data_36011 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SUMO from Plasmodium falciparum ; _BMRB_accession_number 36011 _BMRB_flat_file_name bmr36011.str _Entry_type original _Submission_date 2016-06-30 _Accession_date 2016-08-02 _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 Singh J. S. . 2 Shukla V. K. . 3 Gujrati M. . . 4 Mishra R. K. . 5 Kumar A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 470 "13C chemical shifts" 355 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-16 original BMRB . stop_ _Original_release_date 2016-08-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side-chain resonance assignments of Plasmodium falciparum SUMO ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27699617 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh 'Jai Shankar' S. . 2 Shukla 'Vaibhav Kumar' K. . 3 Gujrati Mansi . . 4 Mishra 'Ram Kumar' K. . 5 Kumar Ashutosh . . stop_ _Journal_abbreviation 'Biomol NMR Assign' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17 _Page_last 20 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PfSUMO _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 PfSUMO _Molecular_mass 10838.997 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MGDDDSAVNNNGSSPVNNQG EHIQVKVRSPDGAEVFFKIK RKTKLEKLMEVYCNRLGQSM EAVRFLYDGDRIHGDNTPEQ LGIEDGDVIDAMVQQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 ASP 4 4 ASP 5 5 ASP 6 6 SER 7 7 ALA 8 8 VAL 9 9 ASN 10 10 ASN 11 11 ASN 12 12 GLY 13 13 SER 14 14 SER 15 15 PRO 16 16 VAL 17 17 ASN 18 18 ASN 19 19 GLN 20 20 GLY 21 21 GLU 22 22 HIS 23 23 ILE 24 24 GLN 25 25 VAL 26 26 LYS 27 27 VAL 28 28 ARG 29 29 SER 30 30 PRO 31 31 ASP 32 32 GLY 33 33 ALA 34 34 GLU 35 35 VAL 36 36 PHE 37 37 PHE 38 38 LYS 39 39 ILE 40 40 LYS 41 41 ARG 42 42 LYS 43 43 THR 44 44 LYS 45 45 LEU 46 46 GLU 47 47 LYS 48 48 LEU 49 49 MET 50 50 GLU 51 51 VAL 52 52 TYR 53 53 CYS 54 54 ASN 55 55 ARG 56 56 LEU 57 57 GLY 58 58 GLN 59 59 SER 60 60 MET 61 61 GLU 62 62 ALA 63 63 VAL 64 64 ARG 65 65 PHE 66 66 LEU 67 67 TYR 68 68 ASP 69 69 GLY 70 70 ASP 71 71 ARG 72 72 ILE 73 73 HIS 74 74 GLY 75 75 ASP 76 76 ASN 77 77 THR 78 78 PRO 79 79 GLU 80 80 GLN 81 81 LEU 82 82 GLY 83 83 ILE 84 84 GLU 85 85 ASP 86 86 GLY 87 87 ASP 88 88 VAL 89 89 ILE 90 90 ASP 91 91 ALA 92 92 MET 93 93 VAL 94 94 GLN 95 95 GLN 96 96 THR 97 97 GLY 98 98 GLY 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 $entity_1 . 57267 Eukaryota . Plasmodium 'Plasmodium falciparum' 'isolate Dd2' PFDG_04583 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 '20 mM TRIS, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 50 mM sodium chloride, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_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 CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ASCEND _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCcoNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCcoNH' _Sample_label $sample_2 save_ save_3D_CCcoNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCcoNH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.2 mM pH 7 . pH pressure 1 . atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCCcoNH' '3D CCcoNH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.479 0.020 1 2 1 1 MET HA H 4.498 0.020 1 3 1 1 MET HB2 H 2.022 0.020 1 4 1 1 MET HB3 H 2.022 0.020 1 5 1 1 MET HG2 H 2.548 0.020 2 6 1 1 MET HG3 H 2.548 0.020 2 7 1 1 MET C C 176.575 0.3 1 8 1 1 MET CA C 55.443 0.3 1 9 1 1 MET CB C 32.497 0.3 1 10 1 1 MET CG C 32.912 0.3 1 11 1 1 MET N N 122.042 0.3 1 12 2 2 GLY H H 8.337 0.020 1 13 2 2 GLY HA2 H 3.899 0.020 1 14 2 2 GLY HA3 H 3.899 0.020 1 15 2 2 GLY C C 173.798 0.3 1 16 2 2 GLY CA C 45.132 0.3 1 17 2 2 GLY N N 109.774 0.3 1 18 3 3 ASP H H 8.200 0.020 1 19 3 3 ASP HA H 4.558 0.020 1 20 3 3 ASP HB2 H 2.585 0.020 1 21 3 3 ASP HB3 H 2.585 0.020 1 22 3 3 ASP C C 176.079 0.3 1 23 3 3 ASP CA C 54.322 0.3 1 24 3 3 ASP CB C 41.219 0.3 1 25 3 3 ASP N N 120.414 0.3 1 26 4 4 ASP H H 8.281 0.020 1 27 4 4 ASP HA H 4.546 0.020 1 28 4 4 ASP HB2 H 2.645 0.020 1 29 4 4 ASP HB3 H 2.645 0.020 1 30 4 4 ASP C C 176.277 0.3 1 31 4 4 ASP CA C 54.322 0.3 1 32 4 4 ASP CB C 41.097 0.3 1 33 4 4 ASP N N 120.177 0.3 1 34 5 5 ASP H H 8.288 0.020 1 35 5 5 ASP HA H 4.546 0.020 1 36 5 5 ASP HB2 H 2.645 0.020 1 37 5 5 ASP HB3 H 2.645 0.020 1 38 5 5 ASP C C 176.731 0.3 1 39 5 5 ASP CA C 54.572 0.3 1 40 5 5 ASP CB C 40.873 0.3 1 41 5 5 ASP N N 121.481 0.3 1 42 6 6 SER H H 8.203 0.020 1 43 6 6 SER HA H 4.294 0.020 1 44 6 6 SER HB2 H 3.852 0.020 1 45 6 6 SER HB3 H 3.852 0.020 1 46 6 6 SER C C 174.690 0.3 1 47 6 6 SER CA C 59.151 0.3 1 48 6 6 SER CB C 63.616 0.3 1 49 6 6 SER N N 115.987 0.3 1 50 7 7 ALA H H 8.141 0.020 1 51 7 7 ALA HA H 4.270 0.020 1 52 7 7 ALA HB H 1.342 0.020 1 53 7 7 ALA C C 177.921 0.3 1 54 7 7 ALA CA C 52.755 0.3 1 55 7 7 ALA CB C 18.906 0.3 1 56 7 7 ALA N N 125.295 0.3 1 57 8 8 VAL H H 7.835 0.020 1 58 8 8 VAL HA H 3.995 0.020 1 59 8 8 VAL HB H 1.987 0.020 1 60 8 8 VAL HG1 H 0.845 0.020 1 61 8 8 VAL HG2 H 0.845 0.020 1 62 8 8 VAL C C 175.952 0.3 1 63 8 8 VAL CA C 62.481 0.3 1 64 8 8 VAL CB C 32.395 0.3 1 65 8 8 VAL CG1 C 20.699 0.3 1 66 8 8 VAL CG2 C 21.114 0.3 1 67 8 8 VAL N N 117.891 0.3 1 68 9 9 ASN H H 8.290 0.020 1 69 9 9 ASN HA H 4.628 0.020 1 70 9 9 ASN HB2 H 2.704 0.020 1 71 9 9 ASN HB3 H 2.704 0.020 1 72 9 9 ASN C C 174.931 0.3 1 73 9 9 ASN CA C 52.678 0.3 1 74 9 9 ASN CB C 38.781 0.3 1 75 9 9 ASN N N 121.292 0.3 1 76 10 10 ASN H H 8.340 0.020 1 77 10 10 ASN HA H 4.678 0.020 1 78 10 10 ASN HB2 H 2.752 0.020 1 79 10 10 ASN HB3 H 2.752 0.020 1 80 10 10 ASN C C 175.138 0.3 1 81 10 10 ASN CA C 53.137 0.3 1 82 10 10 ASN CB C 38.701 0.3 1 83 10 10 ASN N N 119.503 0.3 1 84 11 11 ASN H H 8.396 0.020 1 85 11 11 ASN HA H 4.654 0.020 1 86 11 11 ASN HB2 H 2.800 0.020 1 87 11 11 ASN HB3 H 2.800 0.020 1 88 11 11 ASN C C 175.816 0.3 1 89 11 11 ASN CA C 53.376 0.3 1 90 11 11 ASN CB C 38.626 0.3 1 91 11 11 ASN N N 118.992 0.3 1 92 12 12 GLY H H 8.319 0.020 1 93 12 12 GLY HA2 H 3.936 0.020 1 94 12 12 GLY HA3 H 3.936 0.020 1 95 12 12 GLY C C 174.180 0.3 1 96 12 12 GLY CA C 45.294 0.3 1 97 12 12 GLY N N 109.002 0.3 1 98 13 13 SER H H 8.179 0.020 1 99 13 13 SER HA H 4.439 0.020 1 100 13 13 SER HB2 H 3.805 0.020 1 101 13 13 SER HB3 H 3.805 0.020 1 102 13 13 SER C C 174.221 0.3 1 103 13 13 SER CA C 58.256 0.3 1 104 13 13 SER CB C 63.905 0.3 1 105 13 13 SER N N 115.697 0.3 1 106 14 14 SER H H 8.258 0.020 1 107 14 14 SER HA H 4.724 0.020 1 108 14 14 SER HB2 H 3.792 0.020 1 109 14 14 SER HB3 H 3.792 0.020 1 110 14 14 SER C C 173.018 0.3 1 111 14 14 SER CA C 56.393 0.3 1 112 14 14 SER CB C 63.797 0.3 1 113 14 14 SER N N 118.732 0.3 1 114 15 15 PRO C C 176.929 0.3 1 115 15 15 PRO CA C 63.214 0.3 1 116 15 15 PRO CB C 31.907 0.3 1 117 15 15 PRO CG C 27.050 0.3 1 118 16 16 VAL H H 8.103 0.020 1 119 16 16 VAL HA H 3.993 0.020 1 120 16 16 VAL HB H 1.958 0.020 1 121 16 16 VAL HG1 H 0.845 0.020 1 122 16 16 VAL HG2 H 0.845 0.020 1 123 16 16 VAL C C 175.894 0.3 1 124 16 16 VAL CA C 62.301 0.3 1 125 16 16 VAL CB C 32.388 0.3 1 126 16 16 VAL CG1 C 20.625 0.3 1 127 16 16 VAL CG2 C 21.039 0.3 1 128 16 16 VAL N N 119.628 0.3 1 129 17 17 ASN H H 8.387 0.020 1 130 17 17 ASN HA H 4.990 0.020 1 131 17 17 ASN HB2 H 2.736 0.020 1 132 17 17 ASN HB3 H 2.736 0.020 1 133 17 17 ASN C C 174.925 0.3 1 134 17 17 ASN CA C 52.971 0.3 1 135 17 17 ASN CB C 38.856 0.3 1 136 17 17 ASN N N 121.845 0.3 1 137 18 18 ASN H H 8.349 0.020 1 138 18 18 ASN HA H 4.762 0.020 1 139 18 18 ASN HB2 H 2.277 0.020 2 140 18 18 ASN HB3 H 1.895 0.020 2 141 18 18 ASN C C 176.290 0.3 1 142 18 18 ASN CA C 52.971 0.3 1 143 18 18 ASN CB C 38.712 0.3 1 144 18 18 ASN N N 119.735 0.3 1 145 19 19 GLN H H 8.372 0.020 1 146 19 19 GLN HA H 4.271 0.020 1 147 19 19 GLN HB2 H 2.118 0.020 2 148 19 19 GLN HB3 H 1.950 0.020 2 149 19 19 GLN HG2 H 2.333 0.020 1 150 19 19 GLN HG3 H 2.333 0.020 1 151 19 19 GLN C C 176.621 0.3 1 152 19 19 GLN CA C 56.368 0.3 1 153 19 19 GLN CB C 29.132 0.3 1 154 19 19 GLN CG C 33.700 0.3 1 155 19 19 GLN N N 120.684 0.3 1 156 20 20 GLY H H 8.392 0.020 1 157 20 20 GLY HA2 H 3.972 0.020 2 158 20 20 GLY HA3 H 3.972 0.020 2 159 20 20 GLY C C 174.176 0.3 1 160 20 20 GLY CA C 45.285 0.3 1 161 20 20 GLY N N 109.233 0.3 1 162 21 21 GLU H H 8.353 0.020 1 163 21 21 GLU HA H 4.193 0.020 1 164 21 21 GLU HB2 H 1.926 0.020 2 165 21 21 GLU HB3 H 1.931 0.020 2 166 21 21 GLU HG2 H 2.142 0.020 1 167 21 21 GLU HG3 H 2.142 0.020 1 168 21 21 GLU C C 176.290 0.3 1 169 21 21 GLU CA C 57.100 0.3 1 170 21 21 GLU CB C 30.594 0.3 1 171 21 21 GLU CG C 36.315 0.3 1 172 21 21 GLU N N 119.398 0.3 1 173 22 22 HIS H H 8.154 0.020 1 174 22 22 HIS HA H 4.948 0.020 1 175 22 22 HIS HB2 H 2.833 0.020 2 176 22 22 HIS HB3 H 2.785 0.020 2 177 22 22 HIS C C 175.255 0.3 1 178 22 22 HIS CA C 56.801 0.3 1 179 22 22 HIS CB C 32.422 0.3 1 180 22 22 HIS N N 117.822 0.3 1 181 23 23 ILE H H 9.071 0.020 1 182 23 23 ILE HA H 4.604 0.020 1 183 23 23 ILE HB H 1.597 0.020 1 184 23 23 ILE HG12 H 1.268 0.020 1 185 23 23 ILE HG13 H 1.268 0.020 1 186 23 23 ILE HG2 H 0.849 0.020 1 187 23 23 ILE HD1 H 0.410 0.020 1 188 23 23 ILE C C 173.647 0.3 1 189 23 23 ILE CA C 59.893 0.3 1 190 23 23 ILE CB C 42.283 0.3 1 191 23 23 ILE CG1 C 24.211 0.3 1 192 23 23 ILE CG2 C 18.383 0.3 1 193 23 23 ILE CD1 C 14.498 0.3 1 194 23 23 ILE N N 115.510 0.3 1 195 24 24 GLN H H 9.092 0.020 1 196 24 24 GLN HA H 5.478 0.020 1 197 24 24 GLN HB2 H 1.876 0.020 1 198 24 24 GLN HB3 H 1.876 0.020 1 199 24 24 GLN HG2 H 2.239 0.020 2 200 24 24 GLN HG3 H 2.119 0.020 2 201 24 24 GLN C C 175.431 0.3 1 202 24 24 GLN CA C 54.492 0.3 1 203 24 24 GLN CB C 31.147 0.3 1 204 24 24 GLN CG C 35.269 0.3 1 205 24 24 GLN N N 121.775 0.3 1 206 25 25 VAL H H 8.890 0.020 1 207 25 25 VAL HA H 4.903 0.020 1 208 25 25 VAL HB H 1.855 0.020 1 209 25 25 VAL HG1 H 0.650 0.020 2 210 25 25 VAL HG2 H 0.605 0.020 2 211 25 25 VAL C C 173.846 0.3 1 212 25 25 VAL CA C 62.466 0.3 1 213 25 25 VAL CB C 32.355 0.3 1 214 25 25 VAL CG1 C 20.699 0.3 1 215 25 25 VAL CG2 C 20.774 0.3 1 216 25 25 VAL N N 119.255 0.3 1 217 26 26 LYS H H 8.369 0.020 1 218 26 26 LYS HA H 4.975 0.020 1 219 26 26 LYS HB2 H 1.318 0.020 2 220 26 26 LYS HB3 H 1.187 0.020 2 221 26 26 LYS HG2 H 0.739 0.020 1 222 26 26 LYS HG3 H 0.739 0.020 1 223 26 26 LYS HD2 H 0.879 0.020 1 224 26 26 LYS HD3 H 0.879 0.020 1 225 26 26 LYS HE2 H 2.618 0.020 1 226 26 26 LYS HE3 H 2.618 0.020 1 227 26 26 LYS C C 174.903 0.3 1 228 26 26 LYS CA C 54.052 0.3 1 229 26 26 LYS CB C 34.839 0.3 1 230 26 26 LYS CG C 24.286 0.3 1 231 26 26 LYS CD C 29.217 0.3 1 232 26 26 LYS CE C 42.666 0.3 1 233 26 26 LYS N N 121.105 0.3 1 234 27 27 VAL H H 9.106 0.020 1 235 27 27 VAL HA H 5.119 0.020 1 236 27 27 VAL HB H 1.804 0.020 1 237 27 27 VAL HG1 H 0.643 0.020 2 238 27 27 VAL HG2 H 0.042 0.020 2 239 27 27 VAL C C 175.652 0.3 1 240 27 27 VAL CA C 60.598 0.3 1 241 27 27 VAL CB C 32.391 0.3 1 242 27 27 VAL CG1 C 21.745 0.3 1 243 27 27 VAL CG2 C 21.745 0.3 1 244 27 27 VAL N N 122.633 0.3 1 245 28 28 ARG H H 9.096 0.020 1 246 28 28 ARG HA H 5.386 0.020 1 247 28 28 ARG HB2 H 1.816 0.020 1 248 28 28 ARG HB3 H 1.816 0.020 1 249 28 28 ARG HG2 H 1.457 0.020 1 250 28 28 ARG HG3 H 1.457 0.020 1 251 28 28 ARG HD2 H 3.176 0.020 2 252 28 28 ARG HD3 H 3.093 0.020 2 253 28 28 ARG C C 174.683 0.3 1 254 28 28 ARG CA C 54.173 0.3 1 255 28 28 ARG CB C 34.737 0.3 1 256 28 28 ARG CG C 26.228 0.3 1 257 28 28 ARG CD C 43.339 0.3 1 258 28 28 ARG N N 130.585 0.3 1 259 29 29 SER H H 8.734 0.020 1 260 29 29 SER HA H 5.389 0.020 1 261 29 29 SER HB2 H 4.301 0.020 2 262 29 29 SER HB3 H 3.990 0.020 2 263 29 29 SER C C 175.749 0.3 1 264 29 29 SER CA C 55.966 0.3 1 265 29 29 SER CB C 63.214 0.3 1 266 29 29 SER N N 121.521 0.3 1 267 30 30 PRO HA H 4.337 0.020 1 268 30 30 PRO HB2 H 2.423 0.020 1 269 30 30 PRO HB3 H 2.423 0.020 1 270 30 30 PRO HG2 H 2.166 0.020 2 271 30 30 PRO HG3 H 1.926 0.020 2 272 30 30 PRO C C 176.797 0.3 1 273 30 30 PRO CA C 65.455 0.3 1 274 30 30 PRO CB C 31.683 0.3 1 275 30 30 PRO CG C 28.321 0.3 1 276 30 30 PRO CD C 45.132 0.3 1 277 31 31 ASP H H 7.932 0.020 1 278 31 31 ASP HA H 4.444 0.020 1 279 31 31 ASP HB2 H 2.824 0.020 2 280 31 31 ASP HB3 H 2.656 0.020 2 281 31 31 ASP C C 176.621 0.3 1 282 31 31 ASP CA C 53.500 0.3 1 283 31 31 ASP CB C 39.981 0.3 1 284 31 31 ASP N N 113.521 0.3 1 285 32 32 GLY H H 8.373 0.020 1 286 32 32 GLY HA2 H 4.271 0.020 2 287 32 32 GLY HA3 H 3.505 0.020 2 288 32 32 GLY C C 173.978 0.3 1 289 32 32 GLY CA C 44.708 0.3 1 290 32 32 GLY N N 108.989 0.3 1 291 33 33 ALA H H 7.630 0.020 1 292 33 33 ALA HA H 4.271 0.020 1 293 33 33 ALA HB H 1.347 0.020 1 294 33 33 ALA C C 176.995 0.3 1 295 33 33 ALA CA C 52.736 0.3 1 296 33 33 ALA CB C 18.887 0.3 1 297 33 33 ALA N N 124.507 0.3 1 298 34 34 GLU H H 8.349 0.020 1 299 34 34 GLU HA H 5.167 0.020 1 300 34 34 GLU HB2 H 1.814 0.020 1 301 34 34 GLU HB3 H 1.814 0.020 1 302 34 34 GLU HG2 H 2.343 0.020 1 303 34 34 GLU HG3 H 2.343 0.020 1 304 34 34 GLU C C 175.740 0.3 1 305 34 34 GLU CA C 54.782 0.3 1 306 34 34 GLU CB C 32.276 0.3 1 307 34 34 GLU CG C 36.581 0.3 1 308 34 34 GLU N N 119.194 0.3 1 309 35 35 VAL H H 8.492 0.020 1 310 35 35 VAL HA H 4.269 0.020 1 311 35 35 VAL HB H 2.020 0.020 1 312 35 35 VAL HG1 H 0.999 0.020 2 313 35 35 VAL HG2 H 0.751 0.020 2 314 35 35 VAL C C 174.286 0.3 1 315 35 35 VAL CA C 60.897 0.3 1 316 35 35 VAL CB C 34.740 0.3 1 317 35 35 VAL CG1 C 22.907 0.3 1 318 35 35 VAL CG2 C 20.890 0.3 1 319 35 35 VAL N N 122.177 0.3 1 320 36 36 PHE H H 8.555 0.020 1 321 36 36 PHE HA H 5.179 0.020 1 322 36 36 PHE HB2 H 2.820 0.020 1 323 36 36 PHE HB3 H 2.820 0.020 1 324 36 36 PHE C C 175.718 0.3 1 325 36 36 PHE CA C 57.236 0.3 1 326 36 36 PHE CB C 40.798 0.3 1 327 36 36 PHE N N 124.831 0.3 1 328 37 37 PHE H H 9.081 0.020 1 329 37 37 PHE HA H 4.756 0.020 1 330 37 37 PHE HB2 H 2.845 0.020 2 331 37 37 PHE HB3 H 2.510 0.020 2 332 37 37 PHE C C 174.044 0.3 1 333 37 37 PHE CA C 57.236 0.3 1 334 37 37 PHE CB C 44.385 0.3 1 335 37 37 PHE N N 118.930 0.3 1 336 38 38 LYS H H 8.591 0.020 1 337 38 38 LYS HA H 5.274 0.020 1 338 38 38 LYS HB2 H 1.613 0.020 2 339 38 38 LYS HB3 H 1.565 0.020 2 340 38 38 LYS HG2 H 1.101 0.020 1 341 38 38 LYS HG3 H 1.101 0.020 1 342 38 38 LYS HD2 H 1.388 0.020 1 343 38 38 LYS HD3 H 1.388 0.020 1 344 38 38 LYS HE2 H 2.596 0.020 1 345 38 38 LYS HE3 H 2.596 0.020 1 346 38 38 LYS C C 176.114 0.3 1 347 38 38 LYS CA C 55.294 0.3 1 348 38 38 LYS CB C 33.429 0.3 1 349 38 38 LYS CG C 25.033 0.3 1 350 38 38 LYS CD C 29.142 0.3 1 351 38 38 LYS N N 122.713 0.3 1 352 39 39 ILE H H 9.178 0.020 1 353 39 39 ILE HA H 4.903 0.020 1 354 39 39 ILE HB H 1.244 0.020 1 355 39 39 ILE HG12 H 1.244 0.020 1 356 39 39 ILE HG13 H 1.244 0.020 1 357 39 39 ILE HG2 H 0.742 0.020 1 358 39 39 ILE HD1 H 0.560 0.020 1 359 39 39 ILE C C 173.912 0.3 1 360 39 39 ILE CA C 59.179 0.3 1 361 39 39 ILE CB C 41.994 0.3 1 362 39 39 ILE N N 120.755 0.3 1 363 40 40 LYS H H 8.454 0.020 1 364 40 40 LYS HA H 4.588 0.020 1 365 40 40 LYS C C 178.669 0.3 1 366 40 40 LYS CA C 56.190 0.3 1 367 40 40 LYS CB C 38.704 0.3 1 368 40 40 LYS CG C 21.205 0.3 1 369 40 40 LYS N N 122.122 0.3 1 370 41 41 ARG H H 8.410 0.020 1 371 41 41 ARG HA H 4.688 0.020 1 372 41 41 ARG C C 176.913 0.3 1 373 41 41 ARG CA C 53.137 0.3 1 374 41 41 ARG CB C 32.837 0.3 1 375 41 41 ARG N N 119.761 0.3 1 376 42 42 LYS HA H 4.391 0.020 1 377 42 42 LYS HB2 H 2.046 0.020 1 378 42 42 LYS HB3 H 2.046 0.020 1 379 42 42 LYS HG2 H 1.268 0.020 1 380 42 42 LYS HG3 H 1.268 0.020 1 381 42 42 LYS HD2 H 1.556 0.020 1 382 42 42 LYS HD3 H 1.556 0.020 1 383 42 42 LYS HE2 H 2.931 0.020 1 384 42 42 LYS HE3 H 2.931 0.020 1 385 42 42 LYS C C 175.960 0.3 1 386 42 42 LYS CA C 55.679 0.3 1 387 42 42 LYS CB C 32.572 0.3 1 388 42 42 LYS CD C 26.045 0.3 1 389 42 42 LYS CE C 40.839 0.3 1 390 43 43 THR H H 7.076 0.020 1 391 43 43 THR HA H 4.217 0.020 1 392 43 43 THR HB H 3.966 0.020 1 393 43 43 THR HG2 H 1.373 0.020 1 394 43 43 THR C C 173.471 0.3 1 395 43 43 THR CA C 62.634 0.3 1 396 43 43 THR CB C 69.888 0.3 1 397 43 43 THR CG2 C 22.044 0.3 1 398 43 43 THR N N 117.426 0.3 1 399 44 44 LYS H H 8.448 0.020 1 400 44 44 LYS HA H 3.999 0.020 1 401 44 44 LYS HB2 H 2.306 0.020 1 402 44 44 LYS HB3 H 2.306 0.020 1 403 44 44 LYS HG2 H 1.505 0.020 1 404 44 44 LYS HG3 H 1.505 0.020 1 405 44 44 LYS HD2 H 1.744 0.020 1 406 44 44 LYS HD3 H 1.744 0.020 1 407 44 44 LYS HE2 H 2.927 0.020 1 408 44 44 LYS HE3 H 2.927 0.020 1 409 44 44 LYS C C 178.669 0.3 1 410 44 44 LYS CA C 57.685 0.3 1 411 44 44 LYS CB C 32.206 0.3 1 412 44 44 LYS CG C 21.447 0.3 1 413 44 44 LYS CD C 25.855 0.3 1 414 44 44 LYS N N 125.035 0.3 1 415 45 45 LEU H H 8.675 0.020 1 416 45 45 LEU HA H 3.910 0.020 1 417 45 45 LEU HB2 H 1.639 0.020 2 418 45 45 LEU HB3 H 1.364 0.020 2 419 45 45 LEU HG H 1.029 0.020 1 420 45 45 LEU HD1 H 0.538 0.020 2 421 45 45 LEU HD2 H 0.395 0.020 2 422 45 45 LEU C C 177.039 0.3 1 423 45 45 LEU CA C 56.937 0.3 1 424 45 45 LEU CB C 41.994 0.3 1 425 45 45 LEU N N 123.364 0.3 1 426 46 46 GLU H H 8.773 0.020 1 427 46 46 GLU HA H 3.799 0.020 1 428 46 46 GLU HB2 H 1.783 0.020 1 429 46 46 GLU HB3 H 1.783 0.020 1 430 46 46 GLU HG2 H 2.058 0.020 1 431 46 46 GLU HG3 H 2.058 0.020 1 432 46 46 GLU C C 176.621 0.3 1 433 46 46 GLU CA C 59.702 0.3 1 434 46 46 GLU CB C 29.292 0.3 1 435 46 46 GLU CG C 34.896 0.3 1 436 46 46 GLU N N 120.541 0.3 1 437 47 47 LYS H H 7.476 0.020 1 438 47 47 LYS HA H 4.102 0.020 1 439 47 47 LYS HB2 H 1.819 0.020 1 440 47 47 LYS HB3 H 1.819 0.020 1 441 47 47 LYS HD2 H 1.481 0.020 2 442 47 47 LYS HD3 H 1.445 0.020 2 443 47 47 LYS HE2 H 2.943 0.020 1 444 47 47 LYS HE3 H 2.943 0.020 1 445 47 47 LYS C C 178.383 0.3 1 446 47 47 LYS CA C 58.357 0.3 1 447 47 47 LYS CB C 30.861 0.3 1 448 47 47 LYS CD C 24.211 0.3 1 449 47 47 LYS N N 116.374 0.3 1 450 48 48 LEU H H 7.163 0.020 1 451 48 48 LEU HA H 3.601 0.020 1 452 48 48 LEU HB2 H 1.340 0.020 1 453 48 48 LEU HB3 H 1.340 0.020 1 454 48 48 LEU HG H 1.340 0.020 1 455 48 48 LEU HD1 H 0.320 0.020 2 456 48 48 LEU HD2 H 0.084 0.020 2 457 48 48 LEU C C 177.524 0.3 1 458 48 48 LEU CA C 58.133 0.3 1 459 48 48 LEU CB C 41.172 0.3 1 460 48 48 LEU CD1 C 26.494 0.3 1 461 48 48 LEU N N 121.791 0.3 1 462 49 49 MET H H 7.809 0.020 1 463 49 49 MET HA H 4.628 0.020 1 464 49 49 MET HB2 H 2.111 0.020 1 465 49 49 MET HB3 H 2.111 0.020 1 466 49 49 MET HG2 H 2.638 0.020 2 467 49 49 MET HG3 H 2.638 0.020 2 468 49 49 MET C C 177.590 0.3 1 469 49 49 MET CA C 59.418 0.3 1 470 49 49 MET CB C 31.974 0.3 1 471 49 49 MET CG C 32.239 0.3 1 472 49 49 MET N N 117.457 0.3 1 473 50 50 GLU H H 8.362 0.020 1 474 50 50 GLU HA H 3.958 0.020 1 475 50 50 GLU HB2 H 2.147 0.020 2 476 50 50 GLU HB3 H 2.064 0.020 2 477 50 50 GLU HG2 H 2.369 0.020 2 478 50 50 GLU HG3 H 2.369 0.020 2 479 50 50 GLU C C 179.065 0.3 1 480 50 50 GLU CA C 59.851 0.3 1 481 50 50 GLU CB C 29.890 0.3 1 482 50 50 GLU CG C 35.867 0.3 1 483 50 50 GLU N N 120.018 0.3 1 484 51 51 VAL H H 7.834 0.020 1 485 51 51 VAL HA H 3.745 0.020 1 486 51 51 VAL HB H 2.190 0.020 1 487 51 51 VAL HG1 H 1.140 0.020 2 488 51 51 VAL HG2 H 1.125 0.020 2 489 51 51 VAL C C 178.845 0.3 1 490 51 51 VAL CA C 66.352 0.3 1 491 51 51 VAL CB C 31.608 0.3 1 492 51 51 VAL CG1 C 23.314 0.3 1 493 51 51 VAL CG2 C 21.222 0.3 1 494 51 51 VAL N N 119.650 0.3 1 495 52 52 TYR H H 8.668 0.020 1 496 52 52 TYR HA H 3.994 0.020 1 497 52 52 TYR HB2 H 3.194 0.020 2 498 52 52 TYR HB3 H 2.977 0.020 2 499 52 52 TYR C C 177.524 0.3 1 500 52 52 TYR CA C 63.288 0.3 1 501 52 52 TYR CB C 38.482 0.3 1 502 52 52 TYR N N 121.285 0.3 1 503 53 53 CYS H H 8.682 0.020 1 504 53 53 CYS HA H 3.791 0.020 1 505 53 53 CYS HB2 H 3.168 0.020 2 506 53 53 CYS HB3 H 2.967 0.020 2 507 53 53 CYS C C 177.149 0.3 1 508 53 53 CYS CA C 65.605 0.3 1 509 53 53 CYS CB C 25.407 0.3 1 510 53 53 CYS N N 116.396 0.3 1 511 54 54 ASN H H 8.319 0.020 1 512 54 54 ASN HA H 4.457 0.020 1 513 54 54 ASN HB2 H 2.953 0.020 2 514 54 54 ASN HB3 H 2.797 0.020 2 515 54 54 ASN C C 178.427 0.3 1 516 54 54 ASN CA C 56.340 0.3 1 517 54 54 ASN CB C 38.258 0.3 1 518 54 54 ASN N N 118.418 0.3 1 519 55 55 ARG H H 8.026 0.020 1 520 55 55 ARG HA H 3.970 0.020 1 521 55 55 ARG HB2 H 1.867 0.020 1 522 55 55 ARG HB3 H 1.867 0.020 1 523 55 55 ARG HG2 H 1.603 0.020 1 524 55 55 ARG HG3 H 1.603 0.020 1 525 55 55 ARG HD2 H 3.087 0.020 1 526 55 55 ARG HD3 H 3.087 0.020 1 527 55 55 ARG C C 177.942 0.3 1 528 55 55 ARG CA C 58.656 0.3 1 529 55 55 ARG CB C 29.367 0.3 1 530 55 55 ARG CG C 27.241 0.3 1 531 55 55 ARG CD C 43.413 0.3 1 532 55 55 ARG N N 120.818 0.3 1 533 56 56 LEU H H 7.408 0.020 1 534 56 56 LEU HA H 4.090 0.020 1 535 56 56 LEU HB2 H 1.493 0.020 1 536 56 56 LEU HB3 H 1.493 0.020 1 537 56 56 LEU HG H 1.373 0.020 1 538 56 56 LEU HD1 H 0.587 0.020 1 539 56 56 LEU HD2 H 0.587 0.020 1 540 56 56 LEU C C 177.634 0.3 1 541 56 56 LEU CA C 54.771 0.3 1 542 56 56 LEU CB C 42.816 0.3 1 543 56 56 LEU CG C 26.303 0.3 1 544 56 56 LEU CD1 C 27.241 0.3 1 545 56 56 LEU CD2 C 25.108 0.3 1 546 56 56 LEU N N 117.503 0.3 1 547 57 57 GLY H H 7.858 0.020 1 548 57 57 GLY HA2 H 3.918 0.020 2 549 57 57 GLY HA3 H 3.835 0.020 2 550 57 57 GLY C C 174.727 0.3 1 551 57 57 GLY CA C 46.107 0.3 1 552 57 57 GLY N N 108.801 0.3 1 553 58 58 GLN H H 7.663 0.020 1 554 58 58 GLN HA H 4.509 0.020 1 555 58 58 GLN HB2 H 1.256 0.020 2 556 58 58 GLN HB3 H 1.258 0.020 2 557 58 58 GLN HG2 H 2.106 0.020 2 558 58 58 GLN HG3 H 2.107 0.020 2 559 58 58 GLN C C 175.079 0.3 1 560 58 58 GLN CA C 53.052 0.3 1 561 58 58 GLN CB C 31.982 0.3 1 562 58 58 GLN CG C 32.804 0.3 1 563 58 58 GLN N N 116.505 0.3 1 564 59 59 SER H H 8.499 0.020 1 565 59 59 SER HA H 4.433 0.020 1 566 59 59 SER HB2 H 4.026 0.020 2 567 59 59 SER HB3 H 3.835 0.020 2 568 59 59 SER C C 175.497 0.3 1 569 59 59 SER CA C 57.311 0.3 1 570 59 59 SER CB C 63.961 0.3 1 571 59 59 SER N N 116.477 0.3 1 572 60 60 MET H H 8.809 0.020 1 573 60 60 MET HA H 4.634 0.020 1 574 60 60 MET HB2 H 2.087 0.020 1 575 60 60 MET HB3 H 2.087 0.020 1 576 60 60 MET HG2 H 2.656 0.020 2 577 60 60 MET HG3 H 2.721 0.020 2 578 60 60 MET C C 178.272 0.3 1 579 60 60 MET CA C 58.506 0.3 1 580 60 60 MET CB C 32.804 0.3 1 581 60 60 MET CG C 32.206 0.3 1 582 60 60 MET N N 123.028 0.3 1 583 61 61 GLU H H 8.333 0.020 1 584 61 61 GLU HA H 4.116 0.020 1 585 61 61 GLU HB2 H 1.927 0.020 2 586 61 61 GLU HB3 H 2.001 0.020 2 587 61 61 GLU HG2 H 2.250 0.020 1 588 61 61 GLU HG3 H 2.250 0.020 1 589 61 61 GLU C C 177.039 0.3 1 590 61 61 GLU CA C 58.147 0.3 1 591 61 61 GLU CB C 28.918 0.3 1 592 61 61 GLU CG C 36.241 0.3 1 593 61 61 GLU N N 114.901 0.3 1 594 62 62 ALA H H 7.656 0.020 1 595 62 62 ALA HA H 4.343 0.020 1 596 62 62 ALA HB H 1.509 0.020 1 597 62 62 ALA C C 175.938 0.3 1 598 62 62 ALA CA C 52.389 0.3 1 599 62 62 ALA CB C 20.475 0.3 1 600 62 62 ALA N N 120.648 0.3 1 601 63 63 VAL H H 7.100 0.020 1 602 63 63 VAL HA H 4.383 0.020 1 603 63 63 VAL HB H 1.810 0.020 1 604 63 63 VAL HG1 H 0.795 0.020 2 605 63 63 VAL HG2 H 0.042 0.020 2 606 63 63 VAL C C 174.330 0.3 1 607 63 63 VAL CA C 61.271 0.3 1 608 63 63 VAL CB C 33.551 0.3 1 609 63 63 VAL CG1 C 21.521 0.3 1 610 63 63 VAL CG2 C 22.534 0.3 1 611 63 63 VAL N N 118.179 0.3 1 612 64 64 ARG H H 8.529 0.020 1 613 64 64 ARG HA H 4.437 0.020 1 614 64 64 ARG HB2 H 1.537 0.020 2 615 64 64 ARG HB3 H 1.485 0.020 2 616 64 64 ARG HD2 H 3.017 0.020 1 617 64 64 ARG HD3 H 3.017 0.020 1 618 64 64 ARG C C 173.625 0.3 1 619 64 64 ARG CA C 54.098 0.3 1 620 64 64 ARG CB C 32.206 0.3 1 621 64 64 ARG CG C 27.050 0.3 1 622 64 64 ARG CD C 43.189 0.3 1 623 64 64 ARG N N 125.751 0.3 1 624 65 65 PHE H H 8.851 0.020 1 625 65 65 PHE HA H 5.238 0.020 1 626 65 65 PHE HB2 H 2.716 0.020 2 627 65 65 PHE HB3 H 2.387 0.020 2 628 65 65 PHE C C 174.749 0.3 1 629 65 65 PHE CA C 56.564 0.3 1 630 65 65 PHE CB C 41.023 0.3 1 631 65 65 PHE N N 122.047 0.3 1 632 66 66 LEU H H 9.490 0.020 1 633 66 66 LEU HA H 5.163 0.020 1 634 66 66 LEU HB2 H 1.581 0.020 1 635 66 66 LEU HB3 H 1.581 0.020 1 636 66 66 LEU HG H 1.233 0.020 1 637 66 66 LEU HD1 H 0.655 0.020 2 638 66 66 LEU HD2 H 0.568 0.020 2 639 66 66 LEU C C 175.387 0.3 1 640 66 66 LEU CA C 53.799 0.3 1 641 66 66 LEU CB C 46.327 0.3 1 642 66 66 LEU CD1 C 27.913 0.3 1 643 66 66 LEU CD2 C 24.925 0.3 1 644 66 66 LEU N N 122.889 0.3 1 645 67 67 TYR H H 8.914 0.020 1 646 67 67 TYR HA H 5.011 0.020 1 647 67 67 TYR HB2 H 2.782 0.020 2 648 67 67 TYR HB3 H 2.722 0.020 2 649 67 67 TYR C C 175.299 0.3 1 650 67 67 TYR CA C 56.863 0.3 1 651 67 67 TYR CB C 41.247 0.3 1 652 67 67 TYR N N 119.503 0.3 1 653 68 68 ASP H H 9.074 0.020 1 654 68 68 ASP HA H 3.898 0.020 1 655 68 68 ASP HB2 H 2.690 0.020 2 656 68 68 ASP HB3 H 1.525 0.020 2 657 68 68 ASP C C 175.630 0.3 1 658 68 68 ASP CA C 54.472 0.3 1 659 68 68 ASP CB C 39.379 0.3 1 660 68 68 ASP N N 131.019 0.3 1 661 69 69 GLY H H 8.389 0.020 1 662 69 69 GLY HA2 H 4.090 0.020 2 663 69 69 GLY HA3 H 3.338 0.020 2 664 69 69 GLY C C 173.317 0.3 1 665 69 69 GLY CA C 45.281 0.3 1 666 69 69 GLY N N 101.887 0.3 1 667 70 70 ASP H H 7.645 0.020 1 668 70 70 ASP HA H 5.001 0.020 1 669 70 70 ASP HB2 H 2.585 0.020 1 670 70 70 ASP HB3 H 2.585 0.020 1 671 70 70 ASP C C 174.925 0.3 1 672 70 70 ASP CA C 52.604 0.3 1 673 70 70 ASP CB C 43.264 0.3 1 674 70 70 ASP N N 120.678 0.3 1 675 71 71 ARG H H 8.541 0.020 1 676 71 71 ARG HA H 4.517 0.020 1 677 71 71 ARG HB2 H 1.735 0.020 2 678 71 71 ARG HB3 H 1.673 0.020 2 679 71 71 ARG HD2 H 3.159 0.020 1 680 71 71 ARG HD3 H 3.159 0.020 1 681 71 71 ARG C C 176.400 0.3 1 682 71 71 ARG CA C 56.713 0.3 1 683 71 71 ARG CB C 30.188 0.3 1 684 71 71 ARG CG C 26.976 0.3 1 685 71 71 ARG N N 122.973 0.3 1 686 72 72 ILE H H 8.461 0.020 1 687 72 72 ILE HA H 4.592 0.020 1 688 72 72 ILE HB H 2.650 0.020 1 689 72 72 ILE HG12 H 2.650 0.020 1 690 72 72 ILE HG13 H 2.650 0.020 1 691 72 72 ILE C C 173.868 0.3 1 692 72 72 ILE CA C 60.225 0.3 1 693 72 72 ILE CB C 41.097 0.3 1 694 72 72 ILE N N 121.886 0.3 1 695 73 73 HIS H H 8.283 0.020 1 696 73 73 HIS HA H 4.768 0.020 1 697 73 73 HIS HB2 H 3.132 0.020 2 698 73 73 HIS HB3 H 2.907 0.020 2 699 73 73 HIS C C 176.290 0.3 1 700 73 73 HIS CA C 55.219 0.3 1 701 73 73 HIS CB C 33.625 0.3 1 702 73 73 HIS N N 120.880 0.3 1 703 74 74 GLY H H 8.781 0.020 1 704 74 74 GLY HA2 H 3.802 0.020 2 705 74 74 GLY HA3 H 3.536 0.020 2 706 74 74 GLY C C 173.647 0.3 1 707 74 74 GLY CA C 47.056 0.3 1 708 74 74 GLY N N 108.871 0.3 1 709 75 75 ASP H H 8.694 0.020 1 710 75 75 ASP HA H 4.568 0.020 1 711 75 75 ASP HB2 H 2.630 0.020 1 712 75 75 ASP HB3 H 2.630 0.020 1 713 75 75 ASP C C 176.929 0.3 1 714 75 75 ASP CA C 54.375 0.3 1 715 75 75 ASP CB C 40.724 0.3 1 716 75 75 ASP N N 115.334 0.3 1 717 76 76 ASN H H 7.828 0.020 1 718 76 76 ASN HA H 5.154 0.020 1 719 76 76 ASN HB2 H 2.836 0.020 2 720 76 76 ASN HB3 H 2.581 0.020 2 721 76 76 ASN C C 174.066 0.3 1 722 76 76 ASN CA C 53.426 0.3 1 723 76 76 ASN CB C 41.247 0.3 1 724 76 76 ASN N N 116.899 0.3 1 725 77 77 THR H H 7.601 0.020 1 726 77 77 THR HA H 5.023 0.020 1 727 77 77 THR HB H 4.353 0.020 1 728 77 77 THR HG2 H 0.861 0.020 1 729 77 77 THR C C 174.186 0.3 1 730 77 77 THR CA C 57.964 0.3 1 731 77 77 THR CB C 69.704 0.3 1 732 77 77 THR N N 108.059 0.3 1 733 79 79 GLU C C 178.669 0.3 1 734 79 79 GLU CA C 58.895 0.3 1 735 79 79 GLU CB C 29.805 0.3 1 736 79 79 GLU CG C 35.787 0.3 1 737 80 80 GLN H H 7.837 0.020 1 738 80 80 GLN HA H 3.948 0.020 1 739 80 80 GLN HB2 H 2.223 0.020 2 740 80 80 GLN HB3 H 2.166 0.020 2 741 80 80 GLN HG2 H 2.462 0.020 1 742 80 80 GLN HG3 H 2.462 0.020 1 743 80 80 GLN C C 177.964 0.3 1 744 80 80 GLN CA C 58.297 0.3 1 745 80 80 GLN CB C 28.608 0.3 1 746 80 80 GLN CG C 33.319 0.3 1 747 80 80 GLN N N 119.886 0.3 1 748 81 81 LEU H H 7.288 0.020 1 749 81 81 LEU HA H 4.282 0.020 1 750 81 81 LEU HB2 H 1.627 0.020 1 751 81 81 LEU HB3 H 1.627 0.020 1 752 81 81 LEU HG H 1.457 0.020 1 753 81 81 LEU HD1 H 0.847 0.020 2 754 81 81 LEU HD2 H 0.640 0.020 2 755 81 81 LEU C C 176.643 0.3 1 756 81 81 LEU CA C 54.632 0.3 1 757 81 81 LEU CB C 44.013 0.3 1 758 81 81 LEU CG C 27.017 0.3 1 759 81 81 LEU CD1 C 22.235 0.3 1 760 81 81 LEU CD2 C 22.235 0.3 1 761 81 81 LEU N N 115.275 0.3 1 762 82 82 GLY H H 7.774 0.020 1 763 82 82 GLY HA2 H 4.043 0.020 2 764 82 82 GLY HA3 H 3.708 0.020 2 765 82 82 GLY C C 174.154 0.3 1 766 82 82 GLY CA C 45.958 0.3 1 767 82 82 GLY N N 107.854 0.3 1 768 83 83 ILE H H 7.481 0.020 1 769 83 83 ILE HA H 3.672 0.020 1 770 83 83 ILE HB H 1.065 0.020 1 771 83 83 ILE HG12 H 0.898 0.020 2 772 83 83 ILE HG13 H 0.898 0.020 2 773 83 83 ILE HG2 H 0.587 0.020 1 774 83 83 ILE HD1 H 0.165 0.020 1 775 83 83 ILE C C 174.550 0.3 1 776 83 83 ILE CA C 62.616 0.3 1 777 83 83 ILE CB C 37.881 0.3 1 778 83 83 ILE CG1 C 26.739 0.3 1 779 83 83 ILE CG2 C 17.241 0.3 1 780 83 83 ILE CD1 C 17.241 0.3 1 781 83 83 ILE N N 119.762 0.3 1 782 84 84 GLU H H 8.686 0.020 1 783 84 84 GLU HA H 4.512 0.020 1 784 84 84 GLU HB2 H 1.665 0.020 2 785 84 84 GLU HB3 H 1.689 0.020 2 786 84 84 GLU HG2 H 2.333 0.020 2 787 84 84 GLU HG3 H 2.102 0.020 2 788 84 84 GLU C C 175.233 0.3 1 789 84 84 GLU CA C 53.660 0.3 1 790 84 84 GLU CB C 32.796 0.3 1 791 84 84 GLU CG C 35.493 0.3 1 792 84 84 GLU N N 127.978 0.3 1 793 85 85 ASP H H 8.443 0.020 1 794 85 85 ASP HA H 4.433 0.020 1 795 85 85 ASP HB2 H 2.626 0.020 2 796 85 85 ASP HB3 H 2.578 0.020 2 797 85 85 ASP C C 177.700 0.3 1 798 85 85 ASP CA C 56.726 0.3 1 799 85 85 ASP CB C 42.443 0.3 1 800 85 85 ASP N N 118.035 0.3 1 801 86 86 GLY H H 9.565 0.020 1 802 86 86 GLY HA2 H 4.331 0.020 2 803 86 86 GLY HA3 H 3.575 0.020 2 804 86 86 GLY C C 174.352 0.3 1 805 86 86 GLY CA C 45.135 0.3 1 806 86 86 GLY N N 115.263 0.3 1 807 87 87 ASP H H 8.009 0.020 1 808 87 87 ASP HA H 4.744 0.020 1 809 87 87 ASP HB2 H 3.179 0.020 1 810 87 87 ASP HB3 H 3.179 0.020 1 811 87 87 ASP C C 173.890 0.3 1 812 87 87 ASP CA C 54.782 0.3 1 813 87 87 ASP CB C 42.892 0.3 1 814 87 87 ASP N N 121.405 0.3 1 815 88 88 VAL H H 8.177 0.020 1 816 88 88 VAL HA H 4.915 0.020 1 817 88 88 VAL HB H 1.860 0.020 1 818 88 88 VAL HG1 H 0.867 0.020 2 819 88 88 VAL HG2 H 0.751 0.020 2 820 88 88 VAL C C 175.123 0.3 1 821 88 88 VAL CA C 60.091 0.3 1 822 88 88 VAL CB C 34.815 0.3 1 823 88 88 VAL CG1 C 23.057 0.3 1 824 88 88 VAL CG2 C 20.965 0.3 1 825 88 88 VAL N N 116.155 0.3 1 826 89 89 ILE H H 9.088 0.020 1 827 89 89 ILE HA H 4.564 0.020 1 828 89 89 ILE HB H 1.589 0.020 1 829 89 89 ILE HG12 H 1.513 0.020 1 830 89 89 ILE HG13 H 1.513 0.020 1 831 89 89 ILE HG2 H 0.867 0.020 1 832 89 89 ILE HD1 H 0.471 0.020 1 833 89 89 ILE C C 174.705 0.3 1 834 89 89 ILE CA C 59.717 0.3 1 835 89 89 ILE CB C 41.471 0.3 1 836 89 89 ILE CG1 C 27.113 0.3 1 837 89 89 ILE CG2 C 17.826 0.3 1 838 89 89 ILE CD1 C 13.428 0.3 1 839 89 89 ILE N N 127.351 0.3 1 840 90 90 ASP H H 8.957 0.020 1 841 90 90 ASP HA H 5.166 0.020 1 842 90 90 ASP HB2 H 2.399 0.020 2 843 90 90 ASP HB3 H 2.351 0.020 2 844 90 90 ASP C C 174.462 0.3 1 845 90 90 ASP CA C 54.408 0.3 1 846 90 90 ASP CB C 44.013 0.3 1 847 90 90 ASP N N 127.339 0.3 1 848 91 91 ALA H H 8.462 0.020 1 849 91 91 ALA HA H 4.828 0.020 1 850 91 91 ALA HB H 0.553 0.020 1 851 91 91 ALA C C 176.511 0.3 1 852 91 91 ALA CA C 49.996 0.3 1 853 91 91 ALA CB C 21.654 0.3 1 854 91 91 ALA N N 124.127 0.3 1 855 92 92 MET H H 8.553 0.020 1 856 92 92 MET HA H 4.592 0.020 1 857 92 92 MET HB2 H 1.888 0.020 2 858 92 92 MET HB3 H 1.792 0.020 2 859 92 92 MET HG2 H 2.298 0.020 1 860 92 92 MET HG3 H 2.298 0.020 1 861 92 92 MET C C 174.484 0.3 1 862 92 92 MET CA C 54.034 0.3 1 863 92 92 MET CB C 34.366 0.3 1 864 92 92 MET CG C 31.450 0.3 1 865 92 92 MET N N 120.045 0.3 1 866 93 93 VAL H H 8.405 0.020 1 867 93 93 VAL HA H 4.285 0.020 1 868 93 93 VAL HB H 1.910 0.020 1 869 93 93 VAL HG1 H 0.823 0.020 1 870 93 93 VAL HG2 H 0.823 0.020 1 871 93 93 VAL C C 175.960 0.3 1 872 93 93 VAL CA C 61.961 0.3 1 873 93 93 VAL CB C 32.497 0.3 1 874 93 93 VAL CG1 C 21.205 0.3 1 875 93 93 VAL CG2 C 21.205 0.3 1 876 93 93 VAL N N 123.720 0.3 1 877 94 94 GLN H H 8.776 0.020 1 878 94 94 GLN HA H 4.294 0.020 1 879 94 94 GLN HB2 H 1.916 0.020 1 880 94 94 GLN HB3 H 1.916 0.020 1 881 94 94 GLN HG2 H 2.197 0.020 1 882 94 94 GLN HG3 H 2.197 0.020 1 883 94 94 GLN C C 175.057 0.3 1 884 94 94 GLN CA C 55.530 0.3 1 885 94 94 GLN CB C 29.740 0.3 1 886 94 94 GLN CG C 33.319 0.3 1 887 94 94 GLN N N 127.073 0.3 1 888 95 95 GLN H H 8.541 0.020 1 889 95 95 GLN HA H 4.365 0.020 1 890 95 95 GLN HB2 H 2.044 0.020 2 891 95 95 GLN HB3 H 1.912 0.020 2 892 95 95 GLN HG2 H 2.367 0.020 1 893 95 95 GLN HG3 H 2.367 0.020 1 894 95 95 GLN C C 176.136 0.3 1 895 95 95 GLN CA C 55.679 0.3 1 896 95 95 GLN CB C 29.431 0.3 1 897 95 95 GLN N N 123.363 0.3 1 898 96 96 THR H H 8.312 0.020 1 899 96 96 THR HA H 4.305 0.020 1 900 96 96 THR HB H 4.174 0.020 1 901 96 96 THR HG2 H 1.134 0.020 1 902 96 96 THR C C 174.991 0.3 1 903 96 96 THR CA C 61.961 0.3 1 904 96 96 THR CB C 69.738 0.3 1 905 96 96 THR CG2 C 21.429 0.3 1 906 96 96 THR N N 115.871 0.3 1 907 97 97 GLY H H 8.446 0.020 1 908 97 97 GLY HA2 H 3.910 0.020 2 909 97 97 GLY HA3 H 3.923 0.020 2 910 97 97 GLY C C 173.625 0.3 1 911 97 97 GLY CA C 45.255 0.3 1 912 97 97 GLY N N 111.699 0.3 1 913 98 98 GLY H H 7.950 0.020 1 914 98 98 GLY HA2 H 3.696 0.020 1 915 98 98 GLY HA3 H 3.696 0.020 1 916 98 98 GLY C C 179.383 0.3 1 917 98 98 GLY CA C 45.730 0.3 1 918 98 98 GLY N N 115.221 0.3 1 stop_ save_