data_25700 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of R. palustris CsgH ; _BMRB_accession_number 25700 _BMRB_flat_file_name bmr25700.str _Entry_type original _Submission_date 2015-07-13 _Accession_date 2015-07-13 _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 Hawthorne William J. . 2 Taylor Jonathan D. . 3 Escalera-Maurer Andres . . 4 Lambert Sebastian . . 5 Koch Marion . . 6 Scull Nicola . . 7 Sefer Lea . . 8 Xu Yinqi . . 9 Matthews Steve J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 492 "13C chemical shifts" 399 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-23 original BMRB . stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Electrostatically-guided inhibition of Curli amyloid nucleation by the CsgC-like family of chaperones ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27098162 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Taylor Jonathan D. . 2 Hawthorne William J. . 3 Fletcher Catherine . . 4 Lo Joanne . . 5 Koch Marion . . 6 Darvill Nicholas . . 7 Scull Nicola . . 8 Escalera-Maurer Andres . . 9 Sefer Lea . . 10 Wenman Rosemary . . 11 Lambert Sebastian . . 12 Xu Yinqi . . 13 Turner Benjamin . . 14 Kazarian Sergei G. . 15 Bubeck Doryen . . 16 'de Simone' Alfonso . . 17 Knowles Tuomas P.J. . 18 Matthews Steve J. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24656 _Page_last 24656 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R. palustris CsgH' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CsgH _Molecular_mass 10492.875 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MVQCEVEAAVSGGHVTLQGV ITAVRDGAGSYKLAVDKAGA AGTSRIKQAGAFTAIAEQRV TVGNVVLDYSSANRYAARLD VSFGSVTIQCNLDPETVKLE HHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 GLN 4 4 CYS 5 5 GLU 6 6 VAL 7 7 GLU 8 8 ALA 9 9 ALA 10 10 VAL 11 11 SER 12 12 GLY 13 13 GLY 14 14 HIS 15 15 VAL 16 16 THR 17 17 LEU 18 18 GLN 19 19 GLY 20 20 VAL 21 21 ILE 22 22 THR 23 23 ALA 24 24 VAL 25 25 ARG 26 26 ASP 27 27 GLY 28 28 ALA 29 29 GLY 30 30 SER 31 31 TYR 32 32 LYS 33 33 LEU 34 34 ALA 35 35 VAL 36 36 ASP 37 37 LYS 38 38 ALA 39 39 GLY 40 40 ALA 41 41 ALA 42 42 GLY 43 43 THR 44 44 SER 45 45 ARG 46 46 ILE 47 47 LYS 48 48 GLN 49 49 ALA 50 50 GLY 51 51 ALA 52 52 PHE 53 53 THR 54 54 ALA 55 55 ILE 56 56 ALA 57 57 GLU 58 58 GLN 59 59 ARG 60 60 VAL 61 61 THR 62 62 VAL 63 63 GLY 64 64 ASN 65 65 VAL 66 66 VAL 67 67 LEU 68 68 ASP 69 69 TYR 70 70 SER 71 71 SER 72 72 ALA 73 73 ASN 74 74 ARG 75 75 TYR 76 76 ALA 77 77 ALA 78 78 ARG 79 79 LEU 80 80 ASP 81 81 VAL 82 82 SER 83 83 PHE 84 84 GLY 85 85 SER 86 86 VAL 87 87 THR 88 88 ILE 89 89 GLN 90 90 CYS 91 91 ASN 92 92 LEU 93 93 ASP 94 94 PRO 95 95 GLU 96 96 THR 97 97 VAL 98 98 LYS 99 99 LEU 100 100 GLU 101 101 HIS 102 102 HIS 103 103 HIS 104 104 HIS 105 105 HIS 106 106 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $entity a-proteobacteria 1076 Bacteria . Rhodopseudomonas palustris DX-1 csgH 'Codon Optimised' 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 _Details $entity 'recombinant technology' . Escherichia coli 'SHuffle T7 Express' pET28 'C-terminal Histidine Tag' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 400 uM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 150 mM 'natural abundance' MES 10 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 400 uM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 150 mM 'natural abundance' MES 10 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 292 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio na C 13 'methyl carbons' ppm 0 na indirect . . . 0.251449530 water H 1 protons ppm 4.83 internal direct . . . 1 na N 15 nitrogen 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D CC(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 1 MET C C 175.663 0.5 . 2 1 1 MET CA C 56.756 0.5 . 3 2 2 VAL H H 8.041 0.05 . 4 2 2 VAL HA H 4.678 0.05 . 5 2 2 VAL HB H 1.710 0.05 . 6 2 2 VAL HG1 H 0.530 0.05 . 7 2 2 VAL HG2 H 0.668 0.05 . 8 2 2 VAL C C 171.871 0.5 . 9 2 2 VAL CA C 59.500 0.5 . 10 2 2 VAL CB C 34.185 0.5 . 11 2 2 VAL CG1 C 21.530 0.5 . 12 2 2 VAL CG2 C 19.620 0.5 . 13 2 2 VAL N N 123.080 0.5 . 14 3 3 GLN H H 8.126 0.05 . 15 3 3 GLN HA H 4.660 0.05 . 16 3 3 GLN HB2 H 2.063 0.05 . 17 3 3 GLN HB3 H 1.850 0.05 . 18 3 3 GLN HG2 H 2.288 0.05 . 19 3 3 GLN HG3 H 2.220 0.05 . 20 3 3 GLN CA C 54.109 0.5 . 21 3 3 GLN CB C 33.338 0.5 . 22 3 3 GLN CG C 33.510 0.5 . 23 3 3 GLN N N 123.080 0.5 . 24 4 4 CYS H H 8.909 0.05 . 25 4 4 CYS HA H 5.676 0.05 . 26 4 4 CYS HB2 H 2.941 0.05 . 27 4 4 CYS HB3 H 2.458 0.05 . 28 4 4 CYS C C 171.720 0.5 . 29 4 4 CYS CA C 53.402 0.5 . 30 4 4 CYS CB C 45.525 0.5 . 31 4 4 CYS N N 115.260 0.5 . 32 5 5 GLU H H 8.580 0.05 . 33 5 5 GLU HA H 4.479 0.05 . 34 5 5 GLU HB2 H 1.710 0.05 . 35 5 5 GLU HB3 H 1.949 0.05 . 36 5 5 GLU HG2 H 2.010 0.05 . 37 5 5 GLU HG3 H 2.140 0.05 . 38 5 5 GLU C C 174.088 0.5 . 39 5 5 GLU CA C 54.838 0.5 . 40 5 5 GLU CB C 34.155 0.5 . 41 5 5 GLU CG C 35.971 0.5 . 42 5 5 GLU N N 117.764 0.5 . 43 6 6 VAL H H 8.588 0.05 . 44 6 6 VAL HA H 4.427 0.05 . 45 6 6 VAL HB H 1.451 0.05 . 46 6 6 VAL HG1 H 0.520 0.05 . 47 6 6 VAL HG2 H 0.640 0.05 . 48 6 6 VAL C C 174.211 0.5 . 49 6 6 VAL CA C 61.540 0.5 . 50 6 6 VAL CB C 32.618 0.5 . 51 6 6 VAL CG1 C 22.180 0.5 . 52 6 6 VAL CG2 C 22.060 0.5 . 53 6 6 VAL N N 120.471 0.5 . 54 7 7 GLU H H 8.820 0.05 . 55 7 7 GLU HA H 4.548 0.05 . 56 7 7 GLU HB2 H 1.700 0.05 . 57 7 7 GLU HB3 H 1.807 0.05 . 58 7 7 GLU HG2 H 1.984 0.05 . 59 7 7 GLU HG3 H 2.018 0.05 . 60 7 7 GLU C C 174.194 0.5 . 61 7 7 GLU CA C 54.524 0.5 . 62 7 7 GLU CB C 33.291 0.5 . 63 7 7 GLU CG C 36.142 0.5 . 64 7 7 GLU N N 125.816 0.5 . 65 8 8 ALA H H 8.410 0.05 . 66 8 8 ALA HA H 5.238 0.05 . 67 8 8 ALA HB H 0.925 0.05 . 68 8 8 ALA C C 175.557 0.5 . 69 8 8 ALA CA C 49.950 0.5 . 70 8 8 ALA CB C 22.730 0.5 . 71 8 8 ALA N N 122.882 0.5 . 72 9 9 ALA H H 8.407 0.05 . 73 9 9 ALA HA H 4.691 0.05 . 74 9 9 ALA HB H 1.200 0.05 . 75 9 9 ALA C C 176.300 0.5 . 76 9 9 ALA CA C 50.825 0.5 . 77 9 9 ALA CB C 21.240 0.5 . 78 9 9 ALA N N 124.110 0.5 . 79 10 10 VAL H H 8.860 0.05 . 80 10 10 VAL HA H 4.379 0.05 . 81 10 10 VAL HB H 1.564 0.05 . 82 10 10 VAL HG1 H 0.111 0.05 . 83 10 10 VAL HG2 H 0.111 0.05 . 84 10 10 VAL C C 175.717 0.5 . 85 10 10 VAL CA C 61.580 0.5 . 86 10 10 VAL CB C 32.209 0.5 . 87 10 10 VAL CG1 C 20.630 0.5 . 88 10 10 VAL CG2 C 20.890 0.5 . 89 10 10 VAL N N 126.780 0.5 . 90 11 11 SER H H 8.478 0.05 . 91 11 11 SER HA H 4.448 0.05 . 92 11 11 SER HB2 H 3.637 0.05 . 93 11 11 SER HB3 H 3.643 0.05 . 94 11 11 SER C C 175.498 0.5 . 95 11 11 SER CA C 57.590 0.5 . 96 11 11 SER CB C 64.000 0.5 . 97 11 11 SER N N 120.868 0.5 . 98 12 12 GLY H H 9.120 0.05 . 99 12 12 GLY HA2 H 3.800 0.05 . 100 12 12 GLY HA3 H 3.860 0.05 . 101 12 12 GLY C C 174.994 0.5 . 102 12 12 GLY CA C 47.515 0.5 . 103 12 12 GLY N N 116.896 0.5 . 104 13 13 GLY H H 8.816 0.05 . 105 13 13 GLY HA2 H 4.010 0.05 . 106 13 13 GLY HA3 H 3.910 0.05 . 107 13 13 GLY C C 174.440 0.5 . 108 13 13 GLY CA C 45.383 0.5 . 109 13 13 GLY N N 108.984 0.5 . 110 14 14 HIS H H 8.084 0.05 . 111 14 14 HIS HA H 5.458 0.05 . 112 14 14 HIS HB2 H 3.031 0.05 . 113 14 14 HIS HB3 H 3.031 0.05 . 114 14 14 HIS C C 172.243 0.5 . 115 14 14 HIS CA C 54.905 0.5 . 116 14 14 HIS CB C 32.311 0.5 . 117 14 14 HIS N N 118.737 0.5 . 118 15 15 VAL H H 9.369 0.05 . 119 15 15 VAL HA H 4.932 0.05 . 120 15 15 VAL HB H 1.520 0.05 . 121 15 15 VAL HG1 H 0.429 0.05 . 122 15 15 VAL HG2 H 0.409 0.05 . 123 15 15 VAL C C 172.314 0.5 . 124 15 15 VAL CA C 58.540 0.5 . 125 15 15 VAL CB C 34.285 0.5 . 126 15 15 VAL CG1 C 19.180 0.5 . 127 15 15 VAL CG2 C 21.690 0.5 . 128 15 15 VAL N N 120.204 0.5 . 129 16 16 THR H H 8.604 0.05 . 130 16 16 THR HA H 5.220 0.05 . 131 16 16 THR HB H 3.825 0.05 . 132 16 16 THR HG2 H 0.943 0.05 . 133 16 16 THR C C 174.478 0.5 . 134 16 16 THR CA C 61.481 0.5 . 135 16 16 THR CB C 70.017 0.5 . 136 16 16 THR CG2 C 20.740 0.5 . 137 16 16 THR N N 123.685 0.5 . 138 17 17 LEU H H 9.627 0.05 . 139 17 17 LEU HA H 5.407 0.05 . 140 17 17 LEU HB2 H 1.520 0.05 . 141 17 17 LEU HB3 H 1.170 0.05 . 142 17 17 LEU HG H 1.452 0.05 . 143 17 17 LEU HD1 H 0.670 0.05 . 144 17 17 LEU HD2 H 0.740 0.05 . 145 17 17 LEU C C 174.481 0.5 . 146 17 17 LEU CA C 53.999 0.5 . 147 17 17 LEU CB C 44.108 0.5 . 148 17 17 LEU CG C 28.547 0.5 . 149 17 17 LEU CD1 C 27.045 0.5 . 150 17 17 LEU CD2 C 27.045 0.5 . 151 17 17 LEU N N 128.958 0.5 . 152 18 18 GLN H H 8.243 0.05 . 153 18 18 GLN HA H 4.465 0.05 . 154 18 18 GLN HB2 H 1.700 0.05 . 155 18 18 GLN HB3 H 1.900 0.05 . 156 18 18 GLN HG2 H 1.850 0.05 . 157 18 18 GLN HG3 H 1.860 0.05 . 158 18 18 GLN C C 174.042 0.5 . 159 18 18 GLN CA C 53.725 0.5 . 160 18 18 GLN CB C 31.767 0.5 . 161 18 18 GLN CG C 32.132 0.5 . 162 18 18 GLN N N 115.227 0.5 . 163 19 19 GLY H H 9.100 0.05 . 164 19 19 GLY HA2 H 3.185 0.05 . 165 19 19 GLY HA3 H 4.700 0.05 . 166 19 19 GLY C C 172.005 0.5 . 167 19 19 GLY CA C 44.485 0.5 . 168 19 19 GLY N N 107.795 0.5 . 169 20 20 VAL H H 8.859 0.05 . 170 20 20 VAL HA H 4.634 0.05 . 171 20 20 VAL HB H 1.656 0.05 . 172 20 20 VAL HG1 H 0.560 0.05 . 173 20 20 VAL HG2 H 0.600 0.05 . 174 20 20 VAL C C 175.670 0.5 . 175 20 20 VAL CA C 61.380 0.5 . 176 20 20 VAL CB C 33.990 0.5 . 177 20 20 VAL CG1 C 21.330 0.5 . 178 20 20 VAL CG2 C 20.202 0.5 . 179 20 20 VAL N N 120.951 0.5 . 180 21 21 ILE H H 9.304 0.05 . 181 21 21 ILE HA H 4.443 0.05 . 182 21 21 ILE HB H 1.070 0.05 . 183 21 21 ILE HG12 H 0.300 0.05 . 184 21 21 ILE HG13 H 0.279 0.05 . 185 21 21 ILE HG2 H 0.344 0.05 . 186 21 21 ILE HD1 H -0.263 0.05 . 187 21 21 ILE C C 174.567 0.5 . 188 21 21 ILE CA C 59.883 0.5 . 189 21 21 ILE CB C 41.152 0.5 . 190 21 21 ILE CG1 C 27.640 0.5 . 191 21 21 ILE CG2 C 17.500 0.5 . 192 21 21 ILE CD1 C 15.107 0.5 . 193 21 21 ILE N N 129.511 0.5 . 194 22 22 THR H H 8.063 0.05 . 195 22 22 THR HA H 4.479 0.05 . 196 22 22 THR HB H 3.652 0.05 . 197 22 22 THR HG2 H 0.800 0.05 . 198 22 22 THR C C 172.996 0.5 . 199 22 22 THR CA C 61.647 0.5 . 200 22 22 THR CB C 70.230 0.5 . 201 22 22 THR CG2 C 20.535 0.5 . 202 22 22 THR N N 120.311 0.5 . 203 23 23 ALA H H 9.764 0.05 . 204 23 23 ALA HA H 5.056 0.05 . 205 23 23 ALA HB H 0.965 0.05 . 206 23 23 ALA C C 177.722 0.5 . 207 23 23 ALA CA C 49.963 0.5 . 208 23 23 ALA CB C 22.915 0.5 . 209 23 23 ALA N N 104.959 0.5 . 210 24 24 VAL H H 8.239 0.05 . 211 24 24 VAL HA H 4.083 0.05 . 212 24 24 VAL HB H 2.333 0.05 . 213 24 24 VAL HG1 H 0.993 0.05 . 214 24 24 VAL HG2 H 0.948 0.05 . 215 24 24 VAL C C 174.539 0.5 . 216 24 24 VAL CA C 62.339 0.5 . 217 24 24 VAL CB C 31.933 0.5 . 218 24 24 VAL CG1 C 19.780 0.5 . 219 24 24 VAL CG2 C 21.100 0.5 . 220 24 24 VAL N N 113.370 0.5 . 221 25 25 ARG H H 7.308 0.05 . 222 25 25 ARG HA H 4.740 0.05 . 223 25 25 ARG HB2 H 1.785 0.05 . 224 25 25 ARG HB3 H 1.930 0.05 . 225 25 25 ARG HG2 H 1.625 0.05 . 226 25 25 ARG HG3 H 1.625 0.05 . 227 25 25 ARG HD2 H 3.239 0.05 . 228 25 25 ARG HD3 H 3.239 0.05 . 229 25 25 ARG C C 172.797 0.5 . 230 25 25 ARG CA C 53.284 0.5 . 231 25 25 ARG CB C 33.542 0.5 . 232 25 25 ARG CG C 26.043 0.5 . 233 25 25 ARG CD C 43.534 0.5 . 234 25 25 ARG N N 116.002 0.5 . 235 26 26 ASP H H 8.301 0.05 . 236 26 26 ASP HA H 4.665 0.05 . 237 26 26 ASP HB2 H 2.540 0.05 . 238 26 26 ASP HB3 H 2.800 0.05 . 239 26 26 ASP C C 177.721 0.5 . 240 26 26 ASP CA C 53.911 0.5 . 241 26 26 ASP CB C 41.143 0.5 . 242 26 26 ASP N N 118.075 0.5 . 243 27 27 GLY H H 8.276 0.05 . 244 27 27 GLY HA2 H 3.920 0.05 . 245 27 27 GLY HA3 H 4.086 0.05 . 246 27 27 GLY C C 170.472 0.5 . 247 27 27 GLY CA C 46.213 0.5 . 248 27 27 GLY N N 106.966 0.5 . 249 28 28 ALA H H 8.065 0.05 . 250 28 28 ALA HA H 4.898 0.05 . 251 28 28 ALA HB H 1.342 0.05 . 252 28 28 ALA C C 176.720 0.5 . 253 28 28 ALA CA C 50.756 0.5 . 254 28 28 ALA CB C 21.482 0.5 . 255 28 28 ALA N N 122.805 0.5 . 256 29 29 GLY H H 7.654 0.05 . 257 29 29 GLY HA2 H 3.920 0.05 . 258 29 29 GLY HA3 H 4.400 0.05 . 259 29 29 GLY C C 172.866 0.5 . 260 29 29 GLY CA C 45.538 0.5 . 261 29 29 GLY N N 106.538 0.5 . 262 30 30 SER H H 9.185 0.05 . 263 30 30 SER HA H 5.564 0.05 . 264 30 30 SER HB2 H 3.870 0.05 . 265 30 30 SER HB3 H 3.960 0.05 . 266 30 30 SER C C 172.216 0.5 . 267 30 30 SER CA C 57.505 0.5 . 268 30 30 SER CB C 66.321 0.5 . 269 30 30 SER N N 116.216 0.5 . 270 31 31 TYR H H 9.215 0.05 . 271 31 31 TYR HA H 6.035 0.05 . 272 31 31 TYR HB2 H 2.610 0.05 . 273 31 31 TYR HB3 H 2.977 0.05 . 274 31 31 TYR HD2 H 6.949 0.05 . 275 31 31 TYR HE2 H 6.868 0.05 . 276 31 31 TYR C C 174.138 0.5 . 277 31 31 TYR CA C 55.806 0.5 . 278 31 31 TYR CB C 43.091 0.5 . 279 31 31 TYR CD2 C 132.081 0.5 . 280 31 31 TYR CE2 C 118.554 0.5 . 281 31 31 TYR N N 118.467 0.5 . 282 32 32 LYS H H 8.904 0.05 . 283 32 32 LYS HA H 4.772 0.05 . 284 32 32 LYS HB2 H 1.820 0.05 . 285 32 32 LYS HB3 H 1.950 0.05 . 286 32 32 LYS HG2 H 1.350 0.05 . 287 32 32 LYS HG3 H 1.400 0.05 . 288 32 32 LYS HD2 H 1.642 0.05 . 289 32 32 LYS HD3 H 1.642 0.05 . 290 32 32 LYS HE2 H 2.889 0.05 . 291 32 32 LYS HE3 H 2.890 0.05 . 292 32 32 LYS C C 173.750 0.5 . 293 32 32 LYS CA C 56.495 0.5 . 294 32 32 LYS CB C 35.800 0.5 . 295 32 32 LYS CG C 24.852 0.5 . 296 32 32 LYS CD C 29.422 0.5 . 297 32 32 LYS CE C 41.931 0.5 . 298 32 32 LYS N N 121.086 0.5 . 299 33 33 LEU H H 9.663 0.05 . 300 33 33 LEU HA H 5.329 0.05 . 301 33 33 LEU HB2 H 1.270 0.05 . 302 33 33 LEU HB3 H 2.050 0.05 . 303 33 33 LEU HD1 H 0.707 0.05 . 304 33 33 LEU HD2 H 0.694 0.05 . 305 33 33 LEU C C 173.389 0.5 . 306 33 33 LEU CA C 53.547 0.5 . 307 33 33 LEU CB C 45.460 0.5 . 308 33 33 LEU CG C 26.501 0.5 . 309 33 33 LEU CD1 C 22.612 0.5 . 310 33 33 LEU CD2 C 22.645 0.5 . 311 33 33 LEU N N 128.296 0.5 . 312 34 34 ALA H H 9.044 0.05 . 313 34 34 ALA HA H 5.419 0.05 . 314 34 34 ALA HB H 1.341 0.05 . 315 34 34 ALA C C 176.313 0.5 . 316 34 34 ALA CA C 50.605 0.5 . 317 34 34 ALA CB C 21.237 0.5 . 318 34 34 ALA N N 129.791 0.5 . 319 35 35 VAL H H 9.332 0.05 . 320 35 35 VAL HA H 4.844 0.05 . 321 35 35 VAL HB H 2.005 0.05 . 322 35 35 VAL HG1 H 0.840 0.05 . 323 35 35 VAL HG2 H 0.932 0.05 . 324 35 35 VAL C C 173.511 0.5 . 325 35 35 VAL CA C 61.113 0.5 . 326 35 35 VAL CB C 35.152 0.5 . 327 35 35 VAL CG1 C 21.090 0.5 . 328 35 35 VAL CG2 C 21.800 0.5 . 329 35 35 VAL N N 124.532 0.5 . 330 36 36 ASP H H 9.169 0.05 . 331 36 36 ASP HA H 5.560 0.05 . 332 36 36 ASP HB2 H 2.380 0.05 . 333 36 36 ASP HB3 H 2.420 0.05 . 334 36 36 ASP C C 174.146 0.5 . 335 36 36 ASP CA C 53.219 0.5 . 336 36 36 ASP CB C 44.387 0.5 . 337 36 36 ASP N N 127.077 0.5 . 338 37 37 LYS H H 8.665 0.05 . 339 37 37 LYS HA H 4.673 0.05 . 340 37 37 LYS HB2 H 1.717 0.05 . 341 37 37 LYS HB3 H 1.460 0.05 . 342 37 37 LYS HG2 H 0.840 0.05 . 343 37 37 LYS HG3 H 1.047 0.05 . 344 37 37 LYS HD2 H 1.540 0.05 . 345 37 37 LYS HD3 H 1.660 0.05 . 346 37 37 LYS HE2 H 2.841 0.05 . 347 37 37 LYS HE3 H 2.841 0.05 . 348 37 37 LYS C C 173.710 0.5 . 349 37 37 LYS CA C 54.410 0.5 . 350 37 37 LYS CB C 34.907 0.5 . 351 37 37 LYS CG C 24.442 0.5 . 352 37 37 LYS CD C 29.651 0.5 . 353 37 37 LYS CE C 41.480 0.5 . 354 37 37 LYS N N 122.568 0.5 . 355 38 38 ALA H H 8.798 0.05 . 356 38 38 ALA HA H 4.983 0.05 . 357 38 38 ALA HB H 1.269 0.05 . 358 38 38 ALA C C 176.141 0.5 . 359 38 38 ALA CA C 51.093 0.5 . 360 38 38 ALA CB C 21.778 0.5 . 361 38 38 ALA N N 130.221 0.5 . 362 39 39 GLY H H 7.851 0.05 . 363 39 39 GLY HA2 H 4.090 0.05 . 364 39 39 GLY HA3 H 4.284 0.05 . 365 39 39 GLY C C 174.208 0.5 . 366 39 39 GLY CA C 44.645 0.5 . 367 39 39 GLY N N 109.328 0.5 . 368 40 40 ALA H H 8.766 0.05 . 369 40 40 ALA HA H 4.051 0.05 . 370 40 40 ALA HB H 1.360 0.05 . 371 40 40 ALA C C 178.917 0.5 . 372 40 40 ALA CA C 54.841 0.5 . 373 40 40 ALA CB C 18.293 0.5 . 374 40 40 ALA N N 125.088 0.5 . 375 41 41 ALA H H 8.300 0.05 . 376 41 41 ALA HA H 4.419 0.05 . 377 41 41 ALA HB H 1.327 0.05 . 378 41 41 ALA C C 177.136 0.5 . 379 41 41 ALA CA C 51.929 0.5 . 380 41 41 ALA CB C 18.774 0.5 . 381 41 41 ALA N N 117.569 0.5 . 382 42 42 GLY H H 7.577 0.05 . 383 42 42 GLY HA2 H 3.810 0.05 . 384 42 42 GLY HA3 H 4.482 0.05 . 385 42 42 GLY C C 173.379 0.5 . 386 42 42 GLY CA C 44.336 0.5 . 387 42 42 GLY N N 106.796 0.5 . 388 43 43 THR H H 8.526 0.05 . 389 43 43 THR HA H 5.263 0.05 . 390 43 43 THR HB H 4.001 0.05 . 391 43 43 THR HG2 H 1.109 0.05 . 392 43 43 THR C C 174.244 0.5 . 393 43 43 THR CA C 61.137 0.5 . 394 43 43 THR CB C 70.759 0.5 . 395 43 43 THR CG2 C 21.227 0.5 . 396 43 43 THR N N 116.541 0.5 . 397 44 44 SER H H 8.904 0.05 . 398 44 44 SER HA H 4.759 0.05 . 399 44 44 SER HB2 H 3.714 0.05 . 400 44 44 SER HB3 H 3.824 0.05 . 401 44 44 SER C C 172.241 0.5 . 402 44 44 SER CA C 57.340 0.5 . 403 44 44 SER CB C 65.568 0.5 . 404 44 44 SER N N 120.903 0.5 . 405 45 45 ARG H H 8.579 0.05 . 406 45 45 ARG HA H 5.489 0.05 . 407 45 45 ARG HB2 H 1.770 0.05 . 408 45 45 ARG HB3 H 1.599 0.05 . 409 45 45 ARG HG2 H 1.475 0.05 . 410 45 45 ARG HG3 H 1.475 0.05 . 411 45 45 ARG HD2 H 3.070 0.05 . 412 45 45 ARG HD3 H 3.150 0.05 . 413 45 45 ARG C C 175.520 0.5 . 414 45 45 ARG CA C 55.101 0.5 . 415 45 45 ARG CB C 32.760 0.5 . 416 45 45 ARG CG C 27.015 0.5 . 417 45 45 ARG CD C 43.316 0.5 . 418 45 45 ARG N N 124.546 0.5 . 419 46 46 ILE H H 9.344 0.05 . 420 46 46 ILE HA H 4.460 0.05 . 421 46 46 ILE HB H 1.703 0.05 . 422 46 46 ILE HG12 H 1.280 0.05 . 423 46 46 ILE HG13 H 1.485 0.05 . 424 46 46 ILE HG2 H 0.960 0.05 . 425 46 46 ILE HD1 H 0.878 0.05 . 426 46 46 ILE C C 174.450 0.5 . 427 46 46 ILE CA C 60.220 0.5 . 428 46 46 ILE CB C 41.290 0.5 . 429 46 46 ILE CG1 C 28.360 0.5 . 430 46 46 ILE CG2 C 18.780 0.5 . 431 46 46 ILE CD1 C 13.921 0.5 . 432 46 46 ILE N N 127.920 0.5 . 433 47 47 LYS H H 8.734 0.05 . 434 47 47 LYS HA H 5.514 0.05 . 435 47 47 LYS HB2 H 1.706 0.05 . 436 47 47 LYS HB3 H 1.830 0.05 . 437 47 47 LYS HG2 H 1.351 0.05 . 438 47 47 LYS HG3 H 1.351 0.05 . 439 47 47 LYS HD2 H 1.648 0.05 . 440 47 47 LYS HD3 H 1.648 0.05 . 441 47 47 LYS HE2 H 2.890 0.05 . 442 47 47 LYS HE3 H 2.872 0.05 . 443 47 47 LYS C C 175.790 0.5 . 444 47 47 LYS CA C 54.870 0.5 . 445 47 47 LYS CB C 35.386 0.5 . 446 47 47 LYS CG C 25.034 0.5 . 447 47 47 LYS CD C 29.388 0.5 . 448 47 47 LYS CE C 41.958 0.5 . 449 47 47 LYS N N 126.061 0.5 . 450 48 48 GLN H H 9.228 0.05 . 451 48 48 GLN HA H 4.669 0.05 . 452 48 48 GLN HB2 H 1.906 0.05 . 453 48 48 GLN HB3 H 2.210 0.05 . 454 48 48 GLN HG2 H 2.233 0.05 . 455 48 48 GLN HG3 H 2.477 0.05 . 456 48 48 GLN C C 173.659 0.5 . 457 48 48 GLN CA C 54.895 0.5 . 458 48 48 GLN CB C 33.072 0.5 . 459 48 48 GLN CG C 34.186 0.5 . 460 48 48 GLN N N 122.633 0.5 . 461 49 49 ALA H H 8.557 0.05 . 462 49 49 ALA HA H 4.544 0.05 . 463 49 49 ALA HB H 1.310 0.05 . 464 49 49 ALA C C 175.881 0.5 . 465 49 49 ALA CA C 50.993 0.5 . 466 49 49 ALA CB C 22.620 0.5 . 467 49 49 ALA N N 125.634 0.5 . 468 50 50 GLY H H 6.865 0.05 . 469 50 50 GLY HA2 H 3.960 0.05 . 470 50 50 GLY HA3 H 4.020 0.05 . 471 50 50 GLY C C 170.217 0.5 . 472 50 50 GLY CA C 45.670 0.5 . 473 50 50 GLY N N 105.483 0.5 . 474 51 51 ALA H H 8.522 0.05 . 475 51 51 ALA HA H 5.265 0.05 . 476 51 51 ALA HB H 1.471 0.05 . 477 51 51 ALA C C 176.793 0.5 . 478 51 51 ALA CA C 50.736 0.5 . 479 51 51 ALA CB C 21.840 0.5 . 480 51 51 ALA N N 122.908 0.5 . 481 52 52 PHE H H 8.191 0.05 . 482 52 52 PHE HA H 5.106 0.05 . 483 52 52 PHE HB2 H 2.906 0.05 . 484 52 52 PHE HB3 H 2.980 0.05 . 485 52 52 PHE HD2 H 6.859 0.05 . 486 52 52 PHE HE2 H 6.961 0.05 . 487 52 52 PHE C C 172.832 0.5 . 488 52 52 PHE CA C 56.890 0.5 . 489 52 52 PHE CB C 42.428 0.5 . 490 52 52 PHE CD2 C 132.301 0.5 . 491 52 52 PHE CE2 C 133.859 0.5 . 492 52 52 PHE N N 115.156 0.5 . 493 53 53 THR H H 8.650 0.05 . 494 53 53 THR HA H 4.631 0.05 . 495 53 53 THR HB H 3.992 0.05 . 496 53 53 THR HG2 H 1.145 0.05 . 497 53 53 THR C C 172.769 0.5 . 498 53 53 THR CA C 61.610 0.5 . 499 53 53 THR CB C 70.736 0.5 . 500 53 53 THR CG2 C 21.754 0.5 . 501 53 53 THR N N 116.180 0.5 . 502 54 54 ALA H H 9.353 0.05 . 503 54 54 ALA HA H 4.748 0.05 . 504 54 54 ALA HB H 1.474 0.05 . 505 54 54 ALA C C 176.369 0.5 . 506 54 54 ALA CA C 51.397 0.5 . 507 54 54 ALA CB C 22.010 0.5 . 508 54 54 ALA N N 127.969 0.5 . 509 55 55 ILE H H 7.856 0.05 . 510 55 55 ILE HA H 4.391 0.05 . 511 55 55 ILE HB H 1.463 0.05 . 512 55 55 ILE HG12 H 1.403 0.05 . 513 55 55 ILE HG13 H 1.055 0.05 . 514 55 55 ILE HG2 H 0.881 0.05 . 515 55 55 ILE HD1 H 0.788 0.05 . 516 55 55 ILE C C 176.079 0.5 . 517 55 55 ILE CA C 59.138 0.5 . 518 55 55 ILE CB C 39.451 0.5 . 519 55 55 ILE CG1 C 27.353 0.5 . 520 55 55 ILE CG2 C 17.550 0.5 . 521 55 55 ILE CD1 C 12.613 0.5 . 522 55 55 ILE N N 123.326 0.5 . 523 56 56 ALA H H 9.104 0.05 . 524 56 56 ALA HA H 3.493 0.05 . 525 56 56 ALA HB H 1.257 0.05 . 526 56 56 ALA C C 177.405 0.5 . 527 56 56 ALA CA C 54.156 0.5 . 528 56 56 ALA CB C 18.871 0.5 . 529 56 56 ALA N N 130.280 0.5 . 530 57 57 GLU H H 9.007 0.05 . 531 57 57 GLU HA H 3.614 0.05 . 532 57 57 GLU HB2 H 2.165 0.05 . 533 57 57 GLU HB3 H 2.214 0.05 . 534 57 57 GLU HG2 H 2.100 0.05 . 535 57 57 GLU HG3 H 2.140 0.05 . 536 57 57 GLU C C 174.959 0.5 . 537 57 57 GLU CA C 58.080 0.5 . 538 57 57 GLU CB C 27.141 0.5 . 539 57 57 GLU CG C 36.507 0.5 . 540 57 57 GLU N N 113.081 0.5 . 541 58 58 GLN H H 8.061 0.05 . 542 58 58 GLN HA H 4.519 0.05 . 543 58 58 GLN HB2 H 1.810 0.05 . 544 58 58 GLN HB3 H 2.050 0.05 . 545 58 58 GLN HG2 H 2.212 0.05 . 546 58 58 GLN HG3 H 2.307 0.05 . 547 58 58 GLN C C 175.217 0.5 . 548 58 58 GLN CA C 54.379 0.5 . 549 58 58 GLN CB C 30.102 0.5 . 550 58 58 GLN CG C 33.473 0.5 . 551 58 58 GLN N N 119.796 0.5 . 552 59 59 ARG H H 8.486 0.05 . 553 59 59 ARG HA H 4.286 0.05 . 554 59 59 ARG HB2 H 1.455 0.05 . 555 59 59 ARG HB3 H 1.511 0.05 . 556 59 59 ARG HG2 H 1.333 0.05 . 557 59 59 ARG HG3 H 1.435 0.05 . 558 59 59 ARG HD2 H 2.957 0.05 . 559 59 59 ARG HD3 H 3.117 0.05 . 560 59 59 ARG C C 176.396 0.5 . 561 59 59 ARG CA C 56.810 0.5 . 562 59 59 ARG CB C 30.906 0.5 . 563 59 59 ARG CG C 27.447 0.5 . 564 59 59 ARG CD C 43.642 0.5 . 565 59 59 ARG N N 124.810 0.5 . 566 60 60 VAL H H 9.033 0.05 . 567 60 60 VAL HA H 4.319 0.05 . 568 60 60 VAL HB H 1.997 0.05 . 569 60 60 VAL HG1 H 0.830 0.05 . 570 60 60 VAL HG2 H 1.071 0.05 . 571 60 60 VAL C C 174.543 0.5 . 572 60 60 VAL CA C 61.227 0.5 . 573 60 60 VAL CB C 34.177 0.5 . 574 60 60 VAL CG1 C 20.430 0.5 . 575 60 60 VAL CG2 C 21.190 0.5 . 576 60 60 VAL N N 127.238 0.5 . 577 61 61 THR H H 8.340 0.05 . 578 61 61 THR HA H 5.096 0.05 . 579 61 61 THR HB H 3.914 0.05 . 580 61 61 THR HG2 H 0.996 0.05 . 581 61 61 THR C C 174.645 0.5 . 582 61 61 THR CA C 60.686 0.5 . 583 61 61 THR CB C 69.710 0.5 . 584 61 61 THR CG2 C 21.784 0.5 . 585 61 61 THR N N 120.913 0.5 . 586 62 62 VAL H H 8.658 0.05 . 587 62 62 VAL HA H 4.294 0.05 . 588 62 62 VAL HB H 0.339 0.05 . 589 62 62 VAL HG1 H -0.085 0.05 . 590 62 62 VAL HG2 H 0.148 0.05 . 591 62 62 VAL C C 174.530 0.5 . 592 62 62 VAL CA C 58.641 0.5 . 593 62 62 VAL CB C 34.263 0.5 . 594 62 62 VAL CG1 C 18.320 0.5 . 595 62 62 VAL CG2 C 22.660 0.5 . 596 62 62 VAL N N 117.650 0.5 . 597 63 63 GLY H H 7.857 0.05 . 598 63 63 GLY HA2 H 3.695 0.05 . 599 63 63 GLY HA3 H 3.957 0.05 . 600 63 63 GLY C C 172.475 0.5 . 601 63 63 GLY CA C 43.668 0.5 . 602 63 63 GLY N N 107.924 0.5 . 603 64 64 ASN H H 8.933 0.05 . 604 64 64 ASN HA H 4.530 0.05 . 605 64 64 ASN HB2 H 2.660 0.05 . 606 64 64 ASN HB3 H 2.780 0.05 . 607 64 64 ASN C C 173.307 0.5 . 608 64 64 ASN CA C 55.380 0.5 . 609 64 64 ASN CB C 39.159 0.5 . 610 64 64 ASN N N 116.073 0.5 . 611 65 65 VAL H H 8.548 0.05 . 612 65 65 VAL HA H 4.238 0.05 . 613 65 65 VAL HB H 1.894 0.05 . 614 65 65 VAL HG1 H 0.800 0.05 . 615 65 65 VAL HG2 H 0.842 0.05 . 616 65 65 VAL C C 173.538 0.5 . 617 65 65 VAL CA C 61.970 0.5 . 618 65 65 VAL CB C 33.829 0.5 . 619 65 65 VAL CG1 C 20.600 0.5 . 620 65 65 VAL CG2 C 21.190 0.5 . 621 65 65 VAL N N 126.612 0.5 . 622 66 66 VAL H H 8.364 0.05 . 623 66 66 VAL HA H 4.990 0.05 . 624 66 66 VAL HB H 1.802 0.05 . 625 66 66 VAL HG1 H 0.629 0.05 . 626 66 66 VAL HG2 H 0.820 0.05 . 627 66 66 VAL C C 175.271 0.5 . 628 66 66 VAL CA C 61.360 0.5 . 629 66 66 VAL CB C 32.923 0.5 . 630 66 66 VAL CG1 C 20.490 0.5 . 631 66 66 VAL CG2 C 20.720 0.5 . 632 66 66 VAL N N 127.886 0.5 . 633 67 67 LEU H H 9.050 0.05 . 634 67 67 LEU HA H 4.955 0.05 . 635 67 67 LEU HB2 H 1.557 0.05 . 636 67 67 LEU HB3 H 1.680 0.05 . 637 67 67 LEU HG H 0.858 0.05 . 638 67 67 LEU HD1 H 0.930 0.05 . 639 67 67 LEU HD2 H 0.921 0.05 . 640 67 67 LEU C C 176.547 0.5 . 641 67 67 LEU CA C 52.492 0.5 . 642 67 67 LEU CB C 46.685 0.5 . 643 67 67 LEU CG C 27.132 0.5 . 644 67 67 LEU CD1 C 23.990 0.5 . 645 67 67 LEU CD2 C 24.006 0.5 . 646 67 67 LEU N N 126.454 0.5 . 647 68 68 ASP H H 8.722 0.05 . 648 68 68 ASP HA H 4.609 0.05 . 649 68 68 ASP HB2 H 2.411 0.05 . 650 68 68 ASP HB3 H 2.642 0.05 . 651 68 68 ASP C C 176.247 0.5 . 652 68 68 ASP CA C 55.492 0.5 . 653 68 68 ASP CB C 40.566 0.5 . 654 68 68 ASP N N 119.799 0.5 . 655 69 69 TYR H H 8.603 0.05 . 656 69 69 TYR HA H 4.651 0.05 . 657 69 69 TYR HB2 H 2.231 0.05 . 658 69 69 TYR HB3 H 2.413 0.05 . 659 69 69 TYR HD1 H 6.542 0.05 . 660 69 69 TYR HE1 H 6.628 0.05 . 661 69 69 TYR C C 174.253 0.5 . 662 69 69 TYR CA C 57.767 0.5 . 663 69 69 TYR CB C 40.067 0.5 . 664 69 69 TYR CD1 C 132.736 0.5 . 665 69 69 TYR CE1 C 118.838 0.5 . 666 69 69 TYR N N 123.398 0.5 . 667 70 70 SER H H 6.749 0.05 . 668 70 70 SER HA H 4.059 0.05 . 669 70 70 SER HB2 H 3.313 0.05 . 670 70 70 SER HB3 H 3.789 0.05 . 671 70 70 SER C C 174.851 0.5 . 672 70 70 SER CA C 56.341 0.5 . 673 70 70 SER CB C 64.634 0.5 . 674 70 70 SER N N 121.308 0.5 . 675 71 71 SER H H 8.907 0.05 . 676 71 71 SER HA H 4.221 0.05 . 677 71 71 SER HB2 H 3.956 0.05 . 678 71 71 SER HB3 H 4.076 0.05 . 679 71 71 SER C C 174.098 0.5 . 680 71 71 SER CA C 60.326 0.5 . 681 71 71 SER CB C 62.814 0.5 . 682 71 71 SER N N 122.764 0.5 . 683 72 72 ALA H H 7.869 0.05 . 684 72 72 ALA HA H 4.320 0.05 . 685 72 72 ALA HB H 1.264 0.05 . 686 72 72 ALA C C 177.749 0.5 . 687 72 72 ALA CA C 52.283 0.5 . 688 72 72 ALA CB C 18.950 0.5 . 689 72 72 ALA N N 122.199 0.5 . 690 73 73 ASN H H 7.265 0.05 . 691 73 73 ASN HA H 5.076 0.05 . 692 73 73 ASN HB2 H 1.859 0.05 . 693 73 73 ASN HB3 H 2.640 0.05 . 694 73 73 ASN C C 173.794 0.5 . 695 73 73 ASN CA C 51.612 0.5 . 696 73 73 ASN CB C 40.647 0.5 . 697 73 73 ASN N N 116.297 0.5 . 698 74 74 ARG H H 8.529 0.05 . 699 74 74 ARG HA H 4.684 0.05 . 700 74 74 ARG HB2 H 1.571 0.05 . 701 74 74 ARG HB3 H 1.714 0.05 . 702 74 74 ARG HG2 H 1.480 0.05 . 703 74 74 ARG HG3 H 1.593 0.05 . 704 74 74 ARG HD2 H 3.154 0.05 . 705 74 74 ARG HD3 H 3.154 0.05 . 706 74 74 ARG C C 174.943 0.5 . 707 74 74 ARG CA C 54.523 0.5 . 708 74 74 ARG CB C 32.331 0.5 . 709 74 74 ARG CG C 27.086 0.5 . 710 74 74 ARG CD C 43.125 0.5 . 711 74 74 ARG N N 118.937 0.5 . 712 75 75 TYR H H 8.691 0.05 . 713 75 75 TYR HA H 5.159 0.05 . 714 75 75 TYR HB2 H 2.555 0.05 . 715 75 75 TYR HB3 H 2.695 0.05 . 716 75 75 TYR HD1 H 7.060 0.05 . 717 75 75 TYR HE1 H 6.730 0.05 . 718 75 75 TYR C C 173.593 0.5 . 719 75 75 TYR CA C 57.080 0.5 . 720 75 75 TYR CB C 41.202 0.5 . 721 75 75 TYR CD1 C 133.500 0.5 . 722 75 75 TYR CE1 C 119.370 0.5 . 723 75 75 TYR N N 122.282 0.5 . 724 76 76 ALA H H 8.688 0.05 . 725 76 76 ALA HA H 4.788 0.05 . 726 76 76 ALA HB H 1.412 0.05 . 727 76 76 ALA C C 175.765 0.5 . 728 76 76 ALA CA C 50.543 0.5 . 729 76 76 ALA CB C 23.070 0.5 . 730 76 76 ALA N N 122.606 0.5 . 731 77 77 ALA H H 8.584 0.05 . 732 77 77 ALA HA H 5.488 0.05 . 733 77 77 ALA HB H 1.286 0.05 . 734 77 77 ALA C C 174.473 0.5 . 735 77 77 ALA CA C 51.813 0.5 . 736 77 77 ALA CB C 24.137 0.5 . 737 77 77 ALA N N 119.325 0.5 . 738 78 78 ARG H H 8.807 0.05 . 739 78 78 ARG HA H 4.938 0.05 . 740 78 78 ARG HB2 H 1.700 0.05 . 741 78 78 ARG HB3 H 1.720 0.05 . 742 78 78 ARG HG2 H 1.407 0.05 . 743 78 78 ARG HG3 H 1.407 0.05 . 744 78 78 ARG HD2 H 3.134 0.05 . 745 78 78 ARG HD3 H 3.077 0.05 . 746 78 78 ARG C C 173.170 0.5 . 747 78 78 ARG CA C 54.890 0.5 . 748 78 78 ARG CB C 34.467 0.5 . 749 78 78 ARG CG C 26.857 0.5 . 750 78 78 ARG CD C 43.533 0.5 . 751 78 78 ARG N N 122.822 0.5 . 752 79 79 LEU H H 9.055 0.05 . 753 79 79 LEU HA H 5.440 0.05 . 754 79 79 LEU HB2 H 0.795 0.05 . 755 79 79 LEU HB3 H 2.460 0.05 . 756 79 79 LEU HG H 0.516 0.05 . 757 79 79 LEU HD1 H 0.844 0.05 . 758 79 79 LEU HD2 H 0.844 0.05 . 759 79 79 LEU C C 173.434 0.5 . 760 79 79 LEU CA C 53.186 0.5 . 761 79 79 LEU CB C 45.369 0.5 . 762 79 79 LEU CG C 26.909 0.5 . 763 79 79 LEU CD1 C 25.680 0.5 . 764 79 79 LEU CD2 C 25.880 0.5 . 765 79 79 LEU N N 130.548 0.5 . 766 80 80 ASP H H 9.251 0.05 . 767 80 80 ASP HA H 5.480 0.05 . 768 80 80 ASP HB2 H 2.544 0.05 . 769 80 80 ASP HB3 H 2.598 0.05 . 770 80 80 ASP C C 175.805 0.5 . 771 80 80 ASP CA C 53.794 0.5 . 772 80 80 ASP CB C 44.119 0.5 . 773 80 80 ASP N N 125.928 0.5 . 774 81 81 VAL H H 8.947 0.05 . 775 81 81 VAL HA H 4.843 0.05 . 776 81 81 VAL HB H 1.840 0.05 . 777 81 81 VAL HG1 H 0.904 0.05 . 778 81 81 VAL HG2 H 0.690 0.05 . 779 81 81 VAL C C 174.136 0.5 . 780 81 81 VAL CA C 61.438 0.5 . 781 81 81 VAL CB C 35.299 0.5 . 782 81 81 VAL CG1 C 21.650 0.5 . 783 81 81 VAL CG2 C 22.140 0.5 . 784 81 81 VAL N N 123.295 0.5 . 785 82 82 SER H H 9.026 0.05 . 786 82 82 SER HA H 5.380 0.05 . 787 82 82 SER HB2 H 3.765 0.05 . 788 82 82 SER HB3 H 3.900 0.05 . 789 82 82 SER C C 173.016 0.5 . 790 82 82 SER CA C 57.195 0.5 . 791 82 82 SER CB C 64.477 0.5 . 792 82 82 SER N N 122.698 0.5 . 793 83 83 PHE H H 9.012 0.05 . 794 83 83 PHE HA H 4.781 0.05 . 795 83 83 PHE HB2 H 2.765 0.05 . 796 83 83 PHE HB3 H 2.962 0.05 . 797 83 83 PHE HD2 H 7.133 0.05 . 798 83 83 PHE HE2 H 7.272 0.05 . 799 83 83 PHE C C 174.741 0.5 . 800 83 83 PHE CA C 57.376 0.5 . 801 83 83 PHE CB C 42.094 0.5 . 802 83 83 PHE CD2 C 133.870 0.5 . 803 83 83 PHE CE2 C 132.028 0.5 . 804 83 83 PHE N N 127.305 0.5 . 805 84 84 GLY H H 8.784 0.05 . 806 84 84 GLY HA2 H 3.518 0.05 . 807 84 84 GLY HA3 H 3.813 0.05 . 808 84 84 GLY C C 175.295 0.5 . 809 84 84 GLY CA C 47.086 0.5 . 810 84 84 GLY N N 117.337 0.5 . 811 85 85 SER H H 8.687 0.05 . 812 85 85 SER HA H 4.383 0.05 . 813 85 85 SER HB2 H 3.903 0.05 . 814 85 85 SER HB3 H 4.085 0.05 . 815 85 85 SER C C 173.796 0.5 . 816 85 85 SER CA C 59.095 0.5 . 817 85 85 SER CB C 63.360 0.5 . 818 85 85 SER N N 120.553 0.5 . 819 86 86 VAL H H 7.963 0.05 . 820 86 86 VAL HA H 4.504 0.05 . 821 86 86 VAL HB H 2.337 0.05 . 822 86 86 VAL HG1 H 1.084 0.05 . 823 86 86 VAL HG2 H 1.084 0.05 . 824 86 86 VAL C C 174.888 0.5 . 825 86 86 VAL CA C 61.610 0.5 . 826 86 86 VAL CB C 34.210 0.5 . 827 86 86 VAL CG1 C 21.150 0.5 . 828 86 86 VAL CG2 C 21.610 0.5 . 829 86 86 VAL N N 121.297 0.5 . 830 87 87 THR H H 8.302 0.05 . 831 87 87 THR HA H 5.551 0.05 . 832 87 87 THR HB H 4.002 0.05 . 833 87 87 THR HG2 H 1.136 0.05 . 834 87 87 THR C C 174.271 0.5 . 835 87 87 THR CA C 60.550 0.5 . 836 87 87 THR CB C 71.350 0.5 . 837 87 87 THR CG2 C 21.427 0.5 . 838 87 87 THR N N 119.631 0.5 . 839 88 88 ILE H H 8.986 0.05 . 840 88 88 ILE HA H 4.858 0.05 . 841 88 88 ILE HB H 1.928 0.05 . 842 88 88 ILE HG12 H 0.885 0.05 . 843 88 88 ILE HG13 H 1.271 0.05 . 844 88 88 ILE HG2 H 0.870 0.05 . 845 88 88 ILE HD1 H 0.667 0.05 . 846 88 88 ILE C C 174.300 0.5 . 847 88 88 ILE CA C 59.380 0.5 . 848 88 88 ILE CB C 43.170 0.5 . 849 88 88 ILE CG1 C 26.971 0.5 . 850 88 88 ILE CG2 C 18.292 0.5 . 851 88 88 ILE CD1 C 15.513 0.5 . 852 88 88 ILE N N 118.811 0.5 . 853 89 89 GLN H H 8.481 0.05 . 854 89 89 GLN HA H 5.814 0.05 . 855 89 89 GLN HB2 H 1.940 0.05 . 856 89 89 GLN HB3 H 1.990 0.05 . 857 89 89 GLN HG2 H 1.965 0.05 . 858 89 89 GLN HG3 H 1.965 0.05 . 859 89 89 GLN C C 175.021 0.5 . 860 89 89 GLN CA C 54.171 0.5 . 861 89 89 GLN CB C 34.262 0.5 . 862 89 89 GLN CG C 34.182 0.5 . 863 89 89 GLN N N 120.806 0.5 . 864 90 90 CYS H H 9.151 0.05 . 865 90 90 CYS HA H 5.010 0.05 . 866 90 90 CYS HB2 H 3.545 0.05 . 867 90 90 CYS HB3 H 3.209 0.05 . 868 90 90 CYS C C 172.402 0.5 . 869 90 90 CYS CA C 54.874 0.5 . 870 90 90 CYS CB C 50.267 0.5 . 871 90 90 CYS N N 118.531 0.5 . 872 91 91 ASN H H 8.791 0.05 . 873 91 91 ASN HA H 5.615 0.05 . 874 91 91 ASN HB2 H 2.547 0.05 . 875 91 91 ASN HB3 H 2.547 0.05 . 876 91 91 ASN C C 174.994 0.5 . 877 91 91 ASN CA C 52.484 0.5 . 878 91 91 ASN CB C 43.331 0.5 . 879 91 91 ASN N N 116.449 0.5 . 880 92 92 LEU H H 8.597 0.05 . 881 92 92 LEU HA H 4.286 0.05 . 882 92 92 LEU HB2 H 1.197 0.05 . 883 92 92 LEU HB3 H 1.857 0.05 . 884 92 92 LEU HG H 1.186 0.05 . 885 92 92 LEU HD1 H 0.694 0.05 . 886 92 92 LEU HD2 H 0.587 0.05 . 887 92 92 LEU C C 176.188 0.5 . 888 92 92 LEU CA C 54.863 0.5 . 889 92 92 LEU CB C 45.064 0.5 . 890 92 92 LEU CG C 26.610 0.5 . 891 92 92 LEU CD1 C 23.410 0.5 . 892 92 92 LEU CD2 C 25.780 0.5 . 893 92 92 LEU N N 123.391 0.5 . 894 93 93 ASP H H 9.146 0.05 . 895 93 93 ASP HA H 5.160 0.05 . 896 93 93 ASP HB2 H 2.810 0.05 . 897 93 93 ASP HB3 H 3.027 0.05 . 898 93 93 ASP C C 175.761 0.5 . 899 93 93 ASP CA C 50.948 0.5 . 900 93 93 ASP CB C 41.136 0.5 . 901 93 93 ASP N N 129.020 0.5 . 902 94 94 PRO HA H 4.304 0.05 . 903 94 94 PRO HB2 H 2.635 0.05 . 904 94 94 PRO HB3 H 2.635 0.05 . 905 94 94 PRO HG2 H 2.147 0.05 . 906 94 94 PRO HG3 H 2.147 0.05 . 907 94 94 PRO HD2 H 4.100 0.05 . 908 94 94 PRO HD3 H 4.294 0.05 . 909 94 94 PRO C C 178.637 0.5 . 910 94 94 PRO CA C 64.830 0.5 . 911 94 94 PRO CB C 32.579 0.5 . 912 94 94 PRO CG C 27.568 0.5 . 913 94 94 PRO CD C 51.689 0.5 . 914 95 95 GLU H H 8.358 0.05 . 915 95 95 GLU HA H 4.223 0.05 . 916 95 95 GLU HB2 H 2.036 0.05 . 917 95 95 GLU HB3 H 2.150 0.05 . 918 95 95 GLU HG2 H 2.295 0.05 . 919 95 95 GLU HG3 H 2.421 0.05 . 920 95 95 GLU C C 177.994 0.5 . 921 95 95 GLU CA C 57.773 0.5 . 922 95 95 GLU CB C 29.084 0.5 . 923 95 95 GLU CG C 36.423 0.5 . 924 95 95 GLU N N 116.747 0.5 . 925 96 96 THR H H 7.951 0.05 . 926 96 96 THR HA H 4.169 0.05 . 927 96 96 THR HB H 4.362 0.05 . 928 96 96 THR HG2 H 1.280 0.05 . 929 96 96 THR C C 175.238 0.5 . 930 96 96 THR CA C 63.038 0.5 . 931 96 96 THR CB C 69.640 0.5 . 932 96 96 THR CG2 C 21.932 0.5 . 933 96 96 THR N N 109.182 0.5 . 934 97 97 VAL H H 7.175 0.05 . 935 97 97 VAL HA H 3.770 0.05 . 936 97 97 VAL HB H 2.214 0.05 . 937 97 97 VAL HG1 H 0.628 0.05 . 938 97 97 VAL HG2 H 0.837 0.05 . 939 97 97 VAL C C 174.851 0.5 . 940 97 97 VAL CA C 63.272 0.5 . 941 97 97 VAL CB C 30.627 0.5 . 942 97 97 VAL CG1 C 21.570 0.5 . 943 97 97 VAL CG2 C 22.020 0.5 . 944 97 97 VAL N N 121.118 0.5 . 945 98 98 LYS H H 7.712 0.05 . 946 98 98 LYS HA H 4.385 0.05 . 947 98 98 LYS HB2 H 1.726 0.05 . 948 98 98 LYS HB3 H 1.861 0.05 . 949 98 98 LYS HG2 H 1.350 0.05 . 950 98 98 LYS HG3 H 1.370 0.05 . 951 98 98 LYS HD2 H 1.662 0.05 . 952 98 98 LYS HD3 H 1.662 0.05 . 953 98 98 LYS HE2 H 2.982 0.05 . 954 98 98 LYS HE3 H 2.982 0.05 . 955 98 98 LYS C C 175.612 0.5 . 956 98 98 LYS CA C 55.812 0.5 . 957 98 98 LYS CB C 33.804 0.5 . 958 98 98 LYS CG C 24.517 0.5 . 959 98 98 LYS CD C 29.251 0.5 . 960 98 98 LYS CE C 42.179 0.5 . 961 98 98 LYS N N 123.245 0.5 . 962 99 99 LEU H H 8.110 0.05 . 963 99 99 LEU HA H 4.123 0.05 . 964 99 99 LEU HB2 H 1.484 0.05 . 965 99 99 LEU HB3 H 1.484 0.05 . 966 99 99 LEU HG H 1.515 0.05 . 967 99 99 LEU HD1 H 0.841 0.05 . 968 99 99 LEU HD2 H 0.743 0.05 . 969 99 99 LEU C C 177.160 0.5 . 970 99 99 LEU CA C 55.309 0.5 . 971 99 99 LEU CB C 42.319 0.5 . 972 99 99 LEU CG C 26.940 0.5 . 973 99 99 LEU CD1 C 24.990 0.5 . 974 99 99 LEU CD2 C 23.710 0.5 . 975 99 99 LEU N N 122.457 0.5 . 976 100 100 GLU H H 8.340 0.05 . 977 100 100 GLU HA H 4.151 0.05 . 978 100 100 GLU HB2 H 1.877 0.05 . 979 100 100 GLU HB3 H 1.877 0.05 . 980 100 100 GLU HG2 H 2.088 0.05 . 981 100 100 GLU HG3 H 2.176 0.05 . 982 100 100 GLU C C 176.070 0.5 . 983 100 100 GLU CA C 56.740 0.5 . 984 100 100 GLU CB C 30.060 0.5 . 985 100 100 GLU CG C 36.073 0.5 . 986 100 100 GLU N N 120.800 0.5 . 987 101 101 HIS H H 8.252 0.05 . 988 101 101 HIS CA C 56.000 0.5 . 989 101 101 HIS CB C 30.350 0.5 . 990 101 101 HIS N N 119.861 0.5 . stop_ save_