data_30025 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the BeF3-activated conformation of SdrG from Pseudomonas melonis Fr1 ; _BMRB_accession_number 30025 _BMRB_flat_file_name bmr30025.str _Entry_type original _Submission_date 2016-02-25 _Accession_date 2016-02-25 _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 Campagne S. . . 2 Vorholt J. A. . 3 Allain F.H.-T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 667 "13C chemical shifts" 499 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-21 update BMRB 'update entry citation' 2016-07-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30023 'SdrG from Sphingomonas melonis Fr1' stop_ _Original_release_date 2016-07-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of the PFXFATG[G/Y] Motif in the Activation of SdrG, a Response Regulator Involved in the Alphaproteobacterial General Stress Response ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27396826 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne Sebastien . . 2 Dintner Sebastian . . 3 Gottschlich Lisa . . 4 Thibault Maxence . . 5 Bortfeld-Miller Miriam . . 6 Kaczmarczyk Andreas . . 7 Francez-Charlot Anne . . 8 Allain Frederic H.-T. . 9 Vorholt Julia A. . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 8 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1237 _Page_last 1247 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SdrG _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 SdrG _Molecular_mass 13892.781 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MSALTQILIVEDEPLIAMML EDFLEVLDKTPVGTVDTVAG ALARVEDGGIDAAILDVNLR GGEKSTPVAEALAARDIPFV FATGGSDDSVDSRFRDRPVL QKPFTMDGVAKALAALLVPR GSVEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 ALA 4 4 LEU 5 5 THR 6 6 GLN 7 7 ILE 8 8 LEU 9 9 ILE 10 10 VAL 11 11 GLU 12 12 ASP 13 13 GLU 14 14 PRO 15 15 LEU 16 16 ILE 17 17 ALA 18 18 MET 19 19 MET 20 20 LEU 21 21 GLU 22 22 ASP 23 23 PHE 24 24 LEU 25 25 GLU 26 26 VAL 27 27 LEU 28 28 ASP 29 29 LYS 30 30 THR 31 31 PRO 32 32 VAL 33 33 GLY 34 34 THR 35 35 VAL 36 36 ASP 37 37 THR 38 38 VAL 39 39 ALA 40 40 GLY 41 41 ALA 42 42 LEU 43 43 ALA 44 44 ARG 45 45 VAL 46 46 GLU 47 47 ASP 48 48 GLY 49 49 GLY 50 50 ILE 51 51 ASP 52 52 ALA 53 53 ALA 54 54 ILE 55 55 LEU 56 56 ASP 57 57 VAL 58 58 ASN 59 59 LEU 60 60 ARG 61 61 GLY 62 62 GLY 63 63 GLU 64 64 LYS 65 65 SER 66 66 THR 67 67 PRO 68 68 VAL 69 69 ALA 70 70 GLU 71 71 ALA 72 72 LEU 73 73 ALA 74 74 ALA 75 75 ARG 76 76 ASP 77 77 ILE 78 78 PRO 79 79 PHE 80 80 VAL 81 81 PHE 82 82 ALA 83 83 THR 84 84 GLY 85 85 GLY 86 86 SER 87 87 ASP 88 88 ASP 89 89 SER 90 90 VAL 91 91 ASP 92 92 SER 93 93 ARG 94 94 PHE 95 95 ARG 96 96 ASP 97 97 ARG 98 98 PRO 99 99 VAL 100 100 LEU 101 101 GLN 102 102 LYS 103 103 PRO 104 104 PHE 105 105 THR 106 106 MET 107 107 ASP 108 108 GLY 109 109 VAL 110 110 ALA 111 111 LYS 112 112 ALA 113 113 LEU 114 114 ALA 115 115 ALA 116 116 LEU 117 117 LEU 118 118 VAL 119 . PRO 120 . ARG 121 . GLY 122 . SER 123 . VAL 124 . GLU 125 . HIS 126 . HIS 127 . HIS 128 . HIS 129 . HIS 130 . 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 $entity_1 a-proteobacteria 1090317 Bacteria . Sphingomonas 'Sphingomonas melonis' 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'beryllium Chloride' 5 mM 'natural abundance' 'magnesium chloride' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium fluoride' 30 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER12 _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 3.96 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.96 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D H' _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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _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' 105 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 0.8 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.09 internal direct . . . 1.0 DSS N 15 nitrogen ppm 0.6 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '1D H' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 ALA HA H 4.174 0.020 1 2 3 3 ALA HB H 1.201 0.020 1 3 3 3 ALA CA C 52.176 0.3 1 4 3 3 ALA CB C 19.313 0.3 1 5 4 4 LEU H H 8.490 0.020 1 6 4 4 LEU HA H 3.979 0.020 1 7 4 4 LEU HB2 H 1.539 0.020 2 8 4 4 LEU HB3 H 1.127 0.020 2 9 4 4 LEU HG H 1.390 0.020 1 10 4 4 LEU HD1 H 0.639 0.020 1 11 4 4 LEU HD2 H 0.632 0.020 1 12 4 4 LEU C C 175.322 0.3 1 13 4 4 LEU CA C 54.309 0.3 1 14 4 4 LEU CB C 40.718 0.3 1 15 4 4 LEU CG C 26.757 0.3 1 16 4 4 LEU CD1 C 23.798 0.3 1 17 4 4 LEU CD2 C 26.302 0.3 1 18 4 4 LEU N N 120.268 0.3 1 19 5 5 THR H H 8.374 0.020 1 20 5 5 THR HA H 4.299 0.020 1 21 5 5 THR HB H 4.058 0.020 1 22 5 5 THR HG2 H 1.077 0.020 1 23 5 5 THR C C 173.798 0.3 1 24 5 5 THR CA C 64.274 0.3 1 25 5 5 THR CB C 70.525 0.3 1 26 5 5 THR CG2 C 22.142 0.3 1 27 5 5 THR N N 115.592 0.3 1 28 6 6 GLN H H 9.245 0.020 1 29 6 6 GLN HA H 4.636 0.020 1 30 6 6 GLN HB2 H 2.001 0.020 2 31 6 6 GLN HB3 H 1.840 0.020 2 32 6 6 GLN HG2 H 2.267 0.020 2 33 6 6 GLN HG3 H 2.012 0.020 2 34 6 6 GLN HE21 H 7.331 0.020 1 35 6 6 GLN HE22 H 6.587 0.020 1 36 6 6 GLN C C 175.393 0.3 1 37 6 6 GLN CA C 55.215 0.3 1 38 6 6 GLN CB C 28.369 0.3 1 39 6 6 GLN CG C 34.010 0.3 1 40 6 6 GLN N N 123.102 0.3 1 41 6 6 GLN NE2 N 110.715 0.3 1 42 7 7 ILE H H 8.394 0.020 1 43 7 7 ILE HA H 4.736 0.020 1 44 7 7 ILE HB H 1.560 0.020 1 45 7 7 ILE HG12 H 1.220 0.020 2 46 7 7 ILE HG13 H 0.935 0.020 2 47 7 7 ILE HG2 H 0.454 0.020 1 48 7 7 ILE HD1 H 0.288 0.020 1 49 7 7 ILE C C 174.941 0.3 1 50 7 7 ILE CA C 58.312 0.3 1 51 7 7 ILE CB C 39.065 0.3 1 52 7 7 ILE CG1 C 27.077 0.3 1 53 7 7 ILE CG2 C 16.616 0.3 1 54 7 7 ILE CD1 C 10.231 0.3 1 55 7 7 ILE N N 125.838 0.3 1 56 8 8 LEU H H 8.329 0.020 1 57 8 8 LEU HA H 4.460 0.020 1 58 8 8 LEU HB2 H 1.513 0.020 2 59 8 8 LEU HB3 H 1.042 0.020 2 60 8 8 LEU HG H 1.201 0.020 1 61 8 8 LEU HD1 H 0.422 0.020 1 62 8 8 LEU HD2 H 0.595 0.020 1 63 8 8 LEU C C 173.965 0.3 1 64 8 8 LEU CA C 53.601 0.3 1 65 8 8 LEU CB C 44.854 0.3 1 66 8 8 LEU CG C 26.646 0.3 1 67 8 8 LEU CD1 C 25.482 0.3 1 68 8 8 LEU CD2 C 22.711 0.3 1 69 8 8 LEU N N 129.468 0.3 1 70 9 9 ILE H H 8.388 0.020 1 71 9 9 ILE HA H 4.144 0.020 1 72 9 9 ILE HB H 2.172 0.020 1 73 9 9 ILE HG12 H 1.423 0.020 2 74 9 9 ILE HG13 H 0.560 0.020 2 75 9 9 ILE HG2 H 0.768 0.020 1 76 9 9 ILE HD1 H 0.713 0.020 1 77 9 9 ILE C C 173.917 0.3 1 78 9 9 ILE CA C 61.358 0.3 1 79 9 9 ILE CB C 38.535 0.3 1 80 9 9 ILE CG1 C 27.317 0.3 1 81 9 9 ILE CG2 C 18.696 0.3 1 82 9 9 ILE CD1 C 14.681 0.3 1 83 9 9 ILE N N 127.560 0.3 1 84 10 10 VAL H H 8.445 0.020 1 85 10 10 VAL HA H 4.862 0.020 1 86 10 10 VAL HB H 2.269 0.020 1 87 10 10 VAL HG1 H 0.631 0.020 1 88 10 10 VAL HG2 H 0.470 0.020 1 89 10 10 VAL C C 173.513 0.3 1 90 10 10 VAL CA C 59.847 0.3 1 91 10 10 VAL CB C 31.193 0.3 1 92 10 10 VAL CG1 C 22.215 0.3 1 93 10 10 VAL CG2 C 20.273 0.3 1 94 10 10 VAL N N 128.725 0.3 1 95 11 11 GLU H H 8.105 0.020 1 96 11 11 GLU HA H 4.713 0.020 1 97 11 11 GLU HB2 H 2.049 0.020 2 98 11 11 GLU HB3 H 1.967 0.020 2 99 11 11 GLU HG2 H 2.272 0.020 1 100 11 11 GLU HG3 H 2.272 0.020 1 101 11 11 GLU C C 172.846 0.3 1 102 11 11 GLU CA C 54.094 0.3 1 103 11 11 GLU CB C 29.183 0.3 1 104 11 11 GLU CG C 36.568 0.3 1 105 11 11 GLU N N 125.285 0.3 1 106 12 12 ASP H H 10.199 0.020 1 107 12 12 ASP HA H 4.000 0.020 1 108 12 12 ASP HB2 H 1.849 0.020 2 109 12 12 ASP HB3 H 1.979 0.020 2 110 12 12 ASP C C 175.345 0.3 1 111 12 12 ASP CA C 54.149 0.3 1 112 12 12 ASP CB C 37.023 0.3 1 113 12 12 ASP N N 126.499 0.3 1 114 13 13 GLU H H 8.937 0.020 1 115 13 13 GLU HA H 4.269 0.020 1 116 13 13 GLU HB2 H 1.239 0.020 2 117 13 13 GLU HB3 H 2.352 0.020 2 118 13 13 GLU HG2 H 2.482 0.020 2 119 13 13 GLU HG3 H 2.708 0.020 2 120 13 13 GLU CA C 56.475 0.3 1 121 13 13 GLU CB C 32.201 0.3 1 122 13 13 GLU CG C 41.138 0.3 1 123 13 13 GLU N N 122.355 0.3 1 124 14 14 PRO HA H 4.126 0.020 1 125 14 14 PRO HB2 H 2.244 0.020 2 126 14 14 PRO HB3 H 1.817 0.020 2 127 14 14 PRO HG2 H 1.914 0.020 2 128 14 14 PRO HG3 H 1.942 0.020 2 129 14 14 PRO HD2 H 4.158 0.020 2 130 14 14 PRO HD3 H 3.884 0.020 2 131 14 14 PRO CA C 65.300 0.3 1 132 14 14 PRO CB C 32.266 0.3 1 133 14 14 PRO CG C 27.184 0.3 1 134 14 14 PRO CD C 51.561 0.3 1 135 15 15 LEU H H 8.850 0.020 1 136 15 15 LEU HA H 4.005 0.020 1 137 15 15 LEU HB2 H 1.645 0.020 2 138 15 15 LEU HB3 H 1.350 0.020 2 139 15 15 LEU HG H 1.576 0.020 1 140 15 15 LEU HD1 H 0.743 0.020 1 141 15 15 LEU HD2 H 0.789 0.020 1 142 15 15 LEU C C 179.892 0.3 1 143 15 15 LEU CA C 57.971 0.3 1 144 15 15 LEU CB C 41.224 0.3 1 145 15 15 LEU CG C 27.168 0.3 1 146 15 15 LEU CD1 C 23.064 0.3 1 147 15 15 LEU CD2 C 24.881 0.3 1 148 15 15 LEU N N 117.034 0.3 1 149 16 16 ILE H H 6.927 0.020 1 150 16 16 ILE HA H 3.718 0.020 1 151 16 16 ILE HB H 2.037 0.020 1 152 16 16 ILE HG12 H 1.198 0.020 2 153 16 16 ILE HG13 H 1.327 0.020 2 154 16 16 ILE HG2 H 0.790 0.020 1 155 16 16 ILE HD1 H 0.541 0.020 1 156 16 16 ILE C C 177.821 0.3 1 157 16 16 ILE CA C 61.758 0.3 1 158 16 16 ILE CB C 35.647 0.3 1 159 16 16 ILE CG1 C 27.285 0.3 1 160 16 16 ILE CG2 C 18.005 0.3 1 161 16 16 ILE CD1 C 10.065 0.3 1 162 16 16 ILE N N 119.050 0.3 1 163 17 17 ALA H H 7.966 0.020 1 164 17 17 ALA HA H 3.693 0.020 1 165 17 17 ALA HB H 1.240 0.020 1 166 17 17 ALA C C 178.821 0.3 1 167 17 17 ALA CA C 55.645 0.3 1 168 17 17 ALA CB C 18.210 0.3 1 169 17 17 ALA N N 122.756 0.3 1 170 18 18 MET H H 8.084 0.020 1 171 18 18 MET HA H 3.932 0.020 1 172 18 18 MET HB2 H 1.958 0.020 1 173 18 18 MET HB3 H 1.958 0.020 1 174 18 18 MET HG2 H 2.559 0.020 2 175 18 18 MET HG3 H 2.395 0.020 2 176 18 18 MET HE H 1.922 0.020 1 177 18 18 MET C C 178.035 0.3 1 178 18 18 MET CA C 58.570 0.3 1 179 18 18 MET CB C 32.808 0.3 1 180 18 18 MET CG C 31.751 0.3 1 181 18 18 MET CE C 16.787 0.3 1 182 18 18 MET N N 115.177 0.3 1 183 19 19 MET H H 7.176 0.020 1 184 19 19 MET HA H 3.789 0.020 1 185 19 19 MET HB2 H 2.098 0.020 2 186 19 19 MET HB3 H 1.887 0.020 2 187 19 19 MET HG2 H 2.318 0.020 2 188 19 19 MET HG3 H 1.996 0.020 2 189 19 19 MET HE H 1.911 0.020 1 190 19 19 MET C C 177.416 0.3 1 191 19 19 MET CA C 58.315 0.3 1 192 19 19 MET CB C 32.904 0.3 1 193 19 19 MET CG C 31.001 0.3 1 194 19 19 MET CE C 16.945 0.3 1 195 19 19 MET N N 119.207 0.3 1 196 20 20 LEU H H 7.872 0.020 1 197 20 20 LEU HA H 3.769 0.020 1 198 20 20 LEU HB2 H 1.643 0.020 2 199 20 20 LEU HB3 H 1.499 0.020 2 200 20 20 LEU HG H 1.352 0.020 1 201 20 20 LEU HD1 H 0.407 0.020 1 202 20 20 LEU HD2 H 0.405 0.020 1 203 20 20 LEU C C 178.107 0.3 1 204 20 20 LEU CA C 57.819 0.3 1 205 20 20 LEU CB C 41.581 0.3 1 206 20 20 LEU CG C 26.622 0.3 1 207 20 20 LEU CD1 C 25.015 0.3 1 208 20 20 LEU CD2 C 23.882 0.3 1 209 20 20 LEU N N 118.556 0.3 1 210 21 21 GLU H H 8.391 0.020 1 211 21 21 GLU HA H 3.425 0.020 1 212 21 21 GLU HB2 H 2.046 0.020 2 213 21 21 GLU HB3 H 1.900 0.020 2 214 21 21 GLU HG2 H 2.309 0.020 2 215 21 21 GLU HG3 H 1.863 0.020 2 216 21 21 GLU C C 177.797 0.3 1 217 21 21 GLU CA C 60.692 0.3 1 218 21 21 GLU CB C 29.327 0.3 1 219 21 21 GLU CG C 36.687 0.3 1 220 21 21 GLU N N 119.179 0.3 1 221 22 22 ASP H H 7.553 0.020 1 222 22 22 ASP HA H 4.283 0.020 1 223 22 22 ASP HB2 H 2.583 0.020 2 224 22 22 ASP HB3 H 2.491 0.020 2 225 22 22 ASP C C 178.987 0.3 1 226 22 22 ASP CA C 57.069 0.3 1 227 22 22 ASP CB C 39.914 0.3 1 228 22 22 ASP N N 117.951 0.3 1 229 23 23 PHE H H 8.077 0.020 1 230 23 23 PHE HA H 4.477 0.020 1 231 23 23 PHE HB2 H 3.153 0.020 2 232 23 23 PHE HB3 H 2.880 0.020 2 233 23 23 PHE HD1 H 6.974 0.020 1 234 23 23 PHE HD2 H 6.974 0.020 1 235 23 23 PHE HE1 H 7.195 0.020 1 236 23 23 PHE HE2 H 7.195 0.020 1 237 23 23 PHE HZ H 7.291 0.020 1 238 23 23 PHE C C 177.940 0.3 1 239 23 23 PHE CA C 57.968 0.3 1 240 23 23 PHE CB C 37.691 0.3 1 241 23 23 PHE CD1 C 129.477 0.3 1 242 23 23 PHE CE1 C 131.207 0.3 1 243 23 23 PHE CZ C 129.840 0.3 1 244 23 23 PHE N N 118.154 0.3 1 245 24 24 LEU H H 8.570 0.020 1 246 24 24 LEU HA H 3.638 0.020 1 247 24 24 LEU HB2 H 1.940 0.020 2 248 24 24 LEU HB3 H 0.844 0.020 2 249 24 24 LEU HG H 1.763 0.020 1 250 24 24 LEU HD1 H 0.516 0.020 1 251 24 24 LEU HD2 H 0.468 0.020 1 252 24 24 LEU C C 178.321 0.3 1 253 24 24 LEU CA C 58.144 0.3 1 254 24 24 LEU CB C 40.798 0.3 1 255 24 24 LEU CG C 26.541 0.3 1 256 24 24 LEU CD1 C 26.244 0.3 1 257 24 24 LEU CD2 C 23.292 0.3 1 258 24 24 LEU N N 117.000 0.3 1 259 25 25 GLU H H 7.889 0.020 1 260 25 25 GLU HA H 4.219 0.020 1 261 25 25 GLU HB2 H 2.178 0.020 2 262 25 25 GLU HB3 H 2.040 0.020 2 263 25 25 GLU HG2 H 2.486 0.020 2 264 25 25 GLU HG3 H 2.197 0.020 2 265 25 25 GLU C C 181.249 0.3 1 266 25 25 GLU CA C 59.517 0.3 1 267 25 25 GLU CB C 28.845 0.3 1 268 25 25 GLU CG C 36.109 0.3 1 269 25 25 GLU N N 117.856 0.3 1 270 26 26 VAL H H 7.831 0.020 1 271 26 26 VAL HA H 3.737 0.020 1 272 26 26 VAL HB H 2.275 0.020 1 273 26 26 VAL HG1 H 1.085 0.020 1 274 26 26 VAL HG2 H 0.921 0.020 1 275 26 26 VAL C C 177.607 0.3 1 276 26 26 VAL CA C 65.780 0.3 1 277 26 26 VAL CB C 31.252 0.3 1 278 26 26 VAL CG1 C 22.663 0.3 1 279 26 26 VAL CG2 C 21.909 0.3 1 280 26 26 VAL N N 121.594 0.3 1 281 27 27 LEU H H 7.414 0.020 1 282 27 27 LEU HA H 4.174 0.020 1 283 27 27 LEU HB2 H 1.628 0.020 2 284 27 27 LEU HB3 H 1.547 0.020 2 285 27 27 LEU HG H 1.745 0.020 1 286 27 27 LEU HD1 H 0.586 0.020 1 287 27 27 LEU HD2 H 0.704 0.020 1 288 27 27 LEU C C 175.345 0.3 1 289 27 27 LEU CA C 54.365 0.3 1 290 27 27 LEU CB C 41.208 0.3 1 291 27 27 LEU CG C 26.001 0.3 1 292 27 27 LEU CD1 C 25.537 0.3 1 293 27 27 LEU CD2 C 21.992 0.3 1 294 27 27 LEU N N 119.654 0.3 1 295 28 28 ASP H H 7.851 0.020 1 296 28 28 ASP HA H 4.315 0.020 1 297 28 28 ASP HB2 H 2.594 0.020 2 298 28 28 ASP HB3 H 2.942 0.020 2 299 28 28 ASP C C 175.345 0.3 1 300 28 28 ASP CA C 55.562 0.3 1 301 28 28 ASP CB C 38.658 0.3 1 302 28 28 ASP N N 115.452 0.3 1 303 29 29 LYS H H 8.230 0.020 1 304 29 29 LYS HA H 4.593 0.020 1 305 29 29 LYS HB2 H 1.660 0.020 2 306 29 29 LYS HB3 H 1.500 0.020 2 307 29 29 LYS HG2 H 1.053 0.020 2 308 29 29 LYS HG3 H 1.294 0.020 2 309 29 29 LYS HE2 H 2.801 0.020 2 310 29 29 LYS HE3 H 2.734 0.020 2 311 29 29 LYS C C 174.988 0.3 1 312 29 29 LYS CA C 52.897 0.3 1 313 29 29 LYS CB C 33.560 0.3 1 314 29 29 LYS CG C 24.415 0.3 1 315 29 29 LYS CE C 42.400 0.3 1 316 29 29 LYS N N 116.423 0.3 1 317 30 30 THR H H 8.800 0.020 1 318 30 30 THR HA H 4.649 0.020 1 319 30 30 THR HB H 3.775 0.020 1 320 30 30 THR HG2 H 0.946 0.020 1 321 30 30 THR CA C 59.425 0.3 1 322 30 30 THR CB C 71.102 0.3 1 323 30 30 THR CG2 C 21.096 0.3 1 324 30 30 THR N N 116.239 0.3 1 325 31 31 PRO HA H 4.965 0.020 1 326 31 31 PRO HB2 H 1.957 0.020 2 327 31 31 PRO HB3 H 2.091 0.020 2 328 31 31 PRO HG2 H 1.755 0.020 2 329 31 31 PRO HG3 H 2.239 0.020 2 330 31 31 PRO HD2 H 3.651 0.020 2 331 31 31 PRO HD3 H 3.796 0.020 2 332 31 31 PRO CA C 61.348 0.3 1 333 31 31 PRO CB C 31.042 0.3 1 334 31 31 PRO CG C 27.869 0.3 1 335 31 31 PRO CD C 50.669 0.3 1 336 32 32 VAL H H 8.457 0.020 1 337 32 32 VAL HA H 4.306 0.020 1 338 32 32 VAL HB H 2.184 0.020 1 339 32 32 VAL HG1 H 0.811 0.020 1 340 32 32 VAL HG2 H 0.562 0.020 1 341 32 32 VAL CA C 61.171 0.3 1 342 32 32 VAL CB C 30.995 0.3 1 343 32 32 VAL CG1 C 21.642 0.3 1 344 32 32 VAL CG2 C 18.266 0.3 1 345 32 32 VAL N N 119.667 0.3 1 346 33 33 GLY H H 7.350 0.020 1 347 33 33 GLY HA2 H 3.937 0.020 2 348 33 33 GLY HA3 H 3.721 0.020 2 349 33 33 GLY C C 170.966 0.3 1 350 33 33 GLY CA C 45.471 0.3 1 351 33 33 GLY N N 110.199 0.3 1 352 34 34 THR H H 8.143 0.020 1 353 34 34 THR HA H 5.462 0.020 1 354 34 34 THR HB H 3.745 0.020 1 355 34 34 THR HG2 H 0.905 0.020 1 356 34 34 THR C C 174.584 0.3 1 357 34 34 THR CA C 60.876 0.3 1 358 34 34 THR CB C 70.201 0.3 1 359 34 34 THR CG2 C 22.723 0.3 1 360 34 34 THR N N 118.728 0.3 1 361 35 35 VAL H H 8.620 0.020 1 362 35 35 VAL HA H 4.673 0.020 1 363 35 35 VAL HB H 2.067 0.020 1 364 35 35 VAL HG1 H 0.704 0.020 1 365 35 35 VAL HG2 H 0.765 0.020 1 366 35 35 VAL C C 174.203 0.3 1 367 35 35 VAL CA C 59.249 0.3 1 368 35 35 VAL CB C 35.211 0.3 1 369 35 35 VAL CG1 C 21.729 0.3 1 370 35 35 VAL CG2 C 20.110 0.3 1 371 35 35 VAL N N 119.903 0.3 1 372 36 36 ASP H H 8.152 0.020 1 373 36 36 ASP HA H 4.318 0.020 1 374 36 36 ASP HB2 H 2.831 0.020 2 375 36 36 ASP HB3 H 2.568 0.020 2 376 36 36 ASP C C 174.203 0.3 1 377 36 36 ASP CA C 52.946 0.3 1 378 36 36 ASP CB C 42.295 0.3 1 379 36 36 ASP N N 115.602 0.3 1 380 37 37 THR H H 7.104 0.020 1 381 37 37 THR HA H 4.790 0.020 1 382 37 37 THR HB H 4.438 0.020 1 383 37 37 THR HG2 H 1.160 0.020 1 384 37 37 THR C C 174.417 0.3 1 385 37 37 THR CA C 58.599 0.3 1 386 37 37 THR CB C 73.713 0.3 1 387 37 37 THR CG2 C 21.210 0.3 1 388 37 37 THR N N 105.124 0.3 1 389 38 38 VAL H H 8.690 0.020 1 390 38 38 VAL HA H 3.037 0.020 1 391 38 38 VAL HB H 1.968 0.020 1 392 38 38 VAL HG1 H 0.788 0.020 1 393 38 38 VAL HG2 H 0.685 0.020 1 394 38 38 VAL C C 176.678 0.3 1 395 38 38 VAL CA C 66.858 0.3 1 396 38 38 VAL CB C 31.269 0.3 1 397 38 38 VAL CG1 C 25.165 0.3 1 398 38 38 VAL CG2 C 21.439 0.3 1 399 38 38 VAL N N 122.793 0.3 1 400 39 39 ALA H H 9.040 0.020 1 401 39 39 ALA HA H 3.812 0.020 1 402 39 39 ALA HB H 1.231 0.020 1 403 39 39 ALA C C 181.415 0.3 1 404 39 39 ALA CA C 55.283 0.3 1 405 39 39 ALA CB C 17.832 0.3 1 406 39 39 ALA N N 120.690 0.3 1 407 40 40 GLY H H 8.334 0.020 1 408 40 40 GLY HA2 H 3.682 0.020 2 409 40 40 GLY HA3 H 3.615 0.020 2 410 40 40 GLY C C 176.678 0.3 1 411 40 40 GLY CA C 45.942 0.3 1 412 40 40 GLY N N 105.994 0.3 1 413 41 41 ALA H H 8.042 0.020 1 414 41 41 ALA HA H 3.831 0.020 1 415 41 41 ALA HB H 1.232 0.020 1 416 41 41 ALA C C 178.606 0.3 1 417 41 41 ALA CA C 55.413 0.3 1 418 41 41 ALA CB C 19.836 0.3 1 419 41 41 ALA N N 125.229 0.3 1 420 42 42 LEU H H 8.830 0.020 1 421 42 42 LEU HA H 3.631 0.020 1 422 42 42 LEU HB2 H 1.654 0.020 2 423 42 42 LEU HB3 H 1.266 0.020 2 424 42 42 LEU HG H 1.658 0.020 1 425 42 42 LEU HD1 H 0.604 0.020 1 426 42 42 LEU HD2 H 0.502 0.020 1 427 42 42 LEU C C 179.368 0.3 1 428 42 42 LEU CA C 57.845 0.3 1 429 42 42 LEU CB C 40.367 0.3 1 430 42 42 LEU CG C 26.212 0.3 1 431 42 42 LEU CD1 C 25.588 0.3 1 432 42 42 LEU CD2 C 22.571 0.3 1 433 42 42 LEU N N 117.296 0.3 1 434 43 43 ALA H H 7.373 0.020 1 435 43 43 ALA HA H 3.963 0.020 1 436 43 43 ALA HB H 1.302 0.020 1 437 43 43 ALA C C 179.868 0.3 1 438 43 43 ALA CA C 54.662 0.3 1 439 43 43 ALA CB C 17.681 0.3 1 440 43 43 ALA N N 119.779 0.3 1 441 44 44 ARG H H 7.285 0.020 1 442 44 44 ARG HA H 4.220 0.020 1 443 44 44 ARG HB2 H 1.730 0.020 2 444 44 44 ARG HB3 H 1.820 0.020 2 445 44 44 ARG HG2 H 1.585 0.020 2 446 44 44 ARG HG3 H 1.223 0.020 2 447 44 44 ARG HD2 H 3.291 0.020 2 448 44 44 ARG HD3 H 3.088 0.020 2 449 44 44 ARG HE H 7.312 0.020 1 450 44 44 ARG C C 179.654 0.3 1 451 44 44 ARG CA C 56.134 0.3 1 452 44 44 ARG CB C 28.354 0.3 1 453 44 44 ARG CG C 27.224 0.3 1 454 44 44 ARG CD C 41.048 0.3 1 455 44 44 ARG N N 116.270 0.3 1 456 44 44 ARG NE N 82.577 0.3 1 457 45 45 VAL H H 8.347 0.020 1 458 45 45 VAL HA H 3.239 0.020 1 459 45 45 VAL HB H 1.948 0.020 1 460 45 45 VAL HG1 H 0.624 0.020 1 461 45 45 VAL HG2 H 0.547 0.020 1 462 45 45 VAL C C 177.750 0.3 1 463 45 45 VAL CA C 66.250 0.3 1 464 45 45 VAL CB C 31.200 0.3 1 465 45 45 VAL CG1 C 23.034 0.3 1 466 45 45 VAL CG2 C 20.899 0.3 1 467 45 45 VAL N N 120.632 0.3 1 468 46 46 GLU H H 7.450 0.020 1 469 46 46 GLU HA H 3.779 0.020 1 470 46 46 GLU HB2 H 1.938 0.020 1 471 46 46 GLU HB3 H 1.938 0.020 1 472 46 46 GLU HG2 H 2.253 0.020 2 473 46 46 GLU HG3 H 2.150 0.020 2 474 46 46 GLU C C 177.654 0.3 1 475 46 46 GLU CA C 58.330 0.3 1 476 46 46 GLU CB C 29.073 0.3 1 477 46 46 GLU CG C 35.710 0.3 1 478 46 46 GLU N N 118.117 0.3 1 479 47 47 ASP H H 7.154 0.020 1 480 47 47 ASP HA H 4.463 0.020 1 481 47 47 ASP HB2 H 2.645 0.020 1 482 47 47 ASP HB3 H 2.645 0.020 1 483 47 47 ASP C C 177.797 0.3 1 484 47 47 ASP CA C 55.432 0.3 1 485 47 47 ASP CB C 41.206 0.3 1 486 47 47 ASP N N 117.168 0.3 1 487 48 48 GLY H H 7.360 0.020 1 488 48 48 GLY HA2 H 4.064 0.020 2 489 48 48 GLY HA3 H 3.714 0.020 2 490 48 48 GLY C C 173.751 0.3 1 491 48 48 GLY CA C 44.668 0.3 1 492 48 48 GLY N N 105.448 0.3 1 493 49 49 GLY H H 8.440 0.020 1 494 49 49 GLY HA2 H 3.821 0.020 2 495 49 49 GLY HA3 H 3.615 0.020 2 496 49 49 GLY C C 173.822 0.3 1 497 49 49 GLY CA C 46.056 0.3 1 498 49 49 GLY N N 107.178 0.3 1 499 50 50 ILE H H 7.553 0.020 1 500 50 50 ILE HA H 3.834 0.020 1 501 50 50 ILE HB H 1.443 0.020 1 502 50 50 ILE HG12 H 1.221 0.020 1 503 50 50 ILE HG13 H 1.221 0.020 1 504 50 50 ILE HG2 H 0.600 0.020 1 505 50 50 ILE HD1 H 0.525 0.020 1 506 50 50 ILE C C 174.703 0.3 1 507 50 50 ILE CA C 59.725 0.3 1 508 50 50 ILE CB C 41.051 0.3 1 509 50 50 ILE CG1 C 26.668 0.3 1 510 50 50 ILE CG2 C 19.044 0.3 1 511 50 50 ILE CD1 C 15.341 0.3 1 512 50 50 ILE N N 115.941 0.3 1 513 51 51 ASP H H 9.259 0.020 1 514 51 51 ASP HA H 4.673 0.020 1 515 51 51 ASP HB2 H 2.699 0.020 2 516 51 51 ASP HB3 H 2.496 0.020 2 517 51 51 ASP C C 175.345 0.3 1 518 51 51 ASP CA C 55.300 0.3 1 519 51 51 ASP CB C 42.405 0.3 1 520 51 51 ASP N N 124.562 0.3 1 521 52 52 ALA H H 7.655 0.020 1 522 52 52 ALA HA H 4.901 0.020 1 523 52 52 ALA HB H 1.032 0.020 1 524 52 52 ALA C C 174.774 0.3 1 525 52 52 ALA CA C 50.709 0.3 1 526 52 52 ALA CB C 22.348 0.3 1 527 52 52 ALA N N 115.771 0.3 1 528 53 53 ALA H H 7.664 0.020 1 529 53 53 ALA HA H 5.413 0.020 1 530 53 53 ALA HB H 0.920 0.020 1 531 53 53 ALA C C 174.774 0.3 1 532 53 53 ALA CA C 49.907 0.3 1 533 53 53 ALA CB C 24.076 0.3 1 534 53 53 ALA N N 117.658 0.3 1 535 54 54 ILE H H 8.185 0.020 1 536 54 54 ILE HA H 4.267 0.020 1 537 54 54 ILE HB H 1.452 0.020 1 538 54 54 ILE HG12 H 0.666 0.020 2 539 54 54 ILE HG13 H 1.190 0.020 2 540 54 54 ILE HG2 H 0.548 0.020 1 541 54 54 ILE HD1 H 0.495 0.020 1 542 54 54 ILE C C 173.275 0.3 1 543 54 54 ILE CA C 60.562 0.3 1 544 54 54 ILE CB C 38.916 0.3 1 545 54 54 ILE CG1 C 26.706 0.3 1 546 54 54 ILE CG2 C 16.872 0.3 1 547 54 54 ILE CD1 C 13.528 0.3 1 548 54 54 ILE N N 119.816 0.3 1 549 55 55 LEU H H 9.051 0.020 1 550 55 55 LEU HA H 4.614 0.020 1 551 55 55 LEU HB2 H 1.310 0.020 2 552 55 55 LEU HB3 H 1.110 0.020 2 553 55 55 LEU HG H 1.366 0.020 1 554 55 55 LEU HD1 H 0.462 0.020 1 555 55 55 LEU HD2 H 0.119 0.020 1 556 55 55 LEU C C 175.155 0.3 1 557 55 55 LEU CA C 53.153 0.3 1 558 55 55 LEU CB C 43.674 0.3 1 559 55 55 LEU CG C 26.826 0.3 1 560 55 55 LEU CD1 C 23.409 0.3 1 561 55 55 LEU CD2 C 25.446 0.3 1 562 55 55 LEU N N 127.599 0.3 1 563 56 56 ASP H H 8.622 0.020 1 564 56 56 ASP HA H 5.530 0.020 1 565 56 56 ASP HB2 H 3.269 0.020 2 566 56 56 ASP HB3 H 2.492 0.020 2 567 56 56 ASP C C 177.369 0.3 1 568 56 56 ASP CA C 53.310 0.3 1 569 56 56 ASP CB C 41.673 0.3 1 570 56 56 ASP N N 125.950 0.3 1 571 57 57 VAL H H 7.879 0.020 1 572 57 57 VAL HA H 3.548 0.020 1 573 57 57 VAL HB H 2.033 0.020 1 574 57 57 VAL HG1 H 0.749 0.020 1 575 57 57 VAL HG2 H 0.682 0.020 1 576 57 57 VAL C C 175.869 0.3 1 577 57 57 VAL CA C 66.657 0.3 1 578 57 57 VAL CB C 32.200 0.3 1 579 57 57 VAL CG1 C 22.754 0.3 1 580 57 57 VAL CG2 C 20.798 0.3 1 581 57 57 VAL N N 127.922 0.3 1 582 58 58 ASN H H 7.930 0.020 1 583 58 58 ASN HA H 4.722 0.020 1 584 58 58 ASN HB2 H 2.401 0.020 2 585 58 58 ASN HB3 H 2.933 0.020 2 586 58 58 ASN HD21 H 7.396 0.020 1 587 58 58 ASN HD22 H 6.954 0.020 1 588 58 58 ASN C C 173.584 0.3 1 589 58 58 ASN CA C 52.381 0.3 1 590 58 58 ASN CB C 39.742 0.3 1 591 58 58 ASN N N 115.299 0.3 1 592 58 58 ASN ND2 N 115.757 0.3 1 593 59 59 LEU H H 9.119 0.020 1 594 59 59 LEU HA H 4.504 0.020 1 595 59 59 LEU HB2 H 1.696 0.020 2 596 59 59 LEU HB3 H 1.584 0.020 2 597 59 59 LEU HD1 H 0.321 0.020 1 598 59 59 LEU HD2 H 0.568 0.020 1 599 59 59 LEU CA C 52.639 0.3 1 600 59 59 LEU CB C 39.989 0.3 1 601 59 59 LEU CG C 23.441 0.3 1 602 59 59 LEU CD1 C 25.039 0.3 1 603 59 59 LEU CD2 C 22.016 0.3 1 604 59 59 LEU N N 126.375 0.3 1 605 60 60 ARG H H 7.461 0.020 1 606 60 60 ARG HA H 4.003 0.020 1 607 60 60 ARG HB2 H 1.735 0.020 1 608 60 60 ARG HB3 H 1.735 0.020 1 609 60 60 ARG HG2 H 1.699 0.020 2 610 60 60 ARG HG3 H 1.529 0.020 2 611 60 60 ARG HD2 H 3.071 0.020 1 612 60 60 ARG HD3 H 3.071 0.020 1 613 60 60 ARG HE H 7.379 0.020 1 614 60 60 ARG C C 178.630 0.3 1 615 60 60 ARG CA C 58.379 0.3 1 616 60 60 ARG CB C 30.095 0.3 1 617 60 60 ARG CG C 27.055 0.3 1 618 60 60 ARG CD C 43.051 0.3 1 619 60 60 ARG N N 119.350 0.3 1 620 60 60 ARG NE N 84.311 0.3 1 621 61 61 GLY H H 9.134 0.020 1 622 61 61 GLY HA2 H 3.934 0.020 2 623 61 61 GLY HA3 H 3.718 0.020 2 624 61 61 GLY C C 175.155 0.3 1 625 61 61 GLY CA C 45.770 0.3 1 626 61 61 GLY N N 113.398 0.3 1 627 62 62 GLY H H 8.138 0.020 1 628 62 62 GLY HA2 H 4.049 0.020 2 629 62 62 GLY HA3 H 3.542 0.020 2 630 62 62 GLY C C 174.298 0.3 1 631 62 62 GLY CA C 44.929 0.3 1 632 62 62 GLY N N 107.183 0.3 1 633 63 63 GLU H H 6.658 0.020 1 634 63 63 GLU HA H 4.010 0.020 1 635 63 63 GLU HB2 H 1.867 0.020 1 636 63 63 GLU HB3 H 1.867 0.020 1 637 63 63 GLU HG2 H 2.137 0.020 1 638 63 63 GLU HG3 H 2.137 0.020 1 639 63 63 GLU C C 175.893 0.3 1 640 63 63 GLU CA C 56.305 0.3 1 641 63 63 GLU CB C 30.975 0.3 1 642 63 63 GLU CG C 36.468 0.3 1 643 63 63 GLU N N 120.967 0.3 1 644 64 64 LYS H H 8.518 0.020 1 645 64 64 LYS HA H 5.034 0.020 1 646 64 64 LYS HB2 H 1.834 0.020 1 647 64 64 LYS HB3 H 1.834 0.020 1 648 64 64 LYS HG2 H 1.535 0.020 1 649 64 64 LYS HG3 H 1.535 0.020 1 650 64 64 LYS HD2 H 1.673 0.020 1 651 64 64 LYS HD3 H 1.673 0.020 1 652 64 64 LYS HE2 H 2.887 0.020 1 653 64 64 LYS HE3 H 2.887 0.020 1 654 64 64 LYS C C 178.321 0.3 1 655 64 64 LYS CA C 54.687 0.3 1 656 64 64 LYS CB C 33.266 0.3 1 657 64 64 LYS CG C 25.193 0.3 1 658 64 64 LYS CD C 28.525 0.3 1 659 64 64 LYS CE C 42.258 0.3 1 660 64 64 LYS N N 125.480 0.3 1 661 65 65 SER H H 8.873 0.020 1 662 65 65 SER HA H 4.008 0.020 1 663 65 65 SER HB2 H 4.010 0.020 2 664 65 65 SER HB3 H 3.632 0.020 2 665 65 65 SER HG H 5.880 0.020 1 666 65 65 SER C C 175.179 0.3 1 667 65 65 SER CA C 58.021 0.3 1 668 65 65 SER CB C 63.320 0.3 1 669 65 65 SER N N 112.889 0.3 1 670 66 66 THR H H 7.285 0.020 1 671 66 66 THR HA H 4.212 0.020 1 672 66 66 THR HB H 3.729 0.020 1 673 66 66 THR HG2 H 1.295 0.020 1 674 66 66 THR CA C 66.196 0.3 1 675 66 66 THR CB C 67.125 0.3 1 676 66 66 THR CG2 C 23.800 0.3 1 677 66 66 THR N N 118.464 0.3 1 678 67 67 PRO HA H 4.440 0.020 1 679 67 67 PRO HB2 H 1.410 0.020 2 680 67 67 PRO HB3 H 2.389 0.020 2 681 67 67 PRO HG2 H 2.015 0.020 2 682 67 67 PRO HG3 H 1.973 0.020 2 683 67 67 PRO HD2 H 3.676 0.020 2 684 67 67 PRO HD3 H 3.397 0.020 2 685 67 67 PRO CA C 65.766 0.3 1 686 67 67 PRO CB C 31.351 0.3 1 687 67 67 PRO CG C 28.691 0.3 1 688 67 67 PRO CD C 50.708 0.3 1 689 68 68 VAL H H 7.874 0.020 1 690 68 68 VAL HA H 3.308 0.020 1 691 68 68 VAL HB H 2.069 0.020 1 692 68 68 VAL HG1 H 0.728 0.020 1 693 68 68 VAL HG2 H 0.487 0.020 1 694 68 68 VAL C C 176.369 0.3 1 695 68 68 VAL CA C 64.692 0.3 1 696 68 68 VAL CB C 30.841 0.3 1 697 68 68 VAL CG1 C 23.803 0.3 1 698 68 68 VAL CG2 C 21.983 0.3 1 699 68 68 VAL N N 115.468 0.3 1 700 69 69 ALA H H 6.693 0.020 1 701 69 69 ALA HA H 2.447 0.020 1 702 69 69 ALA HB H 0.382 0.020 1 703 69 69 ALA C C 178.059 0.3 1 704 69 69 ALA CA C 54.478 0.3 1 705 69 69 ALA CB C 16.856 0.3 1 706 69 69 ALA N N 122.646 0.3 1 707 70 70 GLU H H 7.797 0.020 1 708 70 70 GLU HA H 3.856 0.020 1 709 70 70 GLU HB2 H 1.941 0.020 2 710 70 70 GLU HB3 H 2.032 0.020 2 711 70 70 GLU HG2 H 2.419 0.020 2 712 70 70 GLU HG3 H 2.275 0.020 2 713 70 70 GLU C C 179.059 0.3 1 714 70 70 GLU CA C 59.356 0.3 1 715 70 70 GLU CB C 29.916 0.3 1 716 70 70 GLU CG C 36.621 0.3 1 717 70 70 GLU N N 114.064 0.3 1 718 71 71 ALA H H 7.243 0.020 1 719 71 71 ALA HA H 3.999 0.020 1 720 71 71 ALA HB H 1.248 0.020 1 721 71 71 ALA C C 180.368 0.3 1 722 71 71 ALA CA C 54.627 0.3 1 723 71 71 ALA CB C 18.459 0.3 1 724 71 71 ALA N N 122.319 0.3 1 725 72 72 LEU H H 8.135 0.020 1 726 72 72 LEU HA H 3.703 0.020 1 727 72 72 LEU HB2 H 1.579 0.020 2 728 72 72 LEU HB3 H 1.374 0.020 2 729 72 72 LEU HG H 1.435 0.020 1 730 72 72 LEU HD1 H 0.421 0.020 1 731 72 72 LEU HD2 H 0.063 0.020 1 732 72 72 LEU C C 179.368 0.3 1 733 72 72 LEU CA C 57.841 0.3 1 734 72 72 LEU CB C 40.343 0.3 1 735 72 72 LEU CG C 26.095 0.3 1 736 72 72 LEU CD1 C 23.807 0.3 1 737 72 72 LEU CD2 C 27.931 0.3 1 738 72 72 LEU N N 118.696 0.3 1 739 73 73 ALA H H 8.683 0.020 1 740 73 73 ALA HA H 4.431 0.020 1 741 73 73 ALA HB H 1.607 0.020 1 742 73 73 ALA C C 181.927 0.3 1 743 73 73 ALA CA C 54.787 0.3 1 744 73 73 ALA CB C 18.034 0.3 1 745 73 73 ALA N N 122.165 0.3 1 746 74 74 ALA H H 7.802 0.020 1 747 74 74 ALA HA H 4.050 0.020 1 748 74 74 ALA HB H 1.410 0.020 1 749 74 74 ALA C C 178.626 0.3 1 750 74 74 ALA CA C 54.434 0.3 1 751 74 74 ALA CB C 18.019 0.3 1 752 74 74 ALA N N 119.783 0.3 1 753 75 75 ARG H H 7.034 0.020 1 754 75 75 ARG HA H 4.228 0.020 1 755 75 75 ARG HB2 H 2.073 0.020 2 756 75 75 ARG HB3 H 1.317 0.020 2 757 75 75 ARG HG2 H 1.584 0.020 2 758 75 75 ARG HG3 H 1.522 0.020 2 759 75 75 ARG HD2 H 2.993 0.020 2 760 75 75 ARG HD3 H 2.700 0.020 2 761 75 75 ARG HE H 7.253 0.020 1 762 75 75 ARG C C 174.525 0.3 1 763 75 75 ARG CA C 55.111 0.3 1 764 75 75 ARG CB C 31.228 0.3 1 765 75 75 ARG CG C 27.496 0.3 1 766 75 75 ARG CD C 43.152 0.3 1 767 75 75 ARG N N 115.928 0.3 1 768 75 75 ARG NE N 84.902 0.3 1 769 76 76 ASP H H 7.903 0.020 1 770 76 76 ASP HA H 4.174 0.020 1 771 76 76 ASP HB2 H 3.011 0.020 2 772 76 76 ASP HB3 H 2.482 0.020 2 773 76 76 ASP C C 174.525 0.3 1 774 76 76 ASP CA C 55.389 0.3 1 775 76 76 ASP CB C 39.606 0.3 1 776 76 76 ASP N N 118.038 0.3 1 777 77 77 ILE H H 7.965 0.020 1 778 77 77 ILE HA H 4.365 0.020 1 779 77 77 ILE HB H 1.502 0.020 1 780 77 77 ILE HG12 H 1.487 0.020 2 781 77 77 ILE HG13 H 0.882 0.020 2 782 77 77 ILE HG2 H 0.625 0.020 1 783 77 77 ILE HD1 H 0.692 0.020 1 784 77 77 ILE CA C 58.324 0.3 1 785 77 77 ILE CB C 39.069 0.3 1 786 77 77 ILE CG1 C 27.233 0.3 1 787 77 77 ILE CG2 C 16.515 0.3 1 788 77 77 ILE CD1 C 13.775 0.3 1 789 77 77 ILE N N 120.395 0.3 1 790 78 78 PRO HA H 4.191 0.020 1 791 78 78 PRO HB2 H 2.177 0.020 2 792 78 78 PRO HB3 H 1.836 0.020 2 793 78 78 PRO HG2 H 1.923 0.020 2 794 78 78 PRO HG3 H 1.902 0.020 2 795 78 78 PRO HD2 H 3.823 0.020 2 796 78 78 PRO HD3 H 4.201 0.020 2 797 78 78 PRO CA C 62.560 0.3 1 798 78 78 PRO CB C 33.238 0.3 1 799 78 78 PRO CG C 27.286 0.3 1 800 78 78 PRO CD C 50.667 0.3 1 801 79 79 PHE H H 7.220 0.020 1 802 79 79 PHE HA H 5.413 0.020 1 803 79 79 PHE HB2 H 2.702 0.020 2 804 79 79 PHE HB3 H 2.341 0.020 2 805 79 79 PHE HD1 H 7.276 0.020 1 806 79 79 PHE HD2 H 7.276 0.020 1 807 79 79 PHE HE1 H 6.994 0.020 1 808 79 79 PHE HE2 H 6.994 0.020 1 809 79 79 PHE C C 172.280 0.3 1 810 79 79 PHE CA C 55.098 0.3 1 811 79 79 PHE CB C 42.159 0.3 1 812 79 79 PHE CD1 C 131.566 0.3 1 813 79 79 PHE CE1 C 129.484 0.3 1 814 79 79 PHE N N 111.056 0.3 1 815 80 80 VAL H H 7.757 0.020 1 816 80 80 VAL HA H 4.429 0.020 1 817 80 80 VAL HB H 1.777 0.020 1 818 80 80 VAL HG1 H 0.629 0.020 1 819 80 80 VAL HG2 H 0.682 0.020 1 820 80 80 VAL C C 175.111 0.3 1 821 80 80 VAL CA C 57.604 0.3 1 822 80 80 VAL CB C 34.774 0.3 1 823 80 80 VAL CG1 C 21.235 0.3 1 824 80 80 VAL CG2 C 21.824 0.3 1 825 80 80 VAL N N 113.855 0.3 1 826 81 81 PHE H H 8.537 0.020 1 827 81 81 PHE HA H 5.639 0.020 1 828 81 81 PHE HB2 H 2.735 0.020 1 829 81 81 PHE HB3 H 2.735 0.020 1 830 81 81 PHE HD1 H 7.278 0.020 1 831 81 81 PHE HD2 H 7.278 0.020 1 832 81 81 PHE HE1 H 7.134 0.020 1 833 81 81 PHE HE2 H 7.134 0.020 1 834 81 81 PHE HZ H 6.566 0.020 1 835 81 81 PHE C C 175.111 0.3 1 836 81 81 PHE CA C 57.377 0.3 1 837 81 81 PHE CB C 41.907 0.3 1 838 81 81 PHE CD1 C 132.258 0.3 1 839 81 81 PHE CE1 C 131.206 0.3 1 840 81 81 PHE CZ C 128.271 0.3 1 841 81 81 PHE N N 122.634 0.3 1 842 82 82 ALA H H 8.714 0.020 1 843 82 82 ALA HA H 5.711 0.020 1 844 82 82 ALA HB H 1.168 0.020 1 845 82 82 ALA C C 175.966 0.3 1 846 82 82 ALA CA C 49.743 0.3 1 847 82 82 ALA CB C 21.952 0.3 1 848 82 82 ALA N N 125.086 0.3 1 849 83 83 THR H H 7.771 0.020 1 850 83 83 THR HA H 5.039 0.020 1 851 83 83 THR HB H 4.243 0.020 1 852 83 83 THR HG2 H 0.788 0.020 1 853 83 83 THR C C 173.183 0.3 1 854 83 83 THR CA C 59.662 0.3 1 855 83 83 THR CB C 69.347 0.3 1 856 83 83 THR CG2 C 17.521 0.3 1 857 83 83 THR N N 109.998 0.3 1 858 84 84 GLY H H 8.437 0.020 1 859 84 84 GLY HA2 H 3.709 0.020 1 860 84 84 GLY HA3 H 3.709 0.020 1 861 84 84 GLY C C 174.794 0.3 1 862 84 84 GLY CA C 44.805 0.3 1 863 84 84 GLY N N 113.682 0.3 1 864 85 85 GLY H H 8.417 0.020 1 865 85 85 GLY HA2 H 4.085 0.020 2 866 85 85 GLY HA3 H 3.748 0.020 2 867 85 85 GLY C C 174.037 0.3 1 868 85 85 GLY CA C 44.639 0.3 1 869 85 85 GLY N N 110.153 0.3 1 870 86 86 SER H H 8.245 0.020 1 871 86 86 SER HA H 4.411 0.020 1 872 86 86 SER HB2 H 3.872 0.020 2 873 86 86 SER HB3 H 3.746 0.020 2 874 86 86 SER C C 174.818 0.3 1 875 86 86 SER CA C 57.599 0.3 1 876 86 86 SER CB C 63.790 0.3 1 877 86 86 SER N N 114.367 0.3 1 878 87 87 ASP H H 8.619 0.020 1 879 87 87 ASP HA H 4.229 0.020 1 880 87 87 ASP HB2 H 2.554 0.020 2 881 87 87 ASP HB3 H 2.595 0.020 2 882 87 87 ASP C C 176.039 0.3 1 883 87 87 ASP CA C 55.404 0.3 1 884 87 87 ASP CB C 40.590 0.3 1 885 87 87 ASP N N 123.089 0.3 1 886 88 88 ASP H H 8.057 0.020 1 887 88 88 ASP HA H 4.325 0.020 1 888 88 88 ASP HB2 H 2.549 0.020 2 889 88 88 ASP HB3 H 2.485 0.020 2 890 88 88 ASP C C 176.039 0.3 1 891 88 88 ASP CA C 54.312 0.3 1 892 88 88 ASP CB C 40.736 0.3 1 893 88 88 ASP N N 118.411 0.3 1 894 89 89 SER H H 7.808 0.020 1 895 89 89 SER HA H 4.142 0.020 1 896 89 89 SER HB2 H 3.733 0.020 1 897 89 89 SER HB3 H 3.733 0.020 1 898 89 89 SER C C 174.013 0.3 1 899 89 89 SER CA C 59.213 0.3 1 900 89 89 SER CB C 63.789 0.3 1 901 89 89 SER N N 114.065 0.3 1 902 90 90 VAL H H 7.271 0.020 1 903 90 90 VAL HA H 3.495 0.020 1 904 90 90 VAL HB H 1.551 0.020 1 905 90 90 VAL HG1 H 0.365 0.020 1 906 90 90 VAL HG2 H 0.249 0.020 1 907 90 90 VAL C C 175.526 0.3 1 908 90 90 VAL CA C 61.511 0.3 1 909 90 90 VAL CB C 32.572 0.3 1 910 90 90 VAL CG1 C 20.429 0.3 1 911 90 90 VAL CG2 C 20.603 0.3 1 912 90 90 VAL N N 120.853 0.3 1 913 91 91 ASP H H 8.298 0.020 1 914 91 91 ASP HA H 4.229 0.020 1 915 91 91 ASP HB2 H 2.642 0.020 2 916 91 91 ASP HB3 H 2.620 0.020 2 917 91 91 ASP C C 177.381 0.3 1 918 91 91 ASP CA C 55.224 0.3 1 919 91 91 ASP CB C 43.631 0.3 1 920 91 91 ASP N N 126.882 0.3 1 921 92 92 SER H H 8.666 0.020 1 922 92 92 SER HA H 3.777 0.020 1 923 92 92 SER HB2 H 3.795 0.020 1 924 92 92 SER HB3 H 3.795 0.020 1 925 92 92 SER C C 175.941 0.3 1 926 92 92 SER CA C 61.816 0.3 1 927 92 92 SER CB C 62.858 0.3 1 928 92 92 SER N N 121.253 0.3 1 929 93 93 ARG H H 8.803 0.020 1 930 93 93 ARG HA H 3.830 0.020 1 931 93 93 ARG HB2 H 1.004 0.020 1 932 93 93 ARG HB3 H 1.004 0.020 1 933 93 93 ARG HG2 H 1.305 0.020 1 934 93 93 ARG HG3 H 1.305 0.020 1 935 93 93 ARG HD2 H 2.991 0.020 2 936 93 93 ARG HD3 H 2.767 0.020 2 937 93 93 ARG HE H 7.415 0.020 1 938 93 93 ARG C C 177.211 0.3 1 939 93 93 ARG CA C 57.921 0.3 1 940 93 93 ARG CB C 29.851 0.3 1 941 93 93 ARG CG C 26.405 0.3 1 942 93 93 ARG CD C 43.342 0.3 1 943 93 93 ARG N N 121.432 0.3 1 944 93 93 ARG NE N 85.102 0.3 1 945 94 94 PHE H H 8.209 0.020 1 946 94 94 PHE HA H 5.191 0.020 1 947 94 94 PHE HB2 H 2.675 0.020 2 948 94 94 PHE HB3 H 3.980 0.020 2 949 94 94 PHE HD1 H 7.273 0.020 1 950 94 94 PHE HD2 H 7.273 0.020 1 951 94 94 PHE HE1 H 7.234 0.020 1 952 94 94 PHE HE2 H 7.234 0.020 1 953 94 94 PHE HZ H 6.699 0.020 1 954 94 94 PHE C C 176.429 0.3 1 955 94 94 PHE CA C 56.096 0.3 1 956 94 94 PHE CB C 40.646 0.3 1 957 94 94 PHE CD1 C 131.584 0.3 1 958 94 94 PHE CE1 C 131.243 0.3 1 959 94 94 PHE CZ C 128.038 0.3 1 960 94 94 PHE N N 115.068 0.3 1 961 95 95 ARG H H 7.239 0.020 1 962 95 95 ARG HA H 4.020 0.020 1 963 95 95 ARG HB2 H 1.855 0.020 2 964 95 95 ARG HB3 H 1.704 0.020 2 965 95 95 ARG HG2 H 1.586 0.020 1 966 95 95 ARG HG3 H 1.586 0.020 1 967 95 95 ARG HD2 H 3.075 0.020 1 968 95 95 ARG HD3 H 3.075 0.020 1 969 95 95 ARG C C 174.672 0.3 1 970 95 95 ARG CA C 57.962 0.3 1 971 95 95 ARG CB C 29.613 0.3 1 972 95 95 ARG CG C 27.186 0.3 1 973 95 95 ARG CD C 43.200 0.3 1 974 95 95 ARG N N 120.151 0.3 1 975 96 96 ASP H H 8.660 0.020 1 976 96 96 ASP HA H 4.437 0.020 1 977 96 96 ASP HB2 H 2.699 0.020 2 978 96 96 ASP HB3 H 2.464 0.020 2 979 96 96 ASP C C 176.210 0.3 1 980 96 96 ASP CA C 53.219 0.3 1 981 96 96 ASP CB C 39.609 0.3 1 982 96 96 ASP N N 116.018 0.3 1 983 97 97 ARG H H 7.341 0.020 1 984 97 97 ARG HA H 4.419 0.020 1 985 97 97 ARG HB2 H 2.032 0.020 2 986 97 97 ARG HB3 H 1.653 0.020 2 987 97 97 ARG HG2 H 1.864 0.020 1 988 97 97 ARG HG3 H 1.864 0.020 1 989 97 97 ARG CA C 52.854 0.3 1 990 97 97 ARG CB C 28.173 0.3 1 991 97 97 ARG N N 120.302 0.3 1 992 98 98 PRO HA H 4.344 0.020 1 993 98 98 PRO HB2 H 2.242 0.020 2 994 98 98 PRO HB3 H 1.638 0.020 2 995 98 98 PRO HG2 H 1.765 0.020 2 996 98 98 PRO HG3 H 1.834 0.020 2 997 98 98 PRO HD2 H 3.724 0.020 2 998 98 98 PRO HD3 H 3.472 0.020 2 999 98 98 PRO CA C 62.895 0.3 1 1000 98 98 PRO CB C 31.659 0.3 1 1001 98 98 PRO CG C 27.776 0.3 1 1002 98 98 PRO CD C 49.745 0.3 1 1003 99 99 VAL H H 8.097 0.020 1 1004 99 99 VAL HA H 4.622 0.020 1 1005 99 99 VAL HB H 1.794 0.020 1 1006 99 99 VAL HG1 H 0.884 0.020 1 1007 99 99 VAL HG2 H 0.631 0.020 1 1008 99 99 VAL C C 175.111 0.3 1 1009 99 99 VAL CA C 60.648 0.3 1 1010 99 99 VAL CB C 34.955 0.3 1 1011 99 99 VAL CG1 C 21.564 0.3 1 1012 99 99 VAL CG2 C 21.230 0.3 1 1013 99 99 VAL N N 119.002 0.3 1 1014 100 100 LEU H H 9.656 0.020 1 1015 100 100 LEU HA H 4.427 0.020 1 1016 100 100 LEU HB2 H 1.668 0.020 2 1017 100 100 LEU HB3 H 0.978 0.020 2 1018 100 100 LEU HG H 1.366 0.020 1 1019 100 100 LEU HD1 H 0.276 0.020 1 1020 100 100 LEU HD2 H 0.625 0.020 1 1021 100 100 LEU C C 174.257 0.3 1 1022 100 100 LEU CA C 52.853 0.3 1 1023 100 100 LEU CB C 43.754 0.3 1 1024 100 100 LEU CG C 26.563 0.3 1 1025 100 100 LEU CD1 C 26.092 0.3 1 1026 100 100 LEU CD2 C 23.338 0.3 1 1027 100 100 LEU N N 131.939 0.3 1 1028 101 101 GLN H H 8.449 0.020 1 1029 101 101 GLN HA H 4.506 0.020 1 1030 101 101 GLN HB2 H 1.820 0.020 2 1031 101 101 GLN HB3 H 1.912 0.020 2 1032 101 101 GLN HG2 H 2.275 0.020 1 1033 101 101 GLN HG3 H 2.275 0.020 1 1034 101 101 GLN HE21 H 6.779 0.020 1 1035 101 101 GLN HE22 H 7.427 0.020 1 1036 101 101 GLN C C 175.453 0.3 1 1037 101 101 GLN CA C 55.421 0.3 1 1038 101 101 GLN CB C 29.454 0.3 1 1039 101 101 GLN CG C 33.942 0.3 1 1040 101 101 GLN N N 125.623 0.3 1 1041 101 101 GLN NE2 N 112.139 0.3 1 1042 102 102 LYS H H 7.793 0.020 1 1043 102 102 LYS HA H 3.978 0.020 1 1044 102 102 LYS HB2 H 1.582 0.020 2 1045 102 102 LYS HB3 H 1.502 0.020 2 1046 102 102 LYS HG2 H 1.541 0.020 2 1047 102 102 LYS HG3 H 1.439 0.020 2 1048 102 102 LYS HD2 H 1.275 0.020 2 1049 102 102 LYS HD3 H 0.885 0.020 2 1050 102 102 LYS HE2 H 2.683 0.020 2 1051 102 102 LYS HE3 H 2.491 0.020 2 1052 102 102 LYS CA C 54.166 0.3 1 1053 102 102 LYS CB C 33.349 0.3 1 1054 102 102 LYS CG C 29.883 0.3 1 1055 102 102 LYS CD C 25.491 0.3 1 1056 102 102 LYS CE C 41.536 0.3 1 1057 102 102 LYS N N 122.320 0.3 1 1058 103 103 PRO HA H 4.180 0.020 1 1059 103 103 PRO HB2 H 2.157 0.020 2 1060 103 103 PRO HB3 H 1.885 0.020 2 1061 103 103 PRO HG2 H 1.790 0.020 2 1062 103 103 PRO HG3 H 1.763 0.020 2 1063 103 103 PRO HD2 H 3.488 0.020 2 1064 103 103 PRO HD3 H 3.308 0.020 2 1065 103 103 PRO CA C 61.570 0.3 1 1066 103 103 PRO CB C 34.177 0.3 1 1067 103 103 PRO CG C 24.724 0.3 1 1068 103 103 PRO CD C 50.362 0.3 1 1069 104 104 PHE H H 8.005 0.020 1 1070 104 104 PHE HA H 5.063 0.020 1 1071 104 104 PHE HB2 H 3.041 0.020 1 1072 104 104 PHE HB3 H 3.041 0.020 1 1073 104 104 PHE HD1 H 6.987 0.020 1 1074 104 104 PHE HD2 H 6.987 0.020 1 1075 104 104 PHE HE1 H 6.979 0.020 1 1076 104 104 PHE HE2 H 6.979 0.020 1 1077 104 104 PHE HZ H 7.195 0.020 1 1078 104 104 PHE C C 175.258 0.3 1 1079 104 104 PHE CA C 55.239 0.3 1 1080 104 104 PHE CB C 40.503 0.3 1 1081 104 104 PHE CD1 C 131.483 0.3 1 1082 104 104 PHE CE1 C 131.207 0.3 1 1083 104 104 PHE CZ C 130.024 0.3 1 1084 104 104 PHE N N 119.483 0.3 1 1085 105 105 THR H H 8.043 0.020 1 1086 105 105 THR HA H 4.505 0.020 1 1087 105 105 THR HB H 4.396 0.020 1 1088 105 105 THR HG2 H 1.140 0.020 1 1089 105 105 THR C C 174.452 0.3 1 1090 105 105 THR CA C 58.616 0.3 1 1091 105 105 THR CB C 72.311 0.3 1 1092 105 105 THR CG2 C 21.428 0.3 1 1093 105 105 THR N N 109.444 0.3 1 1094 106 106 MET H H 8.503 0.020 1 1095 106 106 MET HA H 3.031 0.020 1 1096 106 106 MET HB2 H 1.711 0.020 2 1097 106 106 MET HB3 H 1.364 0.020 2 1098 106 106 MET HG2 H 1.900 0.020 2 1099 106 106 MET HG3 H 2.163 0.020 2 1100 106 106 MET HE H 1.959 0.020 1 1101 106 106 MET C C 177.381 0.3 1 1102 106 106 MET CA C 59.376 0.3 1 1103 106 106 MET CB C 31.890 0.3 1 1104 106 106 MET CG C 31.125 0.3 1 1105 106 106 MET CE C 16.652 0.3 1 1106 106 106 MET N N 122.508 0.3 1 1107 107 107 ASP H H 8.175 0.020 1 1108 107 107 ASP HA H 4.180 0.020 1 1109 107 107 ASP HB2 H 2.413 0.020 2 1110 107 107 ASP HB3 H 2.338 0.020 2 1111 107 107 ASP CA C 56.758 0.3 1 1112 107 107 ASP CB C 41.020 0.3 1 1113 107 107 ASP N N 116.190 0.3 1 1114 108 108 GLY H H 7.832 0.020 1 1115 108 108 GLY HA2 H 4.001 0.020 2 1116 108 108 GLY HA3 H 3.611 0.020 2 1117 108 108 GLY C C 177.259 0.3 1 1118 108 108 GLY CA C 46.588 0.3 1 1119 108 108 GLY N N 107.802 0.3 1 1120 109 109 VAL H H 8.035 0.020 1 1121 109 109 VAL HA H 3.247 0.020 1 1122 109 109 VAL HB H 1.908 0.020 1 1123 109 109 VAL HG1 H 0.681 0.020 1 1124 109 109 VAL HG2 H 0.493 0.020 1 1125 109 109 VAL C C 177.577 0.3 1 1126 109 109 VAL CA C 66.841 0.3 1 1127 109 109 VAL CB C 31.002 0.3 1 1128 109 109 VAL CG1 C 23.897 0.3 1 1129 109 109 VAL CG2 C 21.430 0.3 1 1130 109 109 VAL N N 123.358 0.3 1 1131 110 110 ALA H H 8.323 0.020 1 1132 110 110 ALA HA H 3.757 0.020 1 1133 110 110 ALA HB H 1.380 0.020 1 1134 110 110 ALA C C 181.141 0.3 1 1135 110 110 ALA CA C 55.394 0.3 1 1136 110 110 ALA CB C 17.921 0.3 1 1137 110 110 ALA N N 121.624 0.3 1 1138 111 111 LYS H H 8.112 0.020 1 1139 111 111 LYS HA H 3.864 0.020 1 1140 111 111 LYS HB2 H 1.748 0.020 2 1141 111 111 LYS HB3 H 1.788 0.020 2 1142 111 111 LYS HG2 H 1.483 0.020 2 1143 111 111 LYS HG3 H 1.285 0.020 2 1144 111 111 LYS HD2 H 1.489 0.020 2 1145 111 111 LYS HD3 H 1.544 0.020 2 1146 111 111 LYS HE2 H 2.831 0.020 1 1147 111 111 LYS HE3 H 2.831 0.020 1 1148 111 111 LYS C C 179.139 0.3 1 1149 111 111 LYS CA C 59.297 0.3 1 1150 111 111 LYS CB C 32.500 0.3 1 1151 111 111 LYS CG C 25.773 0.3 1 1152 111 111 LYS CD C 28.866 0.3 1 1153 111 111 LYS CE C 41.962 0.3 1 1154 111 111 LYS N N 118.331 0.3 1 1155 112 112 ALA H H 7.762 0.020 1 1156 112 112 ALA HA H 4.033 0.020 1 1157 112 112 ALA HB H 1.305 0.020 1 1158 112 112 ALA C C 178.630 0.3 1 1159 112 112 ALA CA C 54.745 0.3 1 1160 112 112 ALA CB C 18.300 0.3 1 1161 112 112 ALA N N 123.463 0.3 1 1162 113 113 LEU H H 7.957 0.020 1 1163 113 113 LEU HA H 3.749 0.020 1 1164 113 113 LEU HB2 H 1.713 0.020 2 1165 113 113 LEU HB3 H 1.206 0.020 2 1166 113 113 LEU HG H 1.215 0.020 1 1167 113 113 LEU HD1 H 0.538 0.020 1 1168 113 113 LEU HD2 H 0.432 0.020 1 1169 113 113 LEU C C 180.018 0.3 1 1170 113 113 LEU CA C 57.056 0.3 1 1171 113 113 LEU CB C 40.594 0.3 1 1172 113 113 LEU CG C 27.037 0.3 1 1173 113 113 LEU CD1 C 26.404 0.3 1 1174 113 113 LEU CD2 C 21.505 0.3 1 1175 113 113 LEU N N 114.218 0.3 1 1176 114 114 ALA H H 7.763 0.020 1 1177 114 114 ALA HA H 3.939 0.020 1 1178 114 114 ALA HB H 1.334 0.020 1 1179 114 114 ALA C C 180.311 0.3 1 1180 114 114 ALA CA C 54.486 0.3 1 1181 114 114 ALA CB C 17.552 0.3 1 1182 114 114 ALA N N 120.947 0.3 1 1183 115 115 ALA H H 7.489 0.020 1 1184 115 115 ALA HA H 4.060 0.020 1 1185 115 115 ALA HB H 1.392 0.020 1 1186 115 115 ALA C C 179.261 0.3 1 1187 115 115 ALA CA C 53.730 0.3 1 1188 115 115 ALA CB C 17.719 0.3 1 1189 115 115 ALA N N 120.485 0.3 1 1190 116 116 LEU H H 7.259 0.020 1 1191 116 116 LEU HA H 3.940 0.020 1 1192 116 116 LEU HB2 H 1.840 0.020 2 1193 116 116 LEU HB3 H 1.185 0.020 2 1194 116 116 LEU HG H 1.590 0.020 1 1195 116 116 LEU HD1 H 0.554 0.020 1 1196 116 116 LEU HD2 H 0.524 0.020 1 1197 116 116 LEU C C 177.406 0.3 1 1198 116 116 LEU CA C 55.696 0.3 1 1199 116 116 LEU CB C 41.679 0.3 1 1200 116 116 LEU CG C 27.047 0.3 1 1201 116 116 LEU CD1 C 25.313 0.3 1 1202 116 116 LEU CD2 C 22.557 0.3 1 1203 116 116 LEU N N 115.835 0.3 1 1204 117 117 LEU H H 7.282 0.020 1 1205 117 117 LEU HA H 4.120 0.020 1 1206 117 117 LEU HB2 H 1.639 0.020 2 1207 117 117 LEU HB3 H 1.498 0.020 2 1208 117 117 LEU HG H 1.539 0.020 1 1209 117 117 LEU HD1 H 0.699 0.020 1 1210 117 117 LEU HD2 H 0.790 0.020 1 1211 117 117 LEU C C 176.844 0.3 1 1212 117 117 LEU CA C 54.759 0.3 1 1213 117 117 LEU CB C 41.959 0.3 1 1214 117 117 LEU CG C 26.660 0.3 1 1215 117 117 LEU CD1 C 22.827 0.3 1 1216 117 117 LEU CD2 C 25.035 0.3 1 1217 117 117 LEU N N 117.362 0.3 1 1218 118 118 VAL H H 7.204 0.020 1 1219 118 118 VAL HA H 4.159 0.020 1 1220 118 118 VAL HB H 1.973 0.020 1 1221 118 118 VAL HG1 H 0.835 0.020 1 1222 118 118 VAL HG2 H 0.870 0.020 1 1223 118 118 VAL CA C 60.242 0.3 1 1224 118 118 VAL CB C 32.205 0.3 1 1225 118 118 VAL CG1 C 20.602 0.3 1 1226 118 118 VAL N N 121.175 0.3 1 1227 119 119 PRO HA H 4.259 0.020 1 1228 119 119 PRO HB2 H 2.173 0.020 2 1229 119 119 PRO HB3 H 1.733 0.020 2 1230 119 119 PRO HG2 H 1.840 0.020 1 1231 119 119 PRO HG3 H 1.840 0.020 1 1232 119 119 PRO HD2 H 3.822 0.020 2 1233 119 119 PRO HD3 H 3.512 0.020 2 1234 119 119 PRO CA C 63.080 0.3 1 1235 119 119 PRO CB C 31.888 0.3 1 1236 119 119 PRO CG C 27.417 0.3 1 1237 119 119 PRO CD C 50.825 0.3 1 1238 120 120 ARG H H 8.457 0.020 1 1239 120 120 ARG HA H 4.180 0.020 1 1240 120 120 ARG HB2 H 1.741 0.020 2 1241 120 120 ARG HB3 H 1.638 0.020 2 1242 120 120 ARG HG2 H 1.520 0.020 2 1243 120 120 ARG HG3 H 1.567 0.020 2 1244 120 120 ARG HD2 H 3.050 0.020 1 1245 120 120 ARG HD3 H 3.050 0.020 1 1246 120 120 ARG C C 176.966 0.3 1 1247 120 120 ARG CA C 56.233 0.3 1 1248 120 120 ARG CB C 30.579 0.3 1 1249 120 120 ARG CG C 27.135 0.3 1 1250 120 120 ARG CD C 43.037 0.3 1 1251 120 120 ARG N N 122.232 0.3 1 1252 121 121 GLY H H 8.387 0.020 1 1253 121 121 GLY HA2 H 3.846 0.020 1 1254 121 121 GLY HA3 H 3.846 0.020 1 1255 121 121 GLY C C 174.037 0.3 1 1256 121 121 GLY CA C 45.098 0.3 1 1257 121 121 GLY N N 109.779 0.3 1 1258 122 122 SER H H 8.105 0.020 1 1259 122 122 SER HA H 4.344 0.020 1 1260 122 122 SER HB2 H 3.699 0.020 1 1261 122 122 SER HB3 H 3.699 0.020 1 1262 122 122 SER C C 174.648 0.3 1 1263 122 122 SER CA C 58.135 0.3 1 1264 122 122 SER CB C 63.677 0.3 1 1265 122 122 SER N N 115.421 0.3 1 1266 123 123 VAL H H 8.051 0.020 1 1267 123 123 VAL HA H 3.932 0.020 1 1268 123 123 VAL HB H 1.903 0.020 1 1269 123 123 VAL HG1 H 0.702 0.020 1 1270 123 123 VAL HG2 H 0.750 0.020 1 1271 123 123 VAL C C 175.917 0.3 1 1272 123 123 VAL CA C 62.252 0.3 1 1273 123 123 VAL CB C 32.502 0.3 1 1274 123 123 VAL CG1 C 20.878 0.3 1 1275 123 123 VAL CG2 C 20.212 0.3 1 1276 123 123 VAL N N 121.407 0.3 1 1277 124 124 GLU H H 8.277 0.020 1 1278 124 124 GLU HA H 4.041 0.020 1 1279 124 124 GLU HB2 H 1.709 0.020 2 1280 124 124 GLU HB3 H 1.734 0.020 2 1281 124 124 GLU HG2 H 2.050 0.020 2 1282 124 124 GLU HG3 H 1.989 0.020 2 1283 124 124 GLU C C 176.039 0.3 1 1284 124 124 GLU CA C 56.305 0.3 1 1285 124 124 GLU CB C 30.063 0.3 1 1286 124 124 GLU CG C 35.912 0.3 1 1287 124 124 GLU N N 123.772 0.3 1 stop_ save_