data_26821 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; apoTrpR ; _BMRB_accession_number 26821 _BMRB_flat_file_name bmr26821.str _Entry_type original _Submission_date 2016-06-20 _Accession_date 2016-06-20 _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 Gurla Swapna . . 2 Montelione Gaetano . . 3 Balasubramanian Harish . . 4 Carey Jannette . . 5 Kornhaber Gregory . . 6 NESG 'NE Struct. Genomics Consortium' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 "13C chemical shifts" 218 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-09 update BMRB 'update entry citation' 2016-07-20 original author 'original release' stop_ _Original_release_date 2016-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multiple helical conformations of the helix-turn-helix region revealed by NOE-restrained MD simulations of tryptophan aporepressor, TrpR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28120439 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harish Balasubramanian . . 2 Swapna G. V. . 3 Kornhaber Gregory J. . 4 Montelione Gaetano T. . 5 Carey Jannette . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 85 _Journal_issue 4 _Journal_ISSN 1097-0134 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 731 _Page_last 740 _Year 2017 _Details . loop_ _Keyword 'MD simulations' 'Solution NMR' apoTrpR dynamics stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name apoTrpR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TrpR, sununit 1' $apo_TrpR 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_apo_TrpR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apo_TrpR _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'trp aporepressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MAQQSPYSAAMAEQRHQEWL RFVDLLKNAYQNDLHLPLLN LMLTPDEREALGTRVRIVEE LLRGEMSQRELKNELGAGIA TITRGSNSLKAAPVELRQWL EEVLLKSD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLN 4 4 GLN 5 5 SER 6 6 PRO 7 7 TYR 8 8 SER 9 9 ALA 10 10 ALA 11 11 MET 12 12 ALA 13 13 GLU 14 14 GLN 15 15 ARG 16 16 HIS 17 17 GLN 18 18 GLU 19 19 TRP 20 20 LEU 21 21 ARG 22 22 PHE 23 23 VAL 24 24 ASP 25 25 LEU 26 26 LEU 27 27 LYS 28 28 ASN 29 29 ALA 30 30 TYR 31 31 GLN 32 32 ASN 33 33 ASP 34 34 LEU 35 35 HIS 36 36 LEU 37 37 PRO 38 38 LEU 39 39 LEU 40 40 ASN 41 41 LEU 42 42 MET 43 43 LEU 44 44 THR 45 45 PRO 46 46 ASP 47 47 GLU 48 48 ARG 49 49 GLU 50 50 ALA 51 51 LEU 52 52 GLY 53 53 THR 54 54 ARG 55 55 VAL 56 56 ARG 57 57 ILE 58 58 VAL 59 59 GLU 60 60 GLU 61 61 LEU 62 62 LEU 63 63 ARG 64 64 GLY 65 65 GLU 66 66 MET 67 67 SER 68 68 GLN 69 69 ARG 70 70 GLU 71 71 LEU 72 72 LYS 73 73 ASN 74 74 GLU 75 75 LEU 76 76 GLY 77 77 ALA 78 78 GLY 79 79 ILE 80 80 ALA 81 81 THR 82 82 ILE 83 83 THR 84 84 ARG 85 85 GLY 86 86 SER 87 87 ASN 88 88 SER 89 89 LEU 90 90 LYS 91 91 ALA 92 92 ALA 93 93 PRO 94 94 VAL 95 95 GLU 96 96 LEU 97 97 ARG 98 98 GLN 99 99 TRP 100 100 LEU 101 101 GLU 102 102 GLU 103 103 VAL 104 104 LEU 105 105 LEU 106 106 LYS 107 107 SER 108 108 ASP 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 $apo_TrpR 'E. coli' 562 Eubacteria . Escherichia coli 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 $apo_TrpR 'recombinant technology' . Escherichia coli . 'pET15 T7' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $apo_TrpR 0.5 mM '[U-100% 13C; U-100% 15N]' 'Tris-HCl buffer' 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' 'CABM, Rutgers University' . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Automated resonance assignments' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' 'Bruker Biospin' . stop_ loop_ _Task collection stop_ _Details 'Data acquisition' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'data processing' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details display save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with a 5mm cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'TROSY version of the HSQC was used' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '10 mM Tris-HCl buffer pH 5.7 and containing 100 mM NaCl, 5 mM DTT and 0.02 % NaN3.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5.7 . pH pressure 1 . atm temperature 273 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TrpR, sununit 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 1 1 MET HA H 4.918 0.020 1 2 1 1 MET HB2 H 2.224 0.020 1 3 1 1 MET HB3 H 2.224 0.020 1 4 1 1 MET CA C 55.823 0.200 1 5 1 1 MET CB C 32.896 0.200 1 6 2 2 ALA H H 8.500 0.020 1 7 2 2 ALA CA C 52.870 0.200 1 8 2 2 ALA CB C 19.073 0.200 1 9 2 2 ALA N N 125.692 0.200 1 10 3 3 GLN H H 8.398 0.020 1 11 3 3 GLN HA H 4.687 0.020 1 12 3 3 GLN HB2 H 2.424 0.020 1 13 3 3 GLN HB3 H 2.505 0.020 1 14 3 3 GLN CA C 56.196 0.200 1 15 3 3 GLN CB C 29.557 0.200 1 16 3 3 GLN CG C 35.219 0.200 1 17 3 3 GLN N N 119.325 0.200 1 18 4 4 GLN H H 8.498 0.020 1 19 4 4 GLN HA H 4.821 0.020 1 20 4 4 GLN HB2 H 2.277 0.020 1 21 4 4 GLN HB3 H 2.252 0.020 1 22 4 4 GLN CA C 55.959 0.200 1 23 4 4 GLN CB C 29.813 0.200 1 24 4 4 GLN N N 121.581 0.200 1 25 5 5 SER H H 8.533 0.020 1 26 5 5 SER CA C 59.102 0.200 1 27 5 5 SER CB C 64.091 0.200 1 28 5 5 SER N N 118.226 0.200 1 29 6 6 PRO HA H 4.764 0.020 1 30 6 6 PRO HB2 H 2.021 0.020 1 31 6 6 PRO HB3 H 2.629 0.020 1 32 6 6 PRO CA C 64.219 0.200 1 33 6 6 PRO CB C 31.453 0.200 1 34 6 6 PRO CG C 26.584 0.200 1 35 6 6 PRO CD C 50.296 0.200 1 36 7 7 TYR H H 8.158 0.020 1 37 7 7 TYR HA H 4.935 0.020 1 38 7 7 TYR HB2 H 3.217 0.020 1 39 7 7 TYR HB3 H 3.545 0.020 1 40 7 7 TYR CA C 58.470 0.200 1 41 7 7 TYR CB C 38.706 0.200 1 42 7 7 TYR N N 119.366 0.200 1 43 8 8 SER H H 8.106 0.020 1 44 8 8 SER HA H 4.719 0.020 1 45 8 8 SER HB2 H 4.344 0.020 1 46 8 8 SER HB3 H 4.424 0.020 1 47 8 8 SER CA C 58.974 0.200 1 48 8 8 SER CB C 64.247 0.200 1 49 8 8 SER N N 117.313 0.200 1 50 9 9 ALA H H 8.614 0.020 1 51 9 9 ALA HA H 4.427 0.020 1 52 9 9 ALA HB H 1.654 0.020 1 53 9 9 ALA CA C 54.430 0.200 1 54 9 9 ALA CB C 18.622 0.200 1 55 9 9 ALA N N 126.567 0.200 1 56 10 10 ALA H H 8.314 0.020 1 57 10 10 ALA HA H 4.691 0.020 1 58 10 10 ALA HB H 1.637 0.020 1 59 10 10 ALA CA C 54.341 0.200 1 60 10 10 ALA CB C 18.587 0.200 1 61 10 10 ALA N N 121.689 0.200 1 62 11 11 MET H H 8.172 0.020 1 63 11 11 MET HA H 4.693 0.020 1 64 11 11 MET HB2 H 2.672 0.020 1 65 11 11 MET HB3 H 2.268 0.020 1 66 11 11 MET CA C 57.194 0.200 1 67 11 11 MET CB C 32.174 0.200 1 68 11 11 MET N N 118.816 0.200 1 69 12 12 ALA H H 8.311 0.020 1 70 12 12 ALA HA H 4.666 0.020 1 71 12 12 ALA HB H 1.814 0.020 1 72 12 12 ALA CA C 55.097 0.200 1 73 12 12 ALA CB C 18.821 0.200 1 74 12 12 ALA N N 123.129 0.200 1 75 13 13 GLU H H 8.432 0.020 1 76 13 13 GLU HA H 4.815 0.020 1 77 13 13 GLU CA C 56.323 0.200 1 78 13 13 GLU CB C 29.594 0.200 1 79 13 13 GLU N N 119.535 0.200 1 80 17 17 GLN HA H 4.337 0.020 1 81 17 17 GLN HB2 H 2.622 0.020 1 82 17 17 GLN HB3 H 2.651 0.020 1 83 17 17 GLN CA C 59.380 0.200 1 84 17 17 GLN CB C 28.022 0.200 1 85 18 18 GLU H H 8.587 0.020 1 86 18 18 GLU HA H 4.310 0.020 1 87 18 18 GLU HB2 H 2.220 0.020 1 88 18 18 GLU HB3 H 2.410 0.020 1 89 18 18 GLU CA C 59.521 0.200 1 90 18 18 GLU CB C 28.486 0.200 1 91 18 18 GLU N N 120.533 0.200 1 92 19 19 TRP H H 8.317 0.020 1 93 19 19 TRP HA H 4.955 0.020 1 94 19 19 TRP HB2 H 3.344 0.020 1 95 19 19 TRP HB3 H 3.453 0.020 1 96 19 19 TRP HE1 H 10.230 0.020 1 97 19 19 TRP CA C 55.861 0.200 1 98 19 19 TRP CB C 29.323 0.200 1 99 19 19 TRP N N 122.699 0.200 1 100 19 19 TRP NE1 N 127.926 0.200 1 101 20 20 LEU H H 8.560 0.020 1 102 20 20 LEU HA H 3.877 0.020 1 103 20 20 LEU HB2 H 1.673 0.020 1 104 20 20 LEU HB3 H 1.673 0.020 1 105 20 20 LEU CA C 57.069 0.200 1 106 20 20 LEU CB C 40.513 0.200 1 107 20 20 LEU N N 122.482 0.200 1 108 21 21 ARG H H 8.168 0.020 1 109 21 21 ARG HA H 4.522 0.020 1 110 21 21 ARG HB2 H 2.212 0.020 1 111 21 21 ARG HB3 H 2.070 0.020 1 112 21 21 ARG HG2 H 2.104 0.020 1 113 21 21 ARG HD2 H 3.455 0.020 1 114 21 21 ARG CA C 59.940 0.200 1 115 21 21 ARG CB C 29.938 0.200 1 116 21 21 ARG CG C 26.798 0.200 1 117 21 21 ARG CD C 42.983 0.200 1 118 21 21 ARG N N 120.109 0.200 1 119 22 22 PHE H H 7.960 0.020 1 120 22 22 PHE HA H 4.220 0.020 1 121 22 22 PHE CA C 62.398 0.200 1 122 22 22 PHE CB C 37.475 0.200 1 123 22 22 PHE N N 120.596 0.200 1 124 23 23 VAL H H 8.022 0.020 1 125 23 23 VAL HA H 3.419 0.020 1 126 23 23 VAL HB H 1.997 0.020 1 127 23 23 VAL HG2 H 0.442 0.020 1 128 23 23 VAL CA C 66.946 0.200 1 129 23 23 VAL CB C 31.105 0.200 1 130 23 23 VAL CG2 C 22.221 0.200 1 131 23 23 VAL N N 119.058 0.200 1 132 24 24 ASP H H 8.292 0.020 1 133 24 24 ASP HA H 4.678 0.020 1 134 24 24 ASP HB2 H 2.828 0.020 1 135 24 24 ASP HB3 H 2.883 0.020 1 136 24 24 ASP CA C 57.631 0.200 1 137 24 24 ASP CB C 41.578 0.200 1 138 24 24 ASP N N 121.484 0.200 1 139 25 25 LEU H H 8.309 0.020 1 140 25 25 LEU HA H 4.309 0.020 1 141 25 25 LEU HB2 H 2.070 0.020 1 142 25 25 LEU HG H 1.777 0.020 1 143 25 25 LEU HD1 H 0.936 0.020 1 144 25 25 LEU HD2 H 1.121 0.020 1 145 25 25 LEU CA C 58.320 0.200 1 146 25 25 LEU CB C 42.788 0.200 1 147 25 25 LEU N N 124.352 0.200 1 148 26 26 LEU H H 8.409 0.020 1 149 26 26 LEU HA H 4.129 0.020 1 150 26 26 LEU CA C 57.443 0.200 1 151 27 27 LYS H H 7.705 0.020 1 152 27 27 LYS HA H 4.775 0.020 1 153 27 27 LYS CA C 60.366 0.200 1 154 27 27 LYS CB C 32.109 0.200 1 155 27 27 LYS N N 120.890 0.200 1 156 28 28 ASN H H 7.936 0.020 1 157 28 28 ASN HA H 4.629 0.020 1 158 28 28 ASN HB2 H 3.275 0.020 1 159 28 28 ASN HB3 H 3.309 0.020 1 160 28 28 ASN CA C 55.946 0.200 1 161 28 28 ASN CB C 38.631 0.200 1 162 28 28 ASN N N 116.882 0.200 1 163 29 29 ALA H H 9.118 0.020 1 164 29 29 ALA HA H 3.525 0.020 1 165 29 29 ALA HB H 1.340 0.020 1 166 29 29 ALA CA C 56.028 0.200 1 167 29 29 ALA CB C 17.526 0.200 1 168 29 29 ALA N N 126.601 0.200 1 169 30 30 TYR H H 8.615 0.020 1 170 30 30 TYR HA H 4.910 0.020 1 171 30 30 TYR HB2 H 2.973 0.020 1 172 30 30 TYR HB3 H 2.909 0.020 1 173 30 30 TYR CA C 62.188 0.200 1 174 30 30 TYR CB C 38.050 0.200 1 175 30 30 TYR N N 119.481 0.200 1 176 31 31 GLN H H 7.579 0.020 1 177 31 31 GLN HA H 4.268 0.020 1 178 31 31 GLN HB2 H 2.397 0.020 1 179 31 31 GLN HB3 H 2.421 0.020 1 180 31 31 GLN CA C 58.434 0.200 1 181 31 31 GLN CB C 28.380 0.200 1 182 31 31 GLN N N 117.381 0.200 1 183 32 32 ASN H H 7.508 0.020 1 184 32 32 ASN HA H 4.942 0.020 1 185 32 32 ASN HB2 H 2.704 0.020 1 186 32 32 ASN CA C 53.392 0.200 1 187 32 32 ASN CB C 40.336 0.200 1 188 32 32 ASN N N 115.702 0.200 1 189 33 33 ASP H H 8.091 0.020 1 190 33 33 ASP HA H 4.544 0.020 1 191 33 33 ASP HB2 H 3.183 0.020 1 192 33 33 ASP HB3 H 3.299 0.020 1 193 33 33 ASP CA C 56.533 0.200 1 194 33 33 ASP CB C 39.882 0.200 1 195 34 34 LEU H H 8.489 0.020 1 196 34 34 LEU CA C 53.635 0.200 1 197 34 34 LEU N N 117.999 0.200 1 198 35 35 HIS H H 9.211 0.020 1 199 35 35 HIS HA H 3.709 0.020 1 200 35 35 HIS CA C 59.823 0.200 1 201 35 35 HIS N N 120.963 0.200 1 202 36 36 LEU H H 7.613 0.020 1 203 36 36 LEU HA H 4.442 0.020 1 204 36 36 LEU CA C 59.967 0.200 1 205 36 36 LEU N N 119.528 0.200 1 206 37 37 PRO HA H 4.648 0.020 1 207 37 37 PRO HB2 H 1.647 0.020 1 208 37 37 PRO HB3 H 1.647 0.020 1 209 37 37 PRO CA C 65.601 0.200 1 210 37 37 PRO CB C 30.728 0.200 1 211 38 38 LEU H H 8.066 0.020 1 212 38 38 LEU HA H 4.448 0.020 1 213 38 38 LEU CA C 58.966 0.200 1 214 38 38 LEU N N 119.694 0.200 1 215 39 39 LEU H H 9.083 0.020 1 216 39 39 LEU HA H 4.612 0.020 1 217 39 39 LEU HB2 H 2.345 0.020 1 218 39 39 LEU HB3 H 2.157 0.020 1 219 39 39 LEU CA C 58.893 0.200 1 220 39 39 LEU CB C 41.789 0.200 1 221 39 39 LEU N N 120.731 0.200 1 222 40 40 ASN H H 8.279 0.020 1 223 40 40 ASN HB2 H 2.998 0.020 1 224 40 40 ASN HB3 H 2.980 0.020 1 225 40 40 ASN CA C 54.854 0.200 1 226 40 40 ASN CB C 37.861 0.200 1 227 40 40 ASN N N 117.089 0.200 1 228 41 41 LEU H H 7.690 0.020 1 229 41 41 LEU HA H 4.485 0.020 1 230 41 41 LEU HB2 H 2.026 0.020 1 231 41 41 LEU HD2 H 1.057 0.020 1 232 41 41 LEU CA C 57.494 0.200 1 233 41 41 LEU CB C 40.225 0.200 1 234 41 41 LEU N N 119.614 0.200 1 235 42 42 MET H H 8.295 0.020 1 236 42 42 MET HA H 4.572 0.020 1 237 42 42 MET HB2 H 2.309 0.020 1 238 42 42 MET HB3 H 2.331 0.020 1 239 42 42 MET CA C 56.172 0.200 1 240 42 42 MET CB C 32.872 0.200 1 241 42 42 MET N N 113.997 0.200 1 242 43 43 LEU H H 8.010 0.020 1 243 43 43 LEU HB2 H 1.936 0.020 1 244 43 43 LEU HG H 1.594 0.020 1 245 43 43 LEU HD2 H 1.104 0.020 1 246 43 43 LEU CA C 53.930 0.200 1 247 43 43 LEU CB C 45.167 0.200 1 248 43 43 LEU N N 117.932 0.200 1 249 44 44 THR H H 9.310 0.020 1 250 44 44 THR HA H 4.990 0.020 1 251 44 44 THR HB H 4.817 0.020 1 252 44 44 THR HG2 H 1.403 0.020 1 253 44 44 THR CA C 60.542 0.200 1 254 44 44 THR N N 114.631 0.200 1 255 45 45 PRO HA H 4.044 0.020 1 256 45 45 PRO CA C 66.675 0.200 1 257 45 45 PRO CB C 31.433 0.200 1 258 46 46 ASP H H 8.260 0.020 1 259 46 46 ASP HA H 4.513 0.020 1 260 46 46 ASP HB2 H 2.792 0.020 1 261 46 46 ASP HB3 H 2.647 0.020 1 262 46 46 ASP CA C 57.149 0.200 1 263 46 46 ASP CB C 40.181 0.200 1 264 46 46 ASP N N 115.149 0.200 1 265 47 47 GLU H H 7.756 0.020 1 266 47 47 GLU HA H 4.104 0.020 1 267 47 47 GLU HB2 H 2.600 0.020 1 268 47 47 GLU HB3 H 2.636 0.020 1 269 47 47 GLU HG2 H 2.390 0.020 1 270 47 47 GLU CA C 59.024 0.200 1 271 47 47 GLU CB C 30.444 0.200 1 272 47 47 GLU N N 123.002 0.200 1 273 48 48 ARG H H 8.066 0.020 1 274 48 48 ARG HA H 3.680 0.020 1 275 48 48 ARG CA C 60.816 0.200 1 276 48 48 ARG N N 118.351 0.200 1 277 49 49 GLU H H 7.951 0.020 1 278 49 49 GLU HA H 4.298 0.020 1 279 49 49 GLU HB2 H 2.274 0.020 1 280 49 49 GLU HB3 H 2.295 0.020 1 281 49 49 GLU CA C 59.598 0.200 1 282 49 49 GLU CB C 29.264 0.200 1 283 49 49 GLU N N 117.872 0.200 1 284 50 50 ALA H H 8.099 0.020 1 285 50 50 ALA HA H 4.347 0.020 1 286 50 50 ALA HB H 1.987 0.020 1 287 50 50 ALA CA C 55.148 0.200 1 288 50 50 ALA CB C 17.954 0.200 1 289 50 50 ALA N N 121.899 0.200 1 290 51 51 LEU H H 8.339 0.020 1 291 51 51 LEU HA H 4.114 0.020 1 292 51 51 LEU HB2 H 2.338 0.020 1 293 51 51 LEU CA C 58.991 0.200 1 294 51 51 LEU CB C 41.263 0.200 1 295 51 51 LEU N N 119.719 0.200 1 296 52 52 GLY H H 8.407 0.020 1 297 52 52 GLY HA2 H 4.151 0.020 1 298 52 52 GLY HA3 H 4.375 0.020 1 299 52 52 GLY CA C 47.612 0.200 1 300 52 52 GLY N N 105.061 0.200 1 301 53 53 THR H H 8.497 0.020 1 302 53 53 THR HA H 4.743 0.020 1 303 53 53 THR HB H 4.410 0.020 1 304 53 53 THR CA C 67.041 0.200 1 305 53 53 THR CB C 70.477 0.200 1 306 53 53 THR N N 120.174 0.200 1 307 54 54 ARG H H 8.845 0.020 1 308 54 54 ARG CA C 60.794 0.200 1 309 54 54 ARG N N 121.664 0.200 1 310 55 55 VAL H H 8.016 0.020 1 311 55 55 VAL HA H 4.725 0.020 1 312 55 55 VAL HB H 2.695 0.020 1 313 55 55 VAL CA C 67.662 0.200 1 314 55 55 VAL CB C 31.238 0.200 1 315 56 56 ARG H H 7.335 0.020 1 316 56 56 ARG CA C 58.782 0.200 1 317 56 56 ARG N N 119.494 0.200 1 318 57 57 ILE HA H 4.442 0.020 1 319 57 57 ILE HB H 2.197 0.020 1 320 57 57 ILE HG2 H 0.784 0.020 1 321 57 57 ILE HD1 H 1.044 0.020 1 322 57 57 ILE CA C 59.996 0.200 1 323 57 57 ILE CB C 37.405 0.200 1 324 57 57 ILE CG1 C 28.820 0.200 1 325 57 57 ILE CG2 C 16.860 0.200 1 326 57 57 ILE CD1 C 12.331 0.200 1 327 58 58 VAL H H 8.401 0.020 1 328 58 58 VAL HA H 3.693 0.020 1 329 58 58 VAL HB H 2.565 0.020 1 330 58 58 VAL CA C 66.011 0.200 1 331 58 58 VAL CB C 31.088 0.200 1 332 58 58 VAL CG2 C 21.544 0.200 1 333 58 58 VAL N N 118.556 0.200 1 334 59 59 GLU H H 8.723 0.020 1 335 59 59 GLU HA H 3.831 0.020 1 336 59 59 GLU CA C 60.679 0.200 1 337 59 59 GLU CB C 29.143 0.200 1 338 59 59 GLU N N 119.405 0.200 1 339 60 60 GLU H H 8.471 0.020 1 340 60 60 GLU HA H 4.591 0.020 1 341 60 60 GLU CA C 59.363 0.200 1 342 60 60 GLU CB C 28.470 0.200 1 343 60 60 GLU N N 115.548 0.200 1 344 61 61 LEU H H 9.102 0.020 1 345 61 61 LEU HA H 4.374 0.020 1 346 61 61 LEU HB2 H 2.125 0.020 1 347 61 61 LEU HG H 1.510 0.020 1 348 61 61 LEU HD1 H 0.984 0.020 1 349 61 61 LEU CA C 58.163 0.200 1 350 61 61 LEU N N 124.341 0.200 1 351 62 62 LEU HA H 4.384 0.020 1 352 62 62 LEU CA C 57.575 0.200 1 353 62 62 LEU CB C 42.621 0.200 1 354 63 63 ARG H H 8.490 0.020 1 355 63 63 ARG HA H 4.131 0.020 1 356 63 63 ARG HB2 H 2.199 0.020 1 357 63 63 ARG CA C 59.665 0.200 1 358 63 63 ARG CB C 30.277 0.200 1 359 63 63 ARG CG C 27.755 0.200 1 360 63 63 ARG CD C 42.792 0.200 1 361 63 63 ARG N N 119.487 0.200 1 362 64 64 GLY H H 7.838 0.020 1 363 64 64 GLY HA2 H 4.174 0.020 1 364 64 64 GLY HA3 H 4.613 0.020 1 365 64 64 GLY CA C 46.856 0.200 1 366 64 64 GLY N N 103.383 0.200 1 367 65 65 GLU H H 8.026 0.020 1 368 65 65 GLU HA H 4.480 0.020 1 369 65 65 GLU HB2 H 2.199 0.020 1 370 65 65 GLU HB3 H 2.212 0.020 1 371 65 65 GLU CA C 57.804 0.200 1 372 65 65 GLU CB C 31.084 0.200 1 373 65 65 GLU N N 119.497 0.200 1 374 66 66 MET H H 8.778 0.020 1 375 66 66 MET HA H 4.677 0.020 1 376 66 66 MET HB2 H 2.166 0.020 1 377 66 66 MET HB3 H 2.135 0.020 1 378 66 66 MET HG2 H 2.715 0.020 1 379 66 66 MET CA C 56.425 0.200 1 380 66 66 MET CB C 29.845 0.200 1 381 66 66 MET N N 119.324 0.200 1 382 67 67 SER H H 8.880 0.020 1 383 67 67 SER HA H 4.669 0.020 1 384 67 67 SER HB2 H 3.890 0.020 1 385 67 67 SER CA C 57.650 0.200 1 386 67 67 SER CB C 65.491 0.200 1 387 67 67 SER N N 118.448 0.200 1 388 68 68 GLN H H 8.946 0.020 1 389 68 68 GLN HA H 4.192 0.020 1 390 68 68 GLN HB2 H 2.286 0.020 1 391 68 68 GLN HB3 H 2.306 0.020 1 392 68 68 GLN CA C 59.789 0.200 1 393 68 68 GLN CB C 28.521 0.200 1 394 68 68 GLN CG C 33.367 0.200 1 395 68 68 GLN N N 120.594 0.200 1 396 69 69 ARG H H 8.342 0.020 1 397 69 69 ARG HA H 4.222 0.020 1 398 69 69 ARG HB2 H 2.047 0.020 1 399 69 69 ARG HB3 H 2.183 0.020 1 400 69 69 ARG HD2 H 3.403 0.020 1 401 69 69 ARG CA C 59.276 0.200 1 402 69 69 ARG CB C 30.185 0.200 1 403 69 69 ARG CG C 26.938 0.200 1 404 69 69 ARG CD C 42.901 0.200 1 405 69 69 ARG N N 118.574 0.200 1 406 70 70 GLU H H 7.893 0.020 1 407 70 70 GLU CA C 59.005 0.200 1 408 70 70 GLU N N 119.831 0.200 1 409 71 71 LEU H H 8.524 0.020 1 410 71 71 LEU HA H 4.402 0.020 1 411 71 71 LEU HB2 H 2.003 0.020 1 412 71 71 LEU HB3 H 1.642 0.020 1 413 71 71 LEU HG H 1.831 0.020 1 414 71 71 LEU HD1 H 1.020 0.020 1 415 71 71 LEU CA C 58.022 0.200 1 416 71 71 LEU CB C 42.529 0.200 1 417 71 71 LEU N N 121.390 0.200 1 418 72 72 LYS H H 8.115 0.020 1 419 72 72 LYS CA C 59.240 0.200 1 420 72 72 LYS N N 119.905 0.200 1 421 74 74 GLU HA H 4.418 0.020 1 422 74 74 GLU CA C 58.555 0.200 1 423 75 75 LEU H H 8.123 0.020 1 424 75 75 LEU HA H 4.740 0.020 1 425 75 75 LEU HB2 H 1.964 0.020 1 426 75 75 LEU HG H 1.749 0.020 1 427 75 75 LEU HD2 H 1.053 0.020 1 428 75 75 LEU CA C 55.327 0.200 1 429 75 75 LEU CB C 42.992 0.200 1 430 75 75 LEU CG C 29.718 0.200 1 431 75 75 LEU N N 115.622 0.200 1 432 76 76 GLY H H 8.029 0.020 1 433 76 76 GLY HA2 H 4.113 0.020 1 434 76 76 GLY HA3 H 4.113 0.020 1 435 76 76 GLY CA C 46.455 0.200 1 436 76 76 GLY N N 108.579 0.200 1 437 77 77 ALA H H 7.359 0.020 1 438 77 77 ALA HA H 4.778 0.020 1 439 77 77 ALA HB H 1.418 0.020 1 440 77 77 ALA CA C 51.253 0.200 1 441 77 77 ALA CB C 20.058 0.200 1 442 77 77 ALA N N 115.964 0.200 1 443 78 78 GLY H H 8.556 0.020 1 444 78 78 GLY HA2 H 4.122 0.020 1 445 78 78 GLY HA3 H 4.344 0.020 1 446 78 78 GLY CA C 45.060 0.200 1 447 78 78 GLY N N 106.766 0.200 1 448 79 79 ILE H H 8.396 0.020 1 449 79 79 ILE HA H 3.677 0.020 1 450 79 79 ILE HB H 2.203 0.020 1 451 79 79 ILE HG12 H 1.573 0.020 1 452 79 79 ILE HG13 H 1.573 0.020 1 453 79 79 ILE HD1 H 0.913 0.020 1 454 79 79 ILE CB C 37.321 0.200 1 455 79 79 ILE CG1 C 28.816 0.200 1 456 79 79 ILE CD1 C 13.716 0.200 1 457 80 80 ALA HB H 1.633 0.020 1 458 80 80 ALA CA C 55.281 0.200 1 459 80 80 ALA CB C 17.739 0.200 1 460 81 81 THR H H 7.729 0.020 1 461 81 81 THR HA H 4.806 0.020 1 462 81 81 THR HB H 4.202 0.020 1 463 81 81 THR HG2 H 1.142 0.020 1 464 81 81 THR CA C 65.859 0.200 1 465 81 81 THR N N 115.016 0.200 1 466 82 82 ILE H H 8.038 0.020 1 467 82 82 ILE HA H 4.605 0.020 1 468 82 82 ILE HB H 2.308 0.020 1 469 82 82 ILE HG12 H 1.437 0.020 1 470 82 82 ILE HG13 H 1.781 0.020 1 471 82 82 ILE HG2 H 1.158 0.020 1 472 82 82 ILE HD1 H 0.944 0.020 1 473 82 82 ILE CA C 65.178 0.200 1 474 82 82 ILE CB C 37.556 0.200 1 475 82 82 ILE CG1 C 28.134 0.200 1 476 82 82 ILE CG2 C 16.968 0.200 1 477 82 82 ILE CD1 C 13.091 0.200 1 478 82 82 ILE N N 123.288 0.200 1 479 83 83 THR HA H 4.442 0.020 1 480 83 83 THR CA C 66.014 0.200 1 481 84 84 ARG H H 8.225 0.020 1 482 84 84 ARG HA H 4.408 0.020 1 483 84 84 ARG HB2 H 2.157 0.020 1 484 84 84 ARG HG2 H 1.797 0.020 1 485 84 84 ARG HD2 H 3.371 0.020 1 486 84 84 ARG CA C 59.446 0.200 1 487 84 84 ARG N N 121.908 0.200 1 488 85 85 GLY H H 8.295 0.020 1 489 85 85 GLY HA2 H 4.049 0.020 1 490 85 85 GLY HA3 H 4.049 0.020 1 491 85 85 GLY CA C 47.076 0.200 1 492 85 85 GLY N N 108.404 0.200 1 493 86 86 SER H H 8.570 0.020 1 494 86 86 SER HA H 4.812 0.020 1 495 86 86 SER HB2 H 3.823 0.020 1 496 86 86 SER HB3 H 3.823 0.020 1 497 86 86 SER CA C 61.417 0.200 1 498 86 86 SER CB C 63.359 0.200 1 499 86 86 SER N N 116.389 0.200 1 500 87 87 ASN H H 8.739 0.020 1 501 87 87 ASN HA H 4.821 0.020 1 502 87 87 ASN HB2 H 3.102 0.020 1 503 87 87 ASN HB3 H 2.996 0.020 1 504 87 87 ASN CA C 55.784 0.200 1 505 87 87 ASN N N 119.883 0.200 1 506 88 88 SER CA C 62.090 0.200 1 507 89 89 LEU H H 8.461 0.020 1 508 89 89 LEU HA H 4.178 0.020 1 509 89 89 LEU HB2 H 1.851 0.020 1 510 89 89 LEU HD1 H 1.061 0.020 1 511 89 89 LEU CA C 58.082 0.200 1 512 89 89 LEU CB C 42.230 0.200 1 513 89 89 LEU N N 124.078 0.200 1 514 90 90 LYS H H 8.000 0.020 1 515 90 90 LYS HA H 4.328 0.020 1 516 90 90 LYS HB2 H 2.196 0.020 1 517 90 90 LYS CA C 59.542 0.200 1 518 90 90 LYS CB C 32.635 0.200 1 519 90 90 LYS N N 118.544 0.200 1 520 91 91 ALA H H 7.415 0.020 1 521 91 91 ALA HA H 4.696 0.020 1 522 91 91 ALA HB H 1.771 0.020 1 523 91 91 ALA CA C 52.053 0.200 1 524 91 91 ALA CB C 19.361 0.200 1 525 91 91 ALA N N 118.701 0.200 1 526 92 92 ALA H H 7.530 0.020 1 527 92 92 ALA HA H 4.857 0.020 1 528 92 92 ALA HB H 2.044 0.020 1 529 92 92 ALA CA C 50.745 0.200 1 530 92 92 ALA CB C 17.586 0.200 1 531 92 92 ALA N N 123.339 0.200 1 532 93 93 PRO HA H 4.962 0.020 1 533 93 93 PRO HB2 H 2.341 0.020 1 534 93 93 PRO HB3 H 2.865 0.020 1 535 93 93 PRO CA C 62.925 0.200 1 536 93 93 PRO CB C 32.222 0.200 1 537 94 94 VAL H H 9.028 0.020 1 538 94 94 VAL HA H 3.968 0.020 1 539 94 94 VAL HB H 2.468 0.020 1 540 94 94 VAL HG1 H 1.195 0.020 1 541 94 94 VAL HG2 H 0.699 0.020 1 542 94 94 VAL CA C 66.491 0.200 1 543 94 94 VAL CB C 31.437 0.200 1 544 94 94 VAL CG1 C 20.021 0.200 1 545 94 94 VAL CG2 C 21.869 0.200 1 546 94 94 VAL N N 125.341 0.200 1 547 95 95 GLU H H 9.813 0.020 1 548 95 95 GLU HA H 4.531 0.020 1 549 95 95 GLU HB2 H 2.167 0.020 1 550 95 95 GLU HG3 H 2.536 0.020 1 551 95 95 GLU CA C 60.322 0.200 1 552 95 95 GLU CB C 28.487 0.200 1 553 95 95 GLU CG C 33.421 0.200 1 554 95 95 GLU N N 119.004 0.200 1 555 96 96 LEU H H 7.441 0.020 1 556 96 96 LEU HB2 H 2.532 0.020 1 557 96 96 LEU HG H 1.538 0.020 1 558 96 96 LEU HD1 H 1.175 0.020 1 559 96 96 LEU HD2 H 1.330 0.020 1 560 96 96 LEU CA C 57.583 0.200 1 561 96 96 LEU CB C 42.330 0.200 1 562 96 96 LEU N N 117.503 0.200 1 563 97 97 ARG H H 8.062 0.020 1 564 97 97 ARG HA H 4.120 0.020 1 565 97 97 ARG HB2 H 2.160 0.020 1 566 97 97 ARG CA C 61.566 0.200 1 567 97 97 ARG CB C 29.927 0.200 1 568 97 97 ARG CG C 27.537 0.200 1 569 97 97 ARG CD C 42.901 0.200 1 570 97 97 ARG N N 119.877 0.200 1 571 98 98 GLN H H 8.891 0.020 1 572 98 98 GLN HA H 4.481 0.020 1 573 98 98 GLN HB2 H 2.322 0.020 1 574 98 98 GLN CA C 59.230 0.200 1 575 98 98 GLN CB C 28.538 0.200 1 576 98 98 GLN CG C 35.492 0.200 1 577 98 98 GLN N N 116.218 0.200 1 578 99 99 TRP H H 7.637 0.020 1 579 99 99 TRP HA H 4.639 0.020 1 580 99 99 TRP HE1 H 9.902 0.020 1 581 99 99 TRP CA C 62.192 0.200 1 582 99 99 TRP CB C 28.577 0.200 1 583 99 99 TRP N N 121.543 0.200 1 584 99 99 TRP NE1 N 129.290 0.200 1 585 100 100 LEU H H 9.023 0.020 1 586 100 100 LEU HA H 3.777 0.020 1 587 100 100 LEU HB2 H 2.187 0.020 1 588 100 100 LEU CA C 57.904 0.200 1 589 100 100 LEU CB C 42.807 0.200 1 590 100 100 LEU N N 117.464 0.200 1 591 101 101 GLU H H 8.190 0.020 1 592 101 101 GLU HA H 4.009 0.020 1 593 101 101 GLU HB2 H 2.390 0.020 1 594 101 101 GLU HG2 H 2.726 0.020 1 595 101 101 GLU CA C 60.390 0.200 1 596 101 101 GLU CB C 29.312 0.200 1 597 101 101 GLU CG C 33.258 0.200 1 598 101 101 GLU N N 117.482 0.200 1 599 102 102 GLU H H 7.591 0.020 1 600 102 102 GLU HA H 4.232 0.020 1 601 102 102 GLU HB2 H 2.604 0.020 1 602 102 102 GLU HB3 H 2.604 0.020 1 603 102 102 GLU HG2 H 2.505 0.020 1 604 102 102 GLU CA C 59.294 0.200 1 605 102 102 GLU CB C 29.610 0.200 1 606 102 102 GLU CG C 33.149 0.200 1 607 102 102 GLU N N 118.416 0.200 1 608 103 103 VAL H H 8.132 0.020 1 609 103 103 VAL HA H 4.043 0.020 1 610 103 103 VAL HB H 1.590 0.020 1 611 103 103 VAL HG1 H 0.089 0.020 1 612 103 103 VAL HG2 H 0.483 0.020 1 613 103 103 VAL CA C 64.577 0.200 1 614 103 103 VAL CB C 32.029 0.200 1 615 103 103 VAL CG1 C 18.929 0.200 1 616 103 103 VAL CG2 C 20.354 0.200 1 617 103 103 VAL N N 113.381 0.200 1 618 104 104 LEU H H 8.547 0.020 1 619 104 104 LEU HA H 4.488 0.020 1 620 104 104 LEU HB2 H 2.048 0.020 1 621 104 104 LEU HG H 1.506 0.020 1 622 104 104 LEU HD1 H 0.923 0.020 1 623 104 104 LEU HD2 H 1.038 0.020 1 624 104 104 LEU CA C 56.333 0.200 1 625 104 104 LEU CB C 42.435 0.200 1 626 104 104 LEU N N 117.544 0.200 1 627 105 105 LEU H H 7.207 0.020 1 628 105 105 LEU HA H 4.829 0.020 1 629 105 105 LEU HB2 H 2.378 0.020 1 630 105 105 LEU HB3 H 2.055 0.020 1 631 105 105 LEU HG H 1.513 0.020 1 632 105 105 LEU HD1 H 1.003 0.020 1 633 105 105 LEU CA C 55.349 0.200 1 634 105 105 LEU CB C 41.331 0.200 1 635 105 105 LEU N N 115.330 0.200 1 636 106 106 LYS H H 7.367 0.020 1 637 106 106 LYS HA H 4.672 0.020 1 638 106 106 LYS HB2 H 2.174 0.020 1 639 106 106 LYS HG2 H 1.552 0.020 1 640 106 106 LYS HD2 H 1.836 0.020 1 641 106 106 LYS CA C 56.669 0.200 1 642 106 106 LYS CB C 32.685 0.200 1 643 106 106 LYS CG C 24.111 0.200 1 644 106 106 LYS CD C 28.627 0.200 1 645 106 106 LYS CE C 41.675 0.200 1 646 106 106 LYS N N 119.644 0.200 1 647 107 107 SER H H 8.339 0.020 1 648 107 107 SER HA H 4.867 0.020 1 649 107 107 SER HB2 H 4.177 0.020 1 650 107 107 SER CA C 58.480 0.200 1 651 107 107 SER CB C 64.755 0.200 1 652 107 107 SER N N 117.538 0.200 1 653 108 108 ASP H H 8.138 0.020 1 654 108 108 ASP HB2 H 2.913 0.020 1 655 108 108 ASP CA C 56.167 0.200 1 656 108 108 ASP CB C 42.484 0.200 1 657 108 108 ASP N N 127.990 0.200 1 stop_ save_