 78 LEU HD2 H 0.806 0 2 518 46 78 LEU C C 179.379 0.001 1 519 46 78 LEU CA C 57.67 0.064 1 520 46 78 LEU CB C 41.361 0.131 1 521 46 78 LEU CD1 C 23.918 0 1 522 46 78 LEU CD2 C 23.918 0 1 523 46 78 LEU N N 123.947 0.049 1 524 47 79 ASP H H 7.587 0.007 1 525 47 79 ASP HA H 4.266 0.003 1 526 47 79 ASP HB2 H 2.388 0.003 2 527 47 79 ASP HB3 H 2.876 0.005 2 528 47 79 ASP C C 178.468 0.003 1 529 47 79 ASP CA C 56.93 0 1 530 47 79 ASP CB C 41.071 0.097 1 531 47 79 ASP N N 121.189 0.043 1 532 48 80 LEU H H 8.21 0.005 1 533 48 80 LEU HA H 3.743 0.005 1 534 48 80 LEU HB2 H 1.523 0 2 535 48 80 LEU HB3 H 1.255 0 2 536 48 80 LEU HG H 1.257 0 1 537 48 80 LEU HD1 H 0.34 0 2 538 48 80 LEU HD2 H 0.222 0 2 539 48 80 LEU C C 177.593 0.007 1 540 48 80 LEU CA C 57.529 0.108 1 541 48 80 LEU CB C 41.072 0.179 1 542 48 80 LEU CG C 26.776 0.088 1 543 48 80 LEU CD1 C 23.08 0 2 544 48 80 LEU CD2 C 24.122 0 2 545 48 80 LEU N N 120.379 0.023 1 546 49 81 ALA H H 7.629 0.006 1 547 49 81 ALA HA H 3.953 0.005 1 548 49 81 ALA HB H 1.469 0.003 1 549 49 81 ALA C C 180.87 0.014 1 550 49 81 ALA CA C 55.277 0.129 1 551 49 81 ALA CB C 17.477 0.115 1 552 49 81 ALA N N 120.669 0.068 1 553 50 82 THR H H 7.964 0.004 1 554 50 82 THR HA H 3.847 0.004 1 555 50 82 THR HB H 4.341 0.01 1 556 50 82 THR HG2 H 1.172 0.003 1 557 50 82 THR C C 175.406 0.005 1 558 50 82 THR CA C 66.395 0.159 1 559 50 82 THR CB C 68.377 0.048 1 560 50 82 THR CG2 C 21.661 0.073 1 561 50 82 THR N N 117.607 0.041 1 562 51 83 LEU H H 8.235 0.022 1 563 51 83 LEU HA H 3.853 0.005 1 564 51 83 LEU HB2 H 1.624 0.002 2 565 51 83 LEU HB3 H 1.877 0.003 2 566 51 83 LEU HG H 1.719 0 1 567 51 83 LEU HD1 H 0.802 0.01 2 568 51 83 LEU HD2 H 0.737 0.003 2 569 51 83 LEU C C 178.092 0.004 1 570 51 83 LEU CA C 58.581 0.129 1 571 51 83 LEU CB C 41.978 0.103 1 572 51 83 LEU CG C 26.661 0 1 573 51 83 LEU CD1 C 25.535 0.079 2 574 51 83 LEU CD2 C 26.54 0.024 2 575 51 83 LEU N N 123.154 0.082 1 576 52 84 ILE H H 8.439 0.01 1 577 52 84 ILE HA H 3.756 0.005 1 578 52 84 ILE HB H 1.821 0.006 1 579 52 84 ILE HG12 H 1.567 0.001 2 580 52 84 ILE HG13 H 1.087 0.001 2 581 52 84 ILE HG2 H 1.013 0.002 1 582 52 84 ILE HD1 H 0.38 0.001 1 583 52 84 ILE C C 178.423 0 1 584 52 84 ILE CA C 65.725 0.108 1 585 52 84 ILE CB C 37.991 0.119 1 586 52 84 ILE CG1 C 30.129 0.082 1 587 52 84 ILE CG2 C 17.06 0.088 1 588 52 84 ILE CD1 C 13.358 0.026 1 589 52 84 ILE N N 118.938 0.063 1 590 53 85 SER H H 8.05 0.007 1 591 53 85 SER HA H 3.995 0.001 1 592 53 85 SER HB2 H 4.34 0.002 2 593 53 85 SER HB3 H 4.338 0 2 594 53 85 SER C C 177.821 0 1 595 53 85 SER CA C 62.378 0.024 1 596 53 85 SER CB C 61.569 0 1 597 53 85 SER N N 116.599 0.066 1 598 54 86 ASN H H 8.494 0.012 1 599 54 86 ASN HA H 4.422 0.005 1 600 54 86 ASN HB2 H 2.666 0.007 2 601 54 86 ASN HB3 H 2.96 0.007 2 602 54 86 ASN HD21 H 7.236 0.01 1 603 54 86 ASN HD22 H 6.847 0.006 1 604 54 86 ASN C C 178.828 0.006 1 605 54 86 ASN CA C 55.678 0.062 1 606 54 86 ASN CB C 37.001 0.173 1 607 54 86 ASN N N 122.12 0.05 1 608 54 86 ASN ND2 N 108.397 0.051 1 609 55 87 LEU H H 8.458 0.018 1 610 55 87 LEU HA H 3.918 0.005 1 611 55 87 LEU HB2 H 2.094 0.008 2 612 55 87 LEU HB3 H 0.908 0.009 2 613 55 87 LEU HD1 H 0.661 0.023 2 614 55 87 LEU HD2 H 0.749 0 2 615 55 87 LEU C C 178.81 0 1 616 55 87 LEU CA C 57.697 0.114 1 617 55 87 LEU CB C 40.205 0.098 1 618 55 87 LEU CD1 C 23.314 0.054 2 619 55 87 LEU CD2 C 26.935 0 2 620 55 87 LEU N N 121.801 0.116 1 621 56 88 GLU H H 8.713 0.005 1 622 56 88 GLU HA H 4.264 0.007 1 623 56 88 GLU HB2 H 2.349 0 2 624 56 88 GLU HB3 H 2.237 0 2 625 56 88 GLU HG2 H 2.241 0 1 626 56 88 GLU HG3 H 2.241 0 1 627 56 88 GLU C C 179.514 0 1 628 56 88 GLU CA C 59.642 0.028 1 629 56 88 GLU CB C 28.765 0.08 1 630 56 88 GLU CG C 35.614 0.01 1 631 56 88 GLU N N 123.267 0.048 1 632 57 89 ALA H H 7.387 0.005 1 633 57 89 ALA HA H 4.135 0.003 1 634 57 89 ALA HB H 1.49 0.005 1 635 57 89 ALA C C 179.056 0 1 636 57 89 ALA CA C 54.201 0.171 1 637 57 89 ALA CB C 17.967 0.145 1 638 57 89 ALA N N 119.957 0.052 1 639 58 90 VAL H H 7.223 0.002 1 640 58 90 VAL HA H 3.611 0.003 1 641 58 90 VAL HB H 1.629 0.002 1 642 58 90 VAL HG1 H 0.078 0.005 2 643 58 90 VAL HG2 H 0.771 0.003 2 644 58 90 VAL C C 177.615 0 1 645 58 90 VAL CA C 64.888 0.124 1 646 58 90 VAL CB C 32.511 0.124 1 647 58 90 VAL CG1 C 19.938 0.049 2 648 58 90 VAL CG2 C 21.173 0 2 649 58 90 VAL N N 116.947 0.031 1 650 59 91 TYR H H 8.287 0.004 1 651 59 91 TYR HA H 4.552 0.004 1 652 59 91 TYR HB2 H 2.728 0.003 2 653 59 91 TYR HB3 H 3.42 0.003 2 654 59 91 TYR HD1 H 6.947 0.007 1 655 59 91 TYR HD2 H 6.947 0.007 1 656 59 91 TYR HE1 H 6.463 0.002 1 657 59 91 TYR HE2 H 6.463 0.002 1 658 59 91 TYR C C 177.529 0.002 1 659 59 91 TYR CA C 59.957 0.11 1 660 59 91 TYR CB C 39.984 0.098 1 661 59 91 TYR CD1 C 132.393 0 1 662 59 91 TYR CD2 C 132.393 0 1 663 59 91 TYR CE1 C 117.244 0 1 664 59 91 TYR CE2 C 117.244 0 1 665 59 91 TYR N N 115.74 0.041 1 666 60 92 GLY H H 8.643 0.003 1 667 60 92 GLY HA2 H 4.065 0.005 2 668 60 92 GLY HA3 H 4.06 0 2 669 60 92 GLY C C 173.721 0 1 670 60 92 GLY CA C 46.377 0.028 1 671 60 92 GLY N N 109.224 0.052 1 672 61 93 THR H H 7.305 0.006 1 673 61 93 THR HA H 4.503 0.006 1 674 61 93 THR HB H 4.063 0.002 1 675 61 93 THR HG2 H 1.078 0.006 1 676 61 93 THR C C 172.29 0.007 1 677 61 93 THR CA C 60.008 0.12 1 678 61 93 THR CB C 70.232 0.136 1 679 61 93 THR CG2 C 20.71 0.033 1 680 61 93 THR N N 109.427 0.033 1 681 62 94 ASP H H 8.456 0.004 1 682 62 94 ASP HA H 5.17 0.003 1 683 62 94 ASP HB2 H 2.453 0.005 2 684 62 94 ASP HB3 H 2.823 0.006 2 685 62 94 ASP C C 174.8 0 1 686 62 94 ASP CA C 50.865 0.102 1 687 62 94 ASP CB C 41.484 0 1 688 62 94 ASP N N 120.537 0.054 1 689 63 95 PRO HA H 4.079 0.003 1 690 63 95 PRO HB2 H 0.585 0.037 2 691 63 95 PRO HB3 H 1.639 0.006 2 692 63 95 PRO HG2 H 0.38 0.002 2 693 63 95 PRO HG3 H 0.681 0.001 2 694 63 95 PRO HD2 H 3.496 0.011 2 695 63 95 PRO HD3 H 3.473 0.014 2 696 63 95 PRO C C 175.834 0 1 697 63 95 PRO CA C 63.448 0.16 1 698 63 95 PRO CB C 31.591 0.105 1 699 63 95 PRO CG C 25.57 0.106 1 700 63 95 PRO CD C 50.603 0.053 1 701 64 96 PHE H H 7.749 0.011 1 702 64 96 PHE HA H 4.779 0.002 1 703 64 96 PHE HB2 H 2.946 0.004 2 704 64 96 PHE HB3 H 3.242 0.002 2 705 64 96 PHE HD1 H 7.141 0.005 1 706 64 96 PHE HD2 H 7.141 0.005 1 707 64 96 PHE HE1 H 7.151 0 1 708 64 96 PHE HE2 H 7.151 0 1 709 64 96 PHE C C 176.016 0 1 710 64 96 PHE CA C 57.314 0.124 1 711 64 96 PHE CB C 37.872 0.085 1 712 64 96 PHE N N 115.681 0.05 1 713 65 97 ALA H H 7.335 0.003 1 714 65 97 ALA HA H 4.091 0.003 1 715 65 97 ALA HB H 1.382 0.012 1 716 65 97 ALA C C 177.912 0 1 717 65 97 ALA CA C 53.903 0.172 1 718 65 97 ALA CB C 18.779 0.049 1 719 65 97 ALA N N 123.552 0.047 1 720 66 98 ASP H H 8.004 0.003 1 721 66 98 ASP HA H 4.588 0 1 722 66 98 ASP HB2 H 2.608 0.016 1 723 66 98 ASP HB3 H 2.608 0.016 1 724 66 98 ASP C C 175.756 0 1 725 66 98 ASP CA C 54.341 0.081 1 726 66 98 ASP CB C 42.102 0.072 1 727 66 98 ASP N N 115.099 0.043 1 728 67 99 ALA H H 8.15 0.019 1 729 67 99 ALA HA H 4.164 0.001 1 730 67 99 ALA HB H 1.387 0.012 1 731 67 99 ALA C C 178.121 0 1 732 67 99 ALA CA C 54.303 0.175 1 733 67 99 ALA CB C 19.229 0.175 1 734 67 99 ALA N N 123.475 0.102 1 735 68 100 VAL H H 8.004 0.004 1 736 68 100 VAL HA H 3.945 0.005 1 737 68 100 VAL HB H 1.691 0.012 1 738 68 100 VAL HG1 H 0.77 0.003 2 739 68 100 VAL HG2 H 0.76 0.015 2 740 68 100 VAL C C 175.66 0 1 741 68 100 VAL CA C 62.218 0.131 1 742 68 100 VAL CB C 32.891 0.126 1 743 68 100 VAL CG1 C 21.141 0.015 1 744 68 100 VAL CG2 C 21.141 0.015 1 745 68 100 VAL N N 118.745 0.055 1 746 69 101 ALA H H 8.36 0.006 1 747 69 101 ALA HA H 4.469 0.002 1 748 69 101 ALA HB H 1.43 0.005 1 749 69 101 ALA C C 180.1 0.012 1 750 69 101 ALA CA C 52.026 0.169 1 751 69 101 ALA CB C 19.146 0.149 1 752 69 101 ALA N N 126.757 0.054 1 753 70 102 ILE H H 8.782 0.006 1 754 70 102 ILE HA H 3.797 0.002 1 755 70 102 ILE HB H 1.736 0.002 1 756 70 102 ILE HG12 H 0.938 0.008 2 757 70 102 ILE HG13 H 1.209 0.021 2 758 70 102 ILE HG2 H 0.795 0.007 1 759 70 102 ILE HD1 H 0.519 0.004 1 760 70 102 ILE C C 177.02 0.007 1 761 70 102 ILE CA C 63.374 0.014 1 762 70 102 ILE CB C 37.928 0.059 1 763 70 102 ILE CG1 C 28.671 0.026 1 764 70 102 ILE CG2 C 17.321 0.07 1 765 70 102 ILE CD1 C 13.045 0.055 1 766 70 102 ILE N N 123.89 0.049 1 767 71 103 THR H H 7.438 0.008 1 768 71 103 THR HA H 4.077 0.004 1 769 71 103 THR HB H 4.32 0.003 1 770 71 103 THR HG2 H 1.234 0.003 1 771 71 103 THR C C 175.185 0 1 772 71 103 THR CA C 63.005 0.142 1 773 71 103 THR CB C 68.665 0.107 1 774 71 103 THR CG2 C 21.899 0.053 1 775 71 103 THR N N 110.341 0.034 1 776 72 104 SER H H 7.791 0.005 1 777 72 104 SER HA H 4.44 0.001 1 778 72 104 SER HB2 H 3.932 0 1 779 72 104 SER HB3 H 3.932 0 1 780 72 104 SER C C 173.668 0 1 781 72 104 SER CA C 59.1 0.008 1 782 72 104 SER CB C 64.065 0.083 1 783 72 104 SER N N 115.657 0.047 1 784 73 105 ILE H H 7.39 0.004 1 785 73 105 ILE HA H 4.052 0.001 1 786 73 105 ILE HB H 2.191 0.002 1 787 73 105 ILE HG12 H 1.47 0.003 2 788 73 105 ILE HG13 H 1.335 0.001 2 789 73 105 ILE HG2 H 0.899 0.001 1 790 73 105 ILE HD1 H 0.587 0.002 1 791 73 105 ILE C C 174.214 0.005 1 792 73 105 ILE CA C 60.074 0.053 1 793 73 105 ILE CB C 35.617 0.157 1 794 73 105 ILE CG1 C 26.384 0.086 1 795 73 105 ILE CG2 C 18.711 0.031 1 796 73 105 ILE CD1 C 10.832 0.014 1 797 73 105 ILE N N 122.417 0.037 1 798 74 106 VAL H H 9.167 0.006 1 799 74 106 VAL HA H 4.315 0.004 1 800 74 106 VAL HB H 2.237 0.009 1 801 74 106 VAL HG1 H 0.956 0.002 2 802 74 106 VAL HG2 H 1.039 0.013 2 803 74 106 VAL C C 177.424 0.023 1 804 74 106 VAL CA C 64.412 0.083 1 805 74 106 VAL CB C 34.021 0.124 1 806 74 106 VAL CG1 C 21.391 0 2 807 74 106 VAL CG2 C 21.217 0 2 808 74 106 VAL N N 128.325 0.029 1 809 75 107 THR H H 8.801 0.005 1 810 75 107 THR HA H 5.127 0.005 1 811 75 107 THR HB H 4.187 0.004 1 812 75 107 THR HG2 H 1.077 0.001 1 813 75 107 THR C C 175.521 0.01 1 814 75 107 THR CA C 58.683 0.165 1 815 75 107 THR CB C 73.693 0.14 1 816 75 107 THR CG2 C 21.836 0.017 1 817 75 107 THR N N 111.828 0.034 1 818 76 108 VAL H H 8.012 0.017 1 819 76 108 VAL HA H 3.43 0.002 1 820 76 108 VAL HB H 2.319 0.004 1 821 76 108 VAL HG1 H 0.641 0.005 2 822 76 108 VAL HG2 H 0.9 0.002 2 823 76 108 VAL CA C 67.038 0 1 824 76 108 VAL CB C 30.594 0 1 825 76 108 VAL CG1 C 22.938 0 2 826 76 108 VAL CG2 C 21.476 0 2 827 76 108 VAL N N 120.238 0.149 1 828 77 109 ALA H H 8.079 0.004 1 829 77 109 ALA HA H 3.984 0 1 830 77 109 ALA HB H 1.434 0 1 831 77 109 ALA C C 179.167 0 1 832 77 109 ALA CA C 55.648 0.061 1 833 77 109 ALA CB C 18.347 0.085 1 834 77 109 ALA N N 121.4 0.08 1 835 78 110 ASP H H 7.846 0.01 1 836 78 110 ASP HA H 4.353 0 1 837 78 110 ASP HB2 H 2.868 0.002 2 838 78 110 ASP HB3 H 3.408 0.004 2 839 78 110 ASP C C 178.745 0 1 840 78 110 ASP CA C 57.54 0 1 841 78 110 ASP CB C 41.77 0 1 842 78 110 ASP N N 117.334 0.048 1 843 79 111 LEU H H 7.622 0.005 1 844 79 111 LEU HA H 4.32 0.004 1 845 79 111 LEU HB2 H 1.654 0.001 2 846 79 111 LEU HB3 H 2.383 0.001 2 847 79 111 LEU HG H 1.816 0 1 848 79 111 LEU HD1 H 1.122 0.001 2 849 79 111 LEU HD2 H 0.962 0.001 2 850 79 111 LEU C C 177.297 0 1 851 79 111 LEU CA C 57.64 0.052 1 852 79 111 LEU CB C 42.386 0.065 1 853 79 111 LEU CG C 27.075 0 1 854 79 111 LEU CD1 C 24.624 0.058 2 855 79 111 LEU CD2 C 27.41 0.008 2 856 79 111 LEU N N 120.384 0.035 1 857 80 112 ALA H H 8.658 0.004 1 858 80 112 ALA HA H 4.034 0.007 1 859 80 112 ALA HB H 1.335 0.004 1 860 80 112 ALA C C 179.272 0 1 861 80 112 ALA CA C 55.107 0.01 1 862 80 112 ALA CB C 17.629 0.154 1 863 80 112 ALA N N 119.049 0.087 1 864 81 113 ARG H H 8.712 0.004 1 865 81 113 ARG HA H 3.805 0.002 1 866 81 113 ARG HB2 H 1.959 0.001 2 867 81 113 ARG HB3 H 1.795 0.001 2 868 81 113 ARG HG2 H 1.74 0.005 2 869 81 113 ARG HG3 H 1.557 0.003 2 870 81 113 ARG HD2 H 3.135 0.003 2 871 81 113 ARG HD3 H 3.235 0.02 2 872 81 113 ARG C C 177.908 0 1 873 81 113 ARG CA C 59.697 0.124 1 874 81 113 ARG CB C 30.257 0.105 1 875 81 113 ARG CG C 28.544 0.122 1 876 81 113 ARG CD C 43.177 0 1 877 81 113 ARG N N 116.077 0.054 1 878 82 114 ALA H H 7.314 0.003 1 879 82 114 ALA HA H 3.875 0.005 1 880 82 114 ALA HB H 1.158 0.004 1 881 82 114 ALA C C 178.903 0.003 1 882 82 114 ALA CA C 54.494 0.176 1 883 82 114 ALA CB C 17.902 0.158 1 884 82 114 ALA N N 119.599 0.046 1 885 83 115 TYR H H 7.145 0.003 1 886 83 115 TYR HA H 3.879 0.004 1 887 83 115 TYR HB2 H 2.363 0.004 2 888 83 115 TYR HB3 H 2.367 0 2 889 83 115 TYR HD1 H 6.974 0.01 1 890 83 115 TYR HD2 H 6.974 0.01 1 891 83 115 TYR HE1 H 6.693 0.008 1 892 83 115 TYR HE2 H 6.693 0.008 1 893 83 115 TYR C C 176.844 0 1 894 83 115 TYR CA C 61.07 0.025 1 895 83 115 TYR CB C 38.666 0.09 1 896 83 115 TYR CD1 C 132.493 0 1 897 83 115 TYR CD2 C 132.493 0 1 898 83 115 TYR CE1 C 118.073 0 1 899 83 115 TYR CE2 C 118.073 0 1 900 83 115 TYR N N 113.466 0.036 1 901 84 116 ALA H H 8.034 0.029 1 902 84 116 ALA HA H 4.043 0.011 1 903 84 116 ALA HB H 1.348 0.004 1 904 84 116 ALA C C 178.081 0 1 905 84 116 ALA CA C 53.538 0.145 1 906 84 116 ALA CB C 19.283 0.01 1 907 84 116 ALA N N 121.918 0.139 1 908 85 117 GLN H H 7.91 0.003 1 909 85 117 GLN HA H 4.131 0.005 1 910 85 117 GLN HB2 H 1.999 0 1 911 85 117 GLN HB3 H 1.999 0 1 912 85 117 GLN HG2 H 2.297 0.009 1 913 85 117 GLN HG3 H 2.297 0.009 1 914 85 117 GLN HE21 H 7.404 0.003 1 915 85 117 GLN HE22 H 6.763 0 1 916 85 117 GLN C C 176.143 0 1 917 85 117 GLN CA C 56.465 0.155 1 918 85 117 GLN CB C 28.756 0.045 1 919 85 117 GLN CG C 33.728 0.122 1 920 85 117 GLN N N 115.961 0.07 1 921 85 117 GLN NE2 N 111.569 0.031 1 922 86 118 GLN H H 7.753 0.006 1 923 86 118 GLN HA H 4.238 0.004 1 924 86 118 GLN HB2 H 1.952 0 2 925 86 118 GLN HB3 H 2.122 0 2 926 86 118 GLN HG2 H 2.28 0 1 927 86 118 GLN HG3 H 2.28 0 1 928 86 118 GLN HE21 H 7.503 0.003 1 929 86 118 GLN HE22 H 6.761 0.002 1 930 86 118 GLN C C 176.277 0.002 1 931 86 118 GLN CA C 55.808 0.074 1 932 86 118 GLN CB C 29.09 0.146 1 933 86 118 GLN CG C 33.535 0.037 1 934 86 118 GLN N N 118.591 0.049 1 935 86 118 GLN NE2 N 112.148 0.012 1 936 87 119 GLY H H 8.073 0.006 1 937 87 119 GLY HA2 H 3.898 0 1 938 87 119 GLY HA3 H 3.898 0 1 939 87 119 GLY C C 173.357 0 1 940 87 119 GLY CA C 45.051 0.018 1 941 87 119 GLY N N 108.845 0.072 1 942 88 120 VAL H H 7.936 0.03 1 943 88 120 VAL HA H 4.438 0.005 1 944 88 120 VAL HB H 2.044 0.005 1 945 88 120 VAL HG1 H 0.83 0.015 2 946 88 120 VAL HG2 H 0.866 0 2 947 88 120 VAL C C 174.426 0 1 948 88 120 VAL CA C 59.418 0.098 1 949 88 120 VAL CB C 32.546 0 1 950 88 120 VAL CG1 C 19.689 0 2 951 88 120 VAL CG2 C 20.923 0 2 952 88 120 VAL N N 119.977 0.163 1 953 89 121 PRO HA H 4.42 0.013 1 954 89 121 PRO HB2 H 2.245 0.02 2 955 89 121 PRO HB3 H 1.888 0 2 956 89 121 PRO HD2 H 3.674 0.002 2 957 89 121 PRO HD3 H 3.855 0.009 2 958 89 121 PRO C C 177.121 0 1 959 89 121 PRO CA C 63.268 0.052 1 960 89 121 PRO CB C 32.018 0.155 1 961 89 121 PRO CG C 27.387 0 1 962 89 121 PRO CD C 50.697 0.051 1 963 90 122 GLY H H 8.258 0.006 1 964 90 122 GLY HA2 H 3.913 0 2 965 90 122 GLY HA3 H 4.183 0 2 966 90 122 GLY CA C 44.376 0 1 967 90 122 GLY N N 108.965 0.043 1 968 91 123 PRO HA H 4.42 0.003 1 969 91 123 PRO HB2 H 2.218 0 1 970 91 123 PRO HG2 H 1.932 0 1 971 91 123 PRO HD2 H 3.565 0.007 2 972 91 123 PRO HD3 H 3.559 0 2 973 91 123 PRO C C 176.999 0 1 974 91 123 PRO CA C 62.823 0.044 1 975 91 123 PRO CB C 32.146 0.021 1 976 91 123 PRO CG C 27.098 0 1 977 91 123 PRO CD C 49.395 0.06 1 978 92 124 SER H H 8.487 0.015 1 979 92 124 SER HA H 4.715 0.001 1 980 92 124 SER HB2 H 3.825 0.009 2 981 92 124 SER HB3 H 3.795 0 2 982 92 124 SER C C 172.74 0 1 983 92 124 SER CA C 56.331 0.056 1 984 92 124 SER CB C 63.395 0 1 985 92 124 SER N N 118.001 0.094 1 986 93 125 PRO HA H 4.399 0.005 1 987 93 125 PRO HB2 H 1.861 0 2 988 93 125 PRO HB3 H 2.215 0 2 989 93 125 PRO HG2 H 1.953 0 1 990 93 125 PRO HG3 H 1.953 0 1 991 93 125 PRO HD2 H 3.688 0 2 992 93 125 PRO HD3 H 3.794 0 2 993 93 125 PRO C C 176.261 0.005 1 994 93 125 PRO CA C 62.868 0.132 1 995 93 125 PRO CB C 31.902 0.059 1 996 93 125 PRO CG C 27.188 0 1 997 93 125 PRO CD C 50.507 0 1 998 94 126 ASP H H 8.395 0.003 1 999 94 126 ASP HA H 4.802 0.021 1 1000 94 126 ASP HB2 H 2.48 0 2 1001 94 126 ASP HB3 H 2.71 0 2 1002 94 126 ASP C C 175.033 0 1 1003 94 126 ASP CA C 52.35 0 1 1004 94 126 ASP CB C 41.236 0 1 1005 94 126 ASP N N 122.757 0.04 1 1006 95 127 PRO HA H 4.352 0.002 1 1007 95 127 PRO HD2 H 3.744 0.014 2 1008 95 127 PRO HD3 H 3.846 0.012 2 1009 95 127 PRO C C 177.423 0 1 1010 95 127 PRO CA C 63.529 0.134 1 1011 95 127 PRO CB C 32.097 0.019 1 1012 95 127 PRO CG C 27.267 0 1 1013 95 127 PRO CD C 50.523 0.055 1 1014 96 128 LEU H H 8.4 0.023 1 1015 96 128 LEU HA H 4.216 0.009 1 1016 96 128 LEU HB2 H 1.532 0.006 2 1017 96 128 LEU HB3 H 1.652 0.004 2 1018 96 128 LEU HG H 1.542 0 1 1019 96 128 LEU HD1 H 0.817 0 2 1020 96 128 LEU HD2 H 0.867 0 2 1021 96 128 LEU C C 177.668 0.028 1 1022 96 128 LEU CA C 55.623 0.041 1 1023 96 128 LEU CB C 41.584 0.097 1 1024 96 128 LEU CG C 27.063 0 1 1025 96 128 LEU CD1 C 23.047 0 2 1026 96 128 LEU CD2 C 24.723 0 2 1027 96 128 LEU N N 120.625 0.119 1 1028 97 129 ASP H H 8.005 0.003 1 1029 97 129 ASP HA H 4.464 0.006 1 1030 97 129 ASP HB2 H 2.659 0.001 1 1031 97 129 ASP HB3 H 2.659 0.001 1 1032 97 129 ASP C C 176.726 0.006 1 1033 97 129 ASP CA C 54.884 0.095 1 1034 97 129 ASP CB C 41.119 0.025 1 1035 97 129 ASP N N 120.252 0.063 1 1036 98 130 ALA H H 8.098 0.018 1 1037 98 130 ALA HA H 4.14 0.013 1 1038 98 130 ALA HB H 1.376 0.003 1 1039 98 130 ALA C C 178.336 0.005 1 1040 98 130 ALA CA C 53.641 0.015 1 1041 98 130 ALA CB C 18.822 0.141 1 1042 98 130 ALA N N 124.02 0.158 1 1043 99 131 GLN H H 8.187 0.005 1 1044 99 131 GLN HA H 4.198 0 1 1045 99 131 GLN HB2 H 2.029 0 1 1046 99 131 GLN HB3 H 2.029 0 1 1047 99 131 GLN HG2 H 2.345 0 1 1048 99 131 GLN HG3 H 2.345 0 1 1049 99 131 GLN HE21 H 7.524 0.002 1 1050 99 131 GLN HE22 H 6.822 0.002 1 1051 99 131 GLN C C 176.608 0 1 1052 99 131 GLN CA C 56.529 0.042 1 1053 99 131 GLN CB C 28.905 0.013 1 1054 99 131 GLN CG C 33.943 0.039 1 1055 99 131 GLN N N 117.569 0.071 1 1056 99 131 GLN NE2 N 111.92 0.034 1 1057 100 132 LEU H H 7.984 0.021 1 1058 100 132 LEU HA H 4.255 0.002 1 1059 100 132 LEU HB2 H 1.574 0 2 1060 100 132 LEU HB3 H 1.657 0 2 1061 100 132 LEU HD1 H 0.802 0.037 2 1062 100 132 LEU HD2 H 0.907 0.014 2 1063 100 132 LEU C C 177.644 0 1 1064 100 132 LEU CA C 55.571 0.044 1 1065 100 132 LEU CB C 41.844 0.072 1 1066 100 132 LEU CD1 C 23.083 0 2 1067 100 132 LEU CD2 C 24.875 0 2 1068 100 132 LEU N N 121.257 0.083 1 1069 101 133 ARG H H 8.032 0.015 1 1070 101 133 ARG HA H 4.206 0 1 1071 101 133 ARG HB2 H 1.744 0.003 2 1072 101 133 ARG HB3 H 1.786 0 2 1073 101 133 ARG HG2 H 1.589 0.016 2 1074 101 133 ARG HG3 H 1.536 0 2 1075 101 133 ARG HD2 H 3.138 0.004 1 1076 101 133 ARG HD3 H 3.138 0.004 1 1077 101 133 ARG C C 176.102 0 1 1078 101 133 ARG CA C 56.559 0 1 1079 101 133 ARG CB C 30.695 0.116 1 1080 101 133 ARG CG C 26.897 0.143 1 1081 101 133 ARG CD C 43.182 0 1 1082 101 133 ARG N N 120.612 0.101 1 1083 102 134 ASP H H 8.2 0.024 1 1084 102 134 ASP HA H 4.543 0.001 1 1085 102 134 ASP HB2 H 2.568 0.004 2 1086 102 134 ASP HB3 H 2.721 0.001 2 1087 102 134 ASP C C 176.363 0 1 1088 102 134 ASP CA C 54.393 0.017 1 1089 102 134 ASP CB C 40.975 0.048 1 1090 102 134 ASP N N 120.516 0.128 1 1091 103 135 LEU H H 8.095 0.007 1 1092 103 135 LEU HA H 4.247 0.003 1 1093 103 135 LEU HB2 H 1.605 0 1 1094 103 135 LEU HB3 H 1.605 0 1 1095 103 135 LEU HD1 H 0.834 0.025 2 1096 103 135 LEU HD2 H 0.882 0 2 1097 103 135 LEU C C 177.505 0.003 1 1098 103 135 LEU CA C 55.344 0.029 1 1099 103 135 LEU CB C 41.955 0.056 1 1100 103 135 LEU CD1 C 23.122 0 2 1101 103 135 LEU CD2 C 24.869 0 2 1102 103 135 LEU N N 122.894 0.127 1 1103 104 136 ARG H H 8.166 0.014 1 1104 104 136 ARG HA H 4.231 0.002 1 1105 104 136 ARG HB2 H 1.799 0 1 1106 104 136 ARG HB3 H 1.799 0 1 1107 104 136 ARG HG2 H 1.603 0 1 1108 104 136 ARG HG3 H 1.603 0 1 1109 104 136 ARG HD2 H 3.159 0 1 1110 104 136 ARG HD3 H 3.159 0 1 1111 104 136 ARG C C 176.025 0 1 1112 104 136 ARG CA C 56.32 0.091 1 1113 104 136 ARG CB C 30.525 0.005 1 1114 104 136 ARG CG C 26.993 0 1 1115 104 136 ARG CD C 43.351 0 1 1116 104 136 ARG N N 120.549 0.11 1 1117 105 137 GLN H H 8.221 0.024 1 1118 105 137 GLN HA H 4.298 0.003 1 1119 105 137 GLN HB2 H 1.939 0 2 1120 105 137 GLN HB3 H 2.096 0 2 1121 105 137 GLN HG2 H 2.317 0 1 1122 105 137 GLN HG3 H 2.317 0 1 1123 105 137 GLN C C 174.782 0 1 1124 105 137 GLN CA C 55.502 0.161 1 1125 105 137 GLN CB C 29.346 0.056 1 1126 105 137 GLN CG C 33.72 0 1 1127 105 137 GLN N N 121.336 0.13 1 1128 106 138 LEU H H 7.884 0.009 1 1129 106 138 LEU HA H 4.138 0.005 1 1130 106 138 LEU HB2 H 1.54 0.004 2 1131 106 138 LEU HB3 H 1.539 0.003 2 1132 106 138 LEU HD1 H 0.803 0 2 1133 106 138 LEU HD2 H 0.862 0 2 1134 106 138 LEU C C 182.387 0 1 1135 106 138 LEU CA C 56.667 0.042 1 1136 106 138 LEU CB C 43.019 0.129 1 1137 106 138 LEU CD1 C 23.322 0 2 1138 106 138 LEU CD2 C 24.828 0 2 1139 106 138 LEU N N 129.752 0.124 1 stop_ save_