data_19234 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N assignments for P. yoelii Merozoite Surface Protein 1, E28K variant ; _BMRB_accession_number 19234 _BMRB_flat_file_name bmr19234.str _Entry_type original _Submission_date 2013-05-08 _Accession_date 2013-05-08 _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 Curd Rachel D. . 2 Birdsall Berry . . 3 Kadekoppala Madhusudan . . 4 Ogun Solabomi A. . 5 Kelly Geoff . . 6 Holder Anthony A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 538 "13C chemical shifts" 287 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19233 msp1 stop_ _Original_release_date 2015-08-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of Plasmodium yoelii merozoite surface protein 119, antibody specificity and implications for malaria vaccine design ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24403012 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Curd Rachel D. . 2 Birdsall Berry . . 3 Kadekoppala Madhusudan . . 4 Ogun Solabomi A. . 5 Kelly Geoff . . 6 Holder Anthony A. . stop_ _Journal_abbreviation 'Open Biol.' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 130091 _Page_last 130091 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MSP1-E28K _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MSP1-E28K $MSP1-E28K stop_ _System_molecular_weight 10719.47 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MSP1-E28K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MSP1-E28K _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GVDPKHVCVDTRDIPKNAGC FRDDDGTKEWRCLLGYKKGE GNTCVENNNPTCDINNGGCD PTASCQNAESTENSKKIICT CKEPTPNAYYEGVFCSSSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 VAL 3 3 ASP 4 4 PRO 5 5 LYS 6 6 HIS 7 7 VAL 8 8 CYS 9 9 VAL 10 10 ASP 11 11 THR 12 12 ARG 13 13 ASP 14 14 ILE 15 15 PRO 16 16 LYS 17 17 ASN 18 18 ALA 19 19 GLY 20 20 CYS 21 21 PHE 22 22 ARG 23 23 ASP 24 24 ASP 25 25 ASP 26 26 GLY 27 27 THR 28 28 LYS 29 29 GLU 30 30 TRP 31 31 ARG 32 32 CYS 33 33 LEU 34 34 LEU 35 35 GLY 36 36 TYR 37 37 LYS 38 38 LYS 39 39 GLY 40 40 GLU 41 41 GLY 42 42 ASN 43 43 THR 44 44 CYS 45 45 VAL 46 46 GLU 47 47 ASN 48 48 ASN 49 49 ASN 50 50 PRO 51 51 THR 52 52 CYS 53 53 ASP 54 54 ILE 55 55 ASN 56 56 ASN 57 57 GLY 58 58 GLY 59 59 CYS 60 60 ASP 61 61 PRO 62 62 THR 63 63 ALA 64 64 SER 65 65 CYS 66 66 GLN 67 67 ASN 68 68 ALA 69 69 GLU 70 70 SER 71 71 THR 72 72 GLU 73 73 ASN 74 74 SER 75 75 LYS 76 76 LYS 77 77 ILE 78 78 ILE 79 79 CYS 80 80 THR 81 81 CYS 82 82 LYS 83 83 GLU 84 84 PRO 85 85 THR 86 86 PRO 87 87 ASN 88 88 ALA 89 89 TYR 90 90 TYR 91 91 GLU 92 92 GLY 93 93 VAL 94 94 PHE 95 95 CYS 96 96 SER 97 97 SER 98 98 SER 99 99 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19233 MSP1 100.00 99 98.99 100.00 7.31e-64 PDB 2MGP "Structure Of Plasmodium Yoelii Merozoite Surface Protein 1 - C- Terminal Domain" 100.00 99 98.99 100.00 7.31e-64 PDB 2MGR "Structure Of Plasmodium Yoelii Merozoite Surface Protein 1 - C- Terminal Domain, E28k Mutant" 100.00 99 100.00 100.00 2.18e-64 EMBL CDU17703 "merozoite surface protein 1 [Plasmodium yoelii]" 100.00 1772 97.98 100.00 9.28e-62 EMBL CDZ11970 "merozoite surface protein 1 [Plasmodium yoelii]" 100.00 1772 97.98 100.00 9.28e-62 GB AAA29702 "major merozoite surface antigen [Plasmodium yoelii]" 100.00 1772 97.98 100.00 9.28e-62 GB AAA29762 "merozoite surface antigen PY230, partial [Plasmodium yoelii]" 100.00 680 97.98 100.00 7.09e-63 GB EAA17822 "merozoite surface protein 1 precursor [Plasmodium yoelii yoelii]" 100.00 1772 97.98 100.00 9.28e-62 REF XP_726257 "merozoite surface protein 1 precursor [Plasmodium yoelii yoelii 17XNL]" 100.00 1772 97.98 100.00 9.28e-62 SP P13828 "RecName: Full=Merozoite surface protein 1; AltName: Full=230 kDa merozoite surface antigen; Short=Py230; AltName: Full=Merozoit" 100.00 1772 97.98 100.00 9.28e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MSP1-E28K Apicomplexans 5861 Eukaryota . Plasmodium Yoelii 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 $MSP1-E28K 'recombinant technology' . Pichia pastoris . pPICK9K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1mM 13C/15N pYoelii MSP1 25mM KPi 50mM Kcl ph6.5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MSP1-E28K 1.0 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 50.0 mM 'natural abundance' 'potassium phosphate' 25.0 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH* 6.5 . pH 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 na indirect . . . 0.251449530 water H 1 protons ppm 4.771 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 MSP1-E28K _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 GLY H H 8.454 0.025 1 2 1 1 GLY HA2 H 3.906 0.025 2 3 1 1 GLY HA3 H 3.937 0.025 2 4 1 1 GLY CA C 45.228 0.10 1 5 1 1 GLY N N 110.312 0.10 1 6 2 2 VAL H H 7.919 0.025 1 7 2 2 VAL HA H 4.017 0.025 1 8 2 2 VAL HB H 1.962 0.025 1 9 2 2 VAL HG1 H 0.792 0.025 2 10 2 2 VAL HG2 H 0.815 0.025 2 11 2 2 VAL CA C 62.140 0.10 1 12 2 2 VAL CB C 32.905 0.10 1 13 2 2 VAL CG1 C 21.190 0.10 1 14 2 2 VAL CG2 C 20.158 0.10 1 15 2 2 VAL N N 118.607 0.10 1 16 3 3 ASP H H 8.341 0.025 1 17 3 3 ASP HA H 4.886 0.025 1 18 3 3 ASP HB2 H 2.867 0.025 2 19 3 3 ASP HB3 H 2.655 0.025 2 20 3 3 ASP CA C 51.778 0.10 1 21 3 3 ASP CB C 42.025 0.10 1 22 3 3 ASP N N 126.405 0.10 1 23 4 4 PRO HA H 3.740 0.025 1 24 4 4 PRO HB2 H 1.640 0.025 2 25 4 4 PRO HB3 H 2.066 0.025 2 26 4 4 PRO HG2 H 2.099 0.025 2 27 4 4 PRO HG3 H 1.797 0.025 2 28 4 4 PRO HD2 H 3.142 0.025 2 29 4 4 PRO HD3 H 3.610 0.025 2 30 4 4 PRO CA C 64.940 0.10 1 31 4 4 PRO CB C 33.067 0.10 1 32 4 4 PRO CG C 26.247 0.10 1 33 4 4 PRO CD C 49.923 0.10 1 34 5 5 LYS H H 8.459 0.025 1 35 5 5 LYS HA H 3.998 0.025 1 36 5 5 LYS HB2 H 1.349 0.025 2 37 5 5 LYS HB3 H 1.559 0.025 2 38 5 5 LYS HG2 H 1.011 0.025 2 39 5 5 LYS HG3 H 0.780 0.025 2 40 5 5 LYS HD2 H 1.517 0.025 2 41 5 5 LYS HD3 H 1.517 0.025 2 42 5 5 LYS HE2 H 2.843 0.025 2 43 5 5 LYS HE3 H 2.841 0.025 2 44 5 5 LYS CA C 58.117 0.10 1 45 5 5 LYS CB C 31.974 0.10 1 46 5 5 LYS CG C 24.219 0.10 1 47 5 5 LYS CD C 29.086 0.10 1 48 5 5 LYS CE C 41.860 0.10 1 49 5 5 LYS N N 119.198 0.10 1 50 6 6 HIS H H 7.911 0.025 1 51 6 6 HIS HA H 4.961 0.025 1 52 6 6 HIS HB2 H 2.567 0.025 2 53 6 6 HIS HB3 H 2.239 0.025 2 54 6 6 HIS HD2 H 7.374 0.025 1 55 6 6 HIS HE1 H 8.814 0.025 1 56 6 6 HIS CA C 54.675 0.10 1 57 6 6 HIS CB C 28.584 0.10 1 58 6 6 HIS CD2 C 121.127 0.10 1 59 6 6 HIS CE1 C 106.768 0.10 1 60 6 6 HIS N N 113.070 0.10 1 61 7 7 VAL H H 7.285 0.025 1 62 7 7 VAL HA H 4.092 0.025 1 63 7 7 VAL HB H 2.003 0.025 1 64 7 7 VAL HG1 H 1.023 0.025 2 65 7 7 VAL HG2 H 0.927 0.025 2 66 7 7 VAL CA C 62.170 0.10 1 67 7 7 VAL CB C 32.807 0.10 1 68 7 7 VAL CG1 C 21.985 0.10 1 69 7 7 VAL CG2 C 20.818 0.10 1 70 7 7 VAL N N 122.282 0.10 1 71 8 8 CYS H H 9.204 0.025 1 72 8 8 CYS HA H 4.328 0.025 1 73 8 8 CYS HB2 H 3.025 0.025 2 74 8 8 CYS HB3 H 3.307 0.025 2 75 8 8 CYS CA C 54.583 0.10 1 76 8 8 CYS CB C 41.450 0.10 1 77 8 8 CYS N N 125.299 0.10 1 78 9 9 VAL H H 8.487 0.025 1 79 9 9 VAL HA H 3.926 0.025 1 80 9 9 VAL HB H 2.117 0.025 1 81 9 9 VAL HG1 H 0.950 0.025 2 82 9 9 VAL HG2 H 0.951 0.025 2 83 9 9 VAL CA C 64.265 0.10 1 84 9 9 VAL CB C 32.046 0.10 1 85 9 9 VAL CG1 C 20.997 0.10 1 86 9 9 VAL CG2 C 21.054 0.10 1 87 9 9 VAL N N 123.365 0.10 1 88 10 10 ASP H H 8.050 0.025 1 89 10 10 ASP HA H 4.842 0.025 1 90 10 10 ASP HB2 H 2.655 0.025 2 91 10 10 ASP HB3 H 2.825 0.025 2 92 10 10 ASP CA C 53.435 0.10 1 93 10 10 ASP CB C 42.006 0.10 1 94 10 10 ASP N N 120.126 0.10 1 95 11 11 THR H H 8.547 0.025 1 96 11 11 THR HA H 4.465 0.025 1 97 11 11 THR HB H 4.563 0.025 1 98 11 11 THR HG2 H 1.155 0.025 1 99 11 11 THR CA C 60.354 0.10 1 100 11 11 THR CB C 68.415 0.10 1 101 11 11 THR CG2 C 21.891 0.10 1 102 11 11 THR N N 113.904 0.10 1 103 12 12 ARG H H 8.264 0.025 1 104 12 12 ARG HA H 4.064 0.025 1 105 12 12 ARG HB2 H 1.869 0.025 2 106 12 12 ARG HB3 H 1.786 0.025 2 107 12 12 ARG HG2 H 1.666 0.025 2 108 12 12 ARG HG3 H 1.711 0.025 2 109 12 12 ARG HD2 H 3.208 0.025 2 110 12 12 ARG HD3 H 3.228 0.025 2 111 12 12 ARG CA C 58.839 0.10 1 112 12 12 ARG CB C 29.703 0.10 1 113 12 12 ARG CG C 27.059 0.10 1 114 12 12 ARG CD C 43.386 0.10 1 115 12 12 ARG N N 123.422 0.10 1 116 13 13 ASP H H 8.612 0.025 1 117 13 13 ASP HA H 4.408 0.025 1 118 13 13 ASP HB2 H 2.760 0.025 2 119 13 13 ASP HB3 H 2.669 0.025 2 120 13 13 ASP CA C 53.722 0.10 1 121 13 13 ASP CB C 39.832 0.10 1 122 13 13 ASP N N 115.753 0.10 1 123 14 14 ILE H H 7.227 0.025 1 124 14 14 ILE HA H 3.970 0.025 1 125 14 14 ILE HB H 1.976 0.025 1 126 14 14 ILE HG12 H 1.371 0.025 2 127 14 14 ILE HG13 H 1.106 0.025 2 128 14 14 ILE HG2 H 0.669 0.025 1 129 14 14 ILE HD1 H 0.700 0.025 1 130 14 14 ILE CA C 55.842 0.10 1 131 14 14 ILE CB C 36.441 0.10 1 132 14 14 ILE CG1 C 26.340 0.10 1 133 14 14 ILE CG2 C 16.113 0.10 1 134 14 14 ILE CD1 C 10.793 0.10 1 135 14 14 ILE N N 121.058 0.10 1 136 15 15 PRO HA H 4.010 0.025 1 137 15 15 PRO HB2 H 1.928 0.025 2 138 15 15 PRO HB3 H 1.047 0.025 2 139 15 15 PRO HG2 H -0.221 0.025 2 140 15 15 PRO HG3 H 0.729 0.025 2 141 15 15 PRO HD2 H 1.713 0.025 2 142 15 15 PRO HD3 H 2.555 0.025 2 143 15 15 PRO CA C 62.537 0.10 1 144 15 15 PRO CB C 31.977 0.10 1 145 15 15 PRO CG C 26.187 0.10 1 146 15 15 PRO CD C 50.161 0.10 1 147 16 16 LYS H H 7.921 0.025 1 148 16 16 LYS HA H 3.975 0.025 1 149 16 16 LYS HB2 H 1.666 0.025 2 150 16 16 LYS HB3 H 1.588 0.025 2 151 16 16 LYS HG2 H 1.402 0.025 2 152 16 16 LYS HG3 H 1.461 0.025 2 153 16 16 LYS HD2 H 1.672 0.025 2 154 16 16 LYS HD3 H 1.670 0.025 2 155 16 16 LYS HE2 H 2.997 0.025 2 156 16 16 LYS HE3 H 2.999 0.025 2 157 16 16 LYS CA C 56.844 0.10 1 158 16 16 LYS CB C 32.152 0.10 1 159 16 16 LYS CG C 24.892 0.10 1 160 16 16 LYS CD C 28.977 0.10 1 161 16 16 LYS CE C 42.123 0.10 1 162 16 16 LYS N N 120.669 0.10 1 163 17 17 ASN H H 8.791 0.025 1 164 17 17 ASN HA H 3.743 0.025 1 165 17 17 ASN HB2 H 2.410 0.025 2 166 17 17 ASN HB3 H 1.140 0.025 2 167 17 17 ASN HD21 H 7.055 0.025 2 168 17 17 ASN HD22 H 6.836 0.025 2 169 17 17 ASN CA C 54.948 0.10 1 170 17 17 ASN CB C 35.957 0.10 1 171 17 17 ASN N N 115.250 0.10 1 172 17 17 ASN ND2 N 115.263 0.10 1 173 18 18 ALA H H 7.181 0.025 1 174 18 18 ALA HA H 5.056 0.025 1 175 18 18 ALA HB H 1.285 0.025 1 176 18 18 ALA CA C 50.572 0.10 1 177 18 18 ALA CB C 24.120 0.10 1 178 18 18 ALA N N 115.603 0.10 1 179 19 19 GLY H H 8.862 0.025 1 180 19 19 GLY HA2 H 2.241 0.025 2 181 19 19 GLY HA3 H 4.121 0.025 2 182 19 19 GLY CA C 43.276 0.10 1 183 19 19 GLY N N 106.045 0.10 1 184 20 20 CYS H H 8.169 0.025 1 185 20 20 CYS HA H 5.433 0.025 1 186 20 20 CYS HB2 H 2.686 0.025 2 187 20 20 CYS HB3 H 3.285 0.025 2 188 20 20 CYS CA C 55.474 0.10 1 189 20 20 CYS CB C 40.617 0.10 1 190 20 20 CYS N N 120.801 0.10 1 191 21 21 PHE H H 9.337 0.025 1 192 21 21 PHE HA H 4.445 0.025 1 193 21 21 PHE HB2 H 1.820 0.025 2 194 21 21 PHE HB3 H 1.060 0.025 2 195 21 21 PHE HD1 H 6.460 0.025 3 196 21 21 PHE HD2 H 6.460 0.025 3 197 21 21 PHE HE1 H 6.306 0.025 3 198 21 21 PHE HE2 H 6.306 0.025 3 199 21 21 PHE HZ H 6.178 0.025 1 200 21 21 PHE CA C 57.290 0.10 1 201 21 21 PHE CB C 42.551 0.10 1 202 21 21 PHE CD1 C 131.892 0.10 1 203 21 21 PHE CE1 C 130.782 0.10 1 204 21 21 PHE CZ C 128.267 0.10 1 205 21 21 PHE N N 134.016 0.10 1 206 22 22 ARG H H 7.409 0.025 1 207 22 22 ARG HA H 4.834 0.025 1 208 22 22 ARG HB2 H 1.123 0.025 2 209 22 22 ARG HB3 H 1.294 0.025 2 210 22 22 ARG HG2 H 1.266 0.025 2 211 22 22 ARG HG3 H 1.536 0.025 2 212 22 22 ARG HD2 H 3.103 0.025 2 213 22 22 ARG HD3 H 3.162 0.025 2 214 22 22 ARG CA C 53.820 0.10 1 215 22 22 ARG CB C 31.761 0.10 1 216 22 22 ARG CG C 27.362 0.10 1 217 22 22 ARG CD C 43.782 0.10 1 218 22 22 ARG N N 128.547 0.10 1 219 23 23 ASP H H 8.890 0.025 1 220 23 23 ASP HA H 4.669 0.025 1 221 23 23 ASP HB2 H 3.115 0.025 2 222 23 23 ASP HB3 H 3.115 0.025 2 223 23 23 ASP CA C 53.356 0.10 1 224 23 23 ASP CB C 40.846 0.10 1 225 23 23 ASP N N 127.243 0.10 1 226 24 24 ASP H H 9.124 0.025 1 227 24 24 ASP HA H 4.281 0.025 1 228 24 24 ASP HB2 H 2.712 0.025 2 229 24 24 ASP HB3 H 2.719 0.025 2 230 24 24 ASP CA C 57.412 0.10 1 231 24 24 ASP CB C 40.119 0.10 1 232 24 24 ASP N N 121.300 0.10 1 233 25 25 ASP H H 8.170 0.025 1 234 25 25 ASP HA H 4.564 0.025 1 235 25 25 ASP HB2 H 3.031 0.025 2 236 25 25 ASP HB3 H 2.710 0.025 2 237 25 25 ASP CA C 53.745 0.10 1 238 25 25 ASP CB C 40.147 0.10 1 239 25 25 ASP N N 116.672 0.10 1 240 26 26 GLY H H 8.205 0.025 1 241 26 26 GLY HA2 H 4.386 0.025 2 242 26 26 GLY HA3 H 3.472 0.025 2 243 26 26 GLY CA C 44.881 0.10 1 244 26 26 GLY N N 108.602 0.10 1 245 27 27 THR H H 8.285 0.025 1 246 27 27 THR HG2 H 1.228 0.025 1 247 27 27 THR CG2 C 21.656 0.10 1 248 27 27 THR N N 119.118 0.10 1 249 28 28 LYS H H 8.673 0.025 1 250 28 28 LYS HA H 4.833 0.025 1 251 28 28 LYS HB2 H 1.828 0.025 2 252 28 28 LYS HB3 H 1.764 0.025 2 253 28 28 LYS HG2 H 1.417 0.025 2 254 28 28 LYS HG3 H 1.574 0.025 2 255 28 28 LYS HD2 H 1.858 0.025 2 256 28 28 LYS HD3 H 1.791 0.025 2 257 28 28 LYS CA C 56.117 0.10 1 258 28 28 LYS CB C 34.056 0.10 1 259 28 28 LYS CG C 25.036 0.10 1 260 28 28 LYS CD C 30.217 0.10 1 261 28 28 LYS N N 125.519 0.10 1 262 29 29 GLU H H 8.959 0.025 1 263 29 29 GLU HA H 4.823 0.025 1 264 29 29 GLU HB2 H 2.232 0.025 2 265 29 29 GLU HB3 H 2.151 0.025 2 266 29 29 GLU HG2 H 2.444 0.025 2 267 29 29 GLU CA C 54.498 0.10 1 268 29 29 GLU CB C 33.320 0.10 1 269 29 29 GLU CG C 34.939 0.10 1 270 29 29 GLU N N 124.428 0.10 1 271 30 30 TRP H H 8.266 0.025 1 272 30 30 TRP HA H 6.226 0.025 1 273 30 30 TRP HB2 H 3.244 0.025 2 274 30 30 TRP HB3 H 2.939 0.025 2 275 30 30 TRP HD1 H 7.169 0.025 1 276 30 30 TRP HE1 H 10.198 0.025 1 277 30 30 TRP HE3 H 6.900 0.025 1 278 30 30 TRP HZ2 H 7.479 0.025 1 279 30 30 TRP HH2 H 6.961 0.025 1 280 30 30 TRP CA C 54.303 0.10 1 281 30 30 TRP CB C 123.643 0.10 1 282 30 30 TRP CD1 C 128.556 0.10 1 283 30 30 TRP CE3 C 120.546 0.10 1 284 30 30 TRP CZ2 C 115.017 0.10 1 285 30 30 TRP CH2 C 123.715 0.10 1 286 30 30 TRP N N 118.168 0.10 1 287 30 30 TRP NE1 N 130.058 0.10 1 288 31 31 ARG H H 8.436 0.025 1 289 31 31 ARG HA H 4.465 0.025 1 290 31 31 ARG HB2 H 1.728 0.025 2 291 31 31 ARG HB3 H 0.905 0.025 2 292 31 31 ARG HG2 H 1.573 0.025 2 293 31 31 ARG HG3 H 1.238 0.025 2 294 31 31 ARG HD2 H 2.743 0.025 2 295 31 31 ARG HD3 H 1.145 0.025 2 296 31 31 ARG CA C 54.681 0.10 1 297 31 31 ARG CB C 36.023 0.10 1 298 31 31 ARG CG C 28.128 0.10 1 299 31 31 ARG CD C 42.962 0.10 1 300 31 31 ARG N N 118.250 0.10 1 301 32 32 CYS H H 9.263 0.025 1 302 32 32 CYS HA H 4.970 0.025 1 303 32 32 CYS HB2 H 3.043 0.025 2 304 32 32 CYS HB3 H 2.660 0.025 2 305 32 32 CYS CA C 54.462 0.10 1 306 32 32 CYS CB C 36.284 0.10 1 307 32 32 CYS N N 120.119 0.10 1 308 33 33 LEU H H 8.231 0.025 1 309 33 33 LEU HA H 4.323 0.025 1 310 33 33 LEU HB2 H 1.831 0.025 2 311 33 33 LEU HB3 H 1.504 0.025 2 312 33 33 LEU HG H 1.140 0.025 1 313 33 33 LEU HD1 H 0.710 0.025 2 314 33 33 LEU HD2 H 0.733 0.025 2 315 33 33 LEU CA C 54.504 0.10 1 316 33 33 LEU CB C 41.715 0.10 1 317 33 33 LEU CG C 27.285 0.10 1 318 33 33 LEU CD1 C 22.321 0.10 1 319 33 33 LEU CD2 C 25.577 0.10 1 320 33 33 LEU N N 120.135 0.10 1 321 34 34 LEU H H 8.543 0.025 1 322 34 34 LEU HA H 4.304 0.025 1 323 34 34 LEU HB2 H 1.542 0.025 2 324 34 34 LEU HB3 H 1.827 0.025 2 325 34 34 LEU HG H 1.870 0.025 1 326 34 34 LEU HD1 H 1.046 0.025 2 327 34 34 LEU HD2 H 0.754 0.025 2 328 34 34 LEU CA C 56.583 0.10 1 329 34 34 LEU CB C 40.598 0.10 1 330 34 34 LEU CG C 26.868 0.10 1 331 34 34 LEU CD1 C 26.070 0.10 1 332 34 34 LEU CD2 C 22.018 0.10 1 333 34 34 LEU N N 117.291 0.10 1 334 35 35 GLY H H 8.344 0.025 1 335 35 35 GLY HA2 H 3.062 0.025 2 336 35 35 GLY HA3 H 4.009 0.025 2 337 35 35 GLY CA C 44.373 0.10 1 338 35 35 GLY N N 106.710 0.10 1 339 36 36 TYR H H 8.757 0.025 1 340 36 36 TYR HA H 5.135 0.025 1 341 36 36 TYR HB2 H 2.662 0.025 2 342 36 36 TYR HB3 H 3.371 0.025 2 343 36 36 TYR HD1 H 6.622 0.025 3 344 36 36 TYR HD2 H 6.622 0.025 3 345 36 36 TYR HE1 H 6.681 0.025 3 346 36 36 TYR HE2 H 6.681 0.025 3 347 36 36 TYR CA C 56.974 0.10 1 348 36 36 TYR CB C 41.416 0.10 1 349 36 36 TYR CD1 C 133.195 0.10 1 350 36 36 TYR CE1 C 118.234 0.10 1 351 36 36 TYR N N 119.409 0.10 1 352 37 37 LYS H H 10.003 0.025 1 353 37 37 LYS HA H 4.862 0.025 1 354 37 37 LYS HB2 H 1.983 0.025 2 355 37 37 LYS HB3 H 1.585 0.025 2 356 37 37 LYS HG2 H 1.099 0.025 2 357 37 37 LYS HG3 H 1.099 0.025 2 358 37 37 LYS HD2 H 1.332 0.025 2 359 37 37 LYS HD3 H 1.591 0.025 2 360 37 37 LYS HE2 H 2.879 0.025 2 361 37 37 LYS HE3 H 2.951 0.025 2 362 37 37 LYS CA C 53.741 0.10 1 363 37 37 LYS CB C 36.285 0.10 1 364 37 37 LYS CG C 23.676 0.10 1 365 37 37 LYS CD C 29.776 0.10 1 366 37 37 LYS CE C 42.226 0.10 1 367 37 37 LYS N N 119.802 0.10 1 368 38 38 LYS H H 8.703 0.025 1 369 38 38 LYS HA H 4.933 0.025 1 370 38 38 LYS HB2 H 1.963 0.025 2 371 38 38 LYS HG2 H 1.929 0.025 2 372 38 38 LYS HG3 H 1.896 0.025 2 373 38 38 LYS HD2 H 1.974 0.025 2 374 38 38 LYS HD3 H 1.798 0.025 2 375 38 38 LYS HE2 H 3.127 0.025 2 376 38 38 LYS HE3 H 3.127 0.025 2 377 38 38 LYS CA C 58.016 0.10 1 378 38 38 LYS CB C 32.892 0.10 1 379 38 38 LYS CG C 25.117 0.10 1 380 38 38 LYS CD C 29.252 0.10 1 381 38 38 LYS CE C 42.453 0.10 1 382 38 38 LYS N N 124.066 0.10 1 383 39 39 GLY H H 8.585 0.025 1 384 39 39 GLY HA2 H 4.523 0.025 2 385 39 39 GLY HA3 H 3.549 0.025 2 386 39 39 GLY CA C 43.919 0.10 1 387 39 39 GLY N N 115.238 0.10 1 388 40 40 GLU H H 8.335 0.025 1 389 40 40 GLU HA H 4.256 0.025 1 390 40 40 GLU HB2 H 1.982 0.025 2 391 40 40 GLU HB3 H 1.983 0.025 2 392 40 40 GLU HG2 H 2.333 0.025 2 393 40 40 GLU HG3 H 2.331 0.025 2 394 40 40 GLU CA C 56.947 0.10 1 395 40 40 GLU CB C 29.582 0.10 1 396 40 40 GLU CG C 35.953 0.10 1 397 40 40 GLU N N 120.782 0.10 1 398 41 41 GLY H H 8.930 0.025 1 399 41 41 GLY HA2 H 3.950 0.025 2 400 41 41 GLY HA3 H 3.877 0.025 2 401 41 41 GLY CA C 45.946 0.10 1 402 41 41 GLY N N 113.795 0.10 1 403 42 42 ASN H H 8.818 0.025 1 404 42 42 ASN HA H 5.011 0.025 1 405 42 42 ASN HB2 H 2.812 0.025 2 406 42 42 ASN HB3 H 2.812 0.025 2 407 42 42 ASN HD21 H 7.702 0.025 2 408 42 42 ASN HD22 H 7.065 0.025 2 409 42 42 ASN CA C 52.483 0.10 1 410 42 42 ASN CB C 36.802 0.10 1 411 42 42 ASN N N 121.221 0.10 1 412 42 42 ASN ND2 N 113.892 0.10 1 413 43 43 THR H H 7.370 0.025 1 414 43 43 THR HA H 4.577 0.025 1 415 43 43 THR HB H 3.988 0.025 1 416 43 43 THR HG2 H 1.156 0.025 1 417 43 43 THR CA C 59.719 0.10 1 418 43 43 THR CB C 73.013 0.10 1 419 43 43 THR CG2 C 21.876 0.10 1 420 43 43 THR N N 107.789 0.10 1 421 44 44 CYS H H 8.967 0.025 1 422 44 44 CYS HA H 5.418 0.025 1 423 44 44 CYS HB2 H 3.000 0.025 2 424 44 44 CYS HB3 H 2.618 0.025 2 425 44 44 CYS CA C 54.860 0.10 1 426 44 44 CYS CB C 42.330 0.10 1 427 44 44 CYS N N 120.250 0.10 1 428 45 45 VAL H H 9.658 0.025 1 429 45 45 VAL HA H 4.899 0.025 1 430 45 45 VAL HB H 2.379 0.025 1 431 45 45 VAL HG1 H 1.002 0.025 2 432 45 45 VAL HG2 H 0.833 0.025 2 433 45 45 VAL CA C 58.652 0.10 1 434 45 45 VAL CB C 35.075 0.10 1 435 45 45 VAL CG1 C 21.609 0.10 1 436 45 45 VAL CG2 C 18.506 0.10 1 437 45 45 VAL N N 118.238 0.10 1 438 46 46 GLU H H 9.109 0.025 1 439 46 46 GLU HA H 3.525 0.025 1 440 46 46 GLU HB2 H 1.908 0.025 2 441 46 46 GLU HB3 H 1.795 0.025 2 442 46 46 GLU HG2 H 2.148 0.025 2 443 46 46 GLU HG3 H 2.171 0.025 2 444 46 46 GLU CA C 58.665 0.10 1 445 46 46 GLU CB C 29.478 0.10 1 446 46 46 GLU CG C 36.417 0.10 1 447 46 46 GLU N N 122.862 0.10 1 448 47 47 ASN H H 8.309 0.025 1 449 47 47 ASN HA H 4.724 0.025 1 450 47 47 ASN HB2 H 2.692 0.025 2 451 47 47 ASN HB3 H 1.821 0.025 2 452 47 47 ASN HD21 H 7.993 0.025 2 453 47 47 ASN HD22 H 7.371 0.025 2 454 47 47 ASN CA C 50.088 0.10 1 455 47 47 ASN CB C 38.500 0.10 1 456 47 47 ASN N N 120.907 0.10 1 457 47 47 ASN ND2 N 111.519 0.10 1 458 48 48 ASN H H 8.556 0.025 1 459 48 48 ASN HA H 4.608 0.025 1 460 48 48 ASN HB2 H 2.768 0.025 2 461 48 48 ASN HB3 H 2.796 0.025 2 462 48 48 ASN HD21 H 7.666 0.025 2 463 48 48 ASN HD22 H 6.995 0.025 2 464 48 48 ASN CA C 53.606 0.10 1 465 48 48 ASN CB C 38.689 0.10 1 466 48 48 ASN N N 119.289 0.10 1 467 48 48 ASN ND2 N 113.118 0.10 1 468 49 49 ASN H H 7.710 0.025 1 469 49 49 ASN HA H 5.059 0.025 1 470 49 49 ASN HB2 H 2.721 0.025 2 471 49 49 ASN HB3 H 2.410 0.025 2 472 49 49 ASN HD21 H 7.488 0.025 2 473 49 49 ASN HD22 H 6.811 0.025 2 474 49 49 ASN CA C 51.705 0.10 1 475 49 49 ASN CB C 39.832 0.10 1 476 49 49 ASN N N 115.508 0.10 1 477 49 49 ASN ND2 N 112.095 0.10 1 478 50 50 PRO HA H 4.313 0.025 1 479 50 50 PRO HB2 H 1.969 0.025 2 480 50 50 PRO HB3 H 1.802 0.025 2 481 50 50 PRO HG2 H 2.143 0.025 2 482 50 50 PRO HG3 H 1.871 0.025 2 483 50 50 PRO HD2 H 3.508 0.025 2 484 50 50 PRO HD3 H 3.261 0.025 2 485 50 50 PRO CA C 63.538 0.10 1 486 50 50 PRO CB C 31.959 0.10 1 487 50 50 PRO CG C 28.008 0.10 1 488 50 50 PRO CD C 49.267 0.10 1 489 51 51 THR H H 8.516 0.025 1 490 51 51 THR HA H 4.690 0.025 1 491 51 51 THR HB H 4.321 0.025 1 492 51 51 THR HG2 H 1.207 0.025 1 493 51 51 THR CA C 59.593 0.10 1 494 51 51 THR CB C 69.341 0.10 1 495 51 51 THR CG2 C 10.907 0.10 1 496 51 51 THR N N 115.945 0.10 1 497 52 52 CYS H H 8.939 0.025 1 498 52 52 CYS HA H 4.371 0.025 1 499 52 52 CYS HB2 H 3.055 0.025 2 500 52 52 CYS HB3 H 2.692 0.025 2 501 52 52 CYS CA C 55.720 0.10 1 502 52 52 CYS CB C 36.863 0.10 1 503 52 52 CYS N N 125.371 0.10 1 504 53 53 ASP H H 8.297 0.025 1 505 53 53 ASP HA H 4.494 0.025 1 506 53 53 ASP HB2 H 2.762 0.025 2 507 53 53 ASP HB3 H 2.611 0.025 2 508 53 53 ASP CA C 55.634 0.10 1 509 53 53 ASP CB C 40.869 0.10 1 510 53 53 ASP N N 116.967 0.10 1 511 54 54 ILE H H 7.544 0.025 1 512 54 54 ILE HA H 4.329 0.025 1 513 54 54 ILE HB H 1.710 0.025 1 514 54 54 ILE HG12 H 1.374 0.025 2 515 54 54 ILE HG13 H 1.039 0.025 2 516 54 54 ILE HG2 H 0.892 0.025 1 517 54 54 ILE HD1 H 0.848 0.025 1 518 54 54 ILE CA C 60.248 0.10 1 519 54 54 ILE CB C 39.985 0.10 1 520 54 54 ILE CG1 C 26.964 0.10 1 521 54 54 ILE CG2 C 16.789 0.10 1 522 54 54 ILE CD1 C 12.390 0.10 1 523 54 54 ILE N N 119.620 0.10 1 524 55 55 ASN H H 9.511 0.025 1 525 55 55 ASN HA H 4.458 0.025 1 526 55 55 ASN HB2 H 2.535 0.025 2 527 55 55 ASN HB3 H 3.261 0.025 2 528 55 55 ASN HD21 H 6.973 0.025 2 529 55 55 ASN HD22 H 7.556 0.025 2 530 55 55 ASN CA C 54.201 0.10 1 531 55 55 ASN CB C 37.596 0.10 1 532 55 55 ASN N N 126.772 0.10 1 533 55 55 ASN ND2 N 111.882 0.10 1 534 56 56 ASN H H 9.246 0.025 1 535 56 56 ASN HA H 4.685 0.025 1 536 56 56 ASN HB2 H 3.192 0.025 2 537 56 56 ASN HB3 H 2.282 0.025 2 538 56 56 ASN HD21 H 111.320 0.025 2 539 56 56 ASN HD22 H 111.320 0.025 2 540 56 56 ASN CA C 53.686 0.10 1 541 56 56 ASN CB C 39.376 0.10 1 542 56 56 ASN N N 119.935 0.10 1 543 57 57 GLY H H 7.903 0.025 1 544 57 57 GLY HA2 H 3.509 0.025 2 545 57 57 GLY HA3 H 4.125 0.025 2 546 57 57 GLY CA C 46.572 0.10 1 547 57 57 GLY N N 106.042 0.10 1 548 58 58 GLY H H 8.128 0.025 1 549 58 58 GLY HA2 H 4.442 0.025 2 550 58 58 GLY HA3 H 3.490 0.025 2 551 58 58 GLY CA C 44.188 0.10 1 552 58 58 GLY N N 105.823 0.10 1 553 59 59 CYS H H 7.832 0.025 1 554 59 59 CYS HA H 4.314 0.025 1 555 59 59 CYS HB2 H 3.061 0.025 2 556 59 59 CYS HB3 H 2.824 0.025 2 557 59 59 CYS CA C 52.839 0.10 1 558 59 59 CYS CB C 36.927 0.10 1 559 59 59 CYS N N 119.059 0.10 1 560 60 60 ASP H H 8.706 0.025 1 561 60 60 ASP HA H 4.351 0.025 1 562 60 60 ASP HB2 H 2.429 0.025 2 563 60 60 ASP HB3 H 2.265 0.025 2 564 60 60 ASP CA C 53.619 0.10 1 565 60 60 ASP CB C 44.622 0.10 1 566 60 60 ASP N N 123.860 0.10 1 567 61 61 PRO HA H 4.148 0.025 1 568 61 61 PRO HB2 H 2.430 0.025 2 569 61 61 PRO HB3 H 1.927 0.025 2 570 61 61 PRO HG2 H 2.049 0.025 2 571 61 61 PRO HD2 H 3.739 0.025 2 572 61 61 PRO HD3 H 3.559 0.025 2 573 61 61 PRO CA C 65.750 0.10 1 574 61 61 PRO CB C 32.706 0.10 1 575 61 61 PRO CG C 27.512 0.10 1 576 61 61 PRO CD C 50.927 0.10 1 577 62 62 THR H H 9.105 0.025 1 578 62 62 THR HA H 4.362 0.025 1 579 62 62 THR HB H 4.361 0.025 1 580 62 62 THR HG2 H 1.269 0.025 1 581 62 62 THR CA C 62.641 0.10 1 582 62 62 THR CB C 70.029 0.10 1 583 62 62 THR CG2 C 21.845 0.10 1 584 62 62 THR N N 107.838 0.10 1 585 63 63 ALA H H 8.097 0.025 1 586 63 63 ALA HA H 4.572 0.025 1 587 63 63 ALA HB H 1.402 0.025 1 588 63 63 ALA CA C 51.395 0.10 1 589 63 63 ALA CB C 19.633 0.10 1 590 63 63 ALA N N 125.373 0.10 1 591 64 64 SER H H 8.880 0.025 1 592 64 64 SER HA H 4.712 0.025 1 593 64 64 SER HB2 H 3.846 0.025 2 594 64 64 SER HB3 H 3.928 0.025 2 595 64 64 SER CA C 58.212 0.10 1 596 64 64 SER CB C 64.002 0.10 1 597 64 64 SER N N 116.232 0.10 1 598 65 65 CYS H H 8.746 0.025 1 599 65 65 CYS HA H 5.191 0.025 1 600 65 65 CYS HB3 H 2.317 0.025 2 601 65 65 CYS CA C 55.830 0.10 1 602 65 65 CYS CB C 38.015 0.10 1 603 65 65 CYS N N 126.711 0.10 1 604 66 66 GLN H H 8.933 0.025 1 605 66 66 GLN HA H 4.664 0.025 1 606 66 66 GLN HB2 H 2.394 0.025 2 607 66 66 GLN HB3 H 2.298 0.025 2 608 66 66 GLN HG2 H 1.984 0.025 2 609 66 66 GLN HE21 H 6.883 0.025 2 610 66 66 GLN HE22 H 7.571 0.025 2 611 66 66 GLN CA C 55.451 0.10 1 612 66 66 GLN CB C 34.090 0.10 1 613 66 66 GLN CG C 33.265 0.10 1 614 66 66 GLN N N 129.412 0.10 1 615 66 66 GLN NE2 N 112.379 0.10 1 616 67 67 ASN H H 8.723 0.025 1 617 67 67 ASN HA H 5.141 0.025 1 618 67 67 ASN HB2 H 2.746 0.025 2 619 67 67 ASN HB3 H 2.682 0.025 2 620 67 67 ASN HD21 H 7.479 0.025 2 621 67 67 ASN HD22 H 6.918 0.025 2 622 67 67 ASN CA C 53.452 0.10 1 623 67 67 ASN CB C 39.857 0.10 1 624 67 67 ASN N N 123.283 0.10 1 625 67 67 ASN ND2 N 112.945 0.10 1 626 68 68 ALA H H 8.819 0.025 1 627 68 68 ALA HA H 4.578 0.025 1 628 68 68 ALA HB H 1.316 0.025 1 629 68 68 ALA CA C 50.740 0.10 1 630 68 68 ALA CB C 21.654 0.10 1 631 68 68 ALA N N 126.870 0.10 1 632 69 69 GLU H H 8.424 0.025 1 633 69 69 GLU HA H 4.398 0.025 1 634 69 69 GLU HB2 H 1.920 0.025 2 635 69 69 GLU HB3 H 1.975 0.025 2 636 69 69 GLU HG2 H 2.223 0.025 2 637 69 69 GLU HG3 H 2.226 0.025 2 638 69 69 GLU CA C 56.065 0.10 1 639 69 69 GLU CB C 29.465 0.10 1 640 69 69 GLU CG C 35.989 0.10 1 641 69 69 GLU N N 120.858 0.10 1 642 70 70 SER H H 7.912 0.025 1 643 70 70 SER HA H 4.521 0.025 1 644 70 70 SER HB2 H 3.826 0.025 2 645 70 70 SER HB3 H 3.181 0.025 2 646 70 70 SER CA C 57.678 0.10 1 647 70 70 SER CB C 63.805 0.10 1 648 70 70 SER N N 117.973 0.10 1 649 71 71 THR H H 8.176 0.025 1 650 71 71 THR HA H 4.340 0.025 1 651 71 71 THR HB H 4.417 0.025 1 652 71 71 THR HG2 H 1.248 0.025 1 653 71 71 THR CA C 62.341 0.10 1 654 71 71 THR CB C 68.978 0.10 1 655 71 71 THR CG2 C 21.476 0.10 1 656 71 71 THR N N 114.526 0.10 1 657 72 72 GLU H H 8.553 0.025 1 658 72 72 GLU HA H 4.485 0.025 1 659 72 72 GLU HB2 H 1.869 0.025 2 660 72 72 GLU HB3 H 1.981 0.025 2 661 72 72 GLU HG2 H 2.235 0.025 2 662 72 72 GLU HG3 H 2.235 0.025 2 663 72 72 GLU CA C 55.109 0.10 1 664 72 72 GLU CB C 30.034 0.10 1 665 72 72 GLU CG C 35.957 0.10 1 666 72 72 GLU N N 123.261 0.10 1 667 73 73 ASN H H 9.050 0.025 1 668 73 73 ASN HA H 4.210 0.025 1 669 73 73 ASN HB2 H 2.804 0.025 2 670 73 73 ASN HB3 H 2.758 0.025 2 671 73 73 ASN HD21 H 6.924 0.025 2 672 73 73 ASN HD22 H 7.489 0.025 2 673 73 73 ASN CA C 56.844 0.10 1 674 73 73 ASN CB C 38.311 0.10 1 675 73 73 ASN N N 125.154 0.10 1 676 73 73 ASN ND2 N 112.463 0.10 1 677 74 74 SER H H 8.594 0.025 1 678 74 74 SER HA H 3.916 0.025 1 679 74 74 SER HB2 H 3.955 0.025 2 680 74 74 SER HB3 H 4.066 0.025 2 681 74 74 SER CA C 60.113 0.10 1 682 74 74 SER CB C 63.061 0.10 1 683 74 74 SER N N 112.090 0.10 1 684 75 75 LYS H H 7.795 0.025 1 685 75 75 LYS HA H 4.669 0.025 1 686 75 75 LYS HG2 H 1.376 0.025 2 687 75 75 LYS HG3 H 1.272 0.025 2 688 75 75 LYS HD2 H 1.581 0.025 2 689 75 75 LYS HD3 H 1.686 0.025 2 690 75 75 LYS HE2 H 2.981 0.025 2 691 75 75 LYS HE3 H 2.981 0.025 2 692 75 75 LYS CA C 55.213 0.10 1 693 75 75 LYS CG C 24.860 0.10 1 694 75 75 LYS CD C 28.734 0.10 1 695 75 75 LYS CE C 42.422 0.10 1 696 75 75 LYS N N 121.719 0.10 1 697 76 76 LYS H H 6.890 0.025 1 698 76 76 LYS HA H 4.307 0.025 1 699 76 76 LYS HB2 H 1.640 0.025 2 700 76 76 LYS HB3 H 2.203 0.025 2 701 76 76 LYS HG2 H 1.726 0.025 2 702 76 76 LYS HG3 H 1.494 0.025 2 703 76 76 LYS HD2 H 1.833 0.025 2 704 76 76 LYS HD3 H 1.635 0.025 2 705 76 76 LYS HE2 H 3.053 0.025 2 706 76 76 LYS HE3 H 2.780 0.025 2 707 76 76 LYS CA C 58.334 0.10 1 708 76 76 LYS CB C 34.657 0.10 1 709 76 76 LYS CG C 26.766 0.10 1 710 76 76 LYS CD C 30.547 0.10 1 711 76 76 LYS CE C 42.659 0.10 1 712 76 76 LYS N N 117.897 0.10 1 713 77 77 ILE H H 7.656 0.025 1 714 77 77 ILE HA H 4.831 0.025 1 715 77 77 ILE HB H 1.869 0.025 1 716 77 77 ILE HG12 H 1.354 0.025 2 717 77 77 ILE HG13 H 1.623 0.025 2 718 77 77 ILE HG2 H 0.958 0.025 1 719 77 77 ILE HD1 H 0.637 0.025 1 720 77 77 ILE CA C 56.990 0.10 1 721 77 77 ILE CB C 39.713 0.10 1 722 77 77 ILE CG1 C 25.586 0.10 1 723 77 77 ILE CG2 C 18.783 0.10 1 724 77 77 ILE CD1 C 10.463 0.10 1 725 77 77 ILE N N 119.366 0.10 1 726 78 78 ILE H H 8.938 0.025 1 727 78 78 ILE HA H 4.214 0.025 1 728 78 78 ILE HB H 1.607 0.025 1 729 78 78 ILE HG12 H 1.377 0.025 2 730 78 78 ILE HG13 H 1.001 0.025 2 731 78 78 ILE HG2 H 0.819 0.025 1 732 78 78 ILE HD1 H 0.771 0.025 1 733 78 78 ILE CA C 60.338 0.10 1 734 78 78 ILE CB C 40.422 0.10 1 735 78 78 ILE CG1 C 27.080 0.10 1 736 78 78 ILE CG2 C 17.389 0.10 1 737 78 78 ILE CD1 C 13.180 0.10 1 738 78 78 ILE N N 125.795 0.10 1 739 79 79 CYS H H 9.324 0.025 1 740 79 79 CYS HA H 5.562 0.025 1 741 79 79 CYS HB2 H 2.765 0.025 2 742 79 79 CYS HB3 H 3.593 0.025 2 743 79 79 CYS CA C 52.050 0.10 1 744 79 79 CYS CB C 39.123 0.10 1 745 79 79 CYS N N 128.836 0.10 1 746 80 80 THR H H 8.960 0.025 1 747 80 80 THR HA H 4.643 0.025 1 748 80 80 THR HB H 3.974 0.025 1 749 80 80 THR HG2 H 1.253 0.025 1 750 80 80 THR CA C 61.698 0.10 1 751 80 80 THR CB C 70.643 0.10 1 752 80 80 THR CG2 C 21.075 0.10 1 753 80 80 THR N N 119.260 0.10 1 754 81 81 CYS H H 9.304 0.025 1 755 81 81 CYS HA H 4.618 0.025 1 756 81 81 CYS HB2 H 2.458 0.025 2 757 81 81 CYS HB3 H 4.027 0.025 2 758 81 81 CYS CA C 55.048 0.10 1 759 81 81 CYS CB C 37.529 0.10 1 760 81 81 CYS N N 128.499 0.10 1 761 82 82 LYS H H 8.981 0.025 1 762 82 82 LYS HA H 4.682 0.025 1 763 82 82 LYS HB2 H 1.893 0.025 2 764 82 82 LYS HB3 H 1.726 0.025 2 765 82 82 LYS HG2 H 1.473 0.025 2 766 82 82 LYS HG3 H 1.471 0.025 2 767 82 82 LYS HD2 H 1.723 0.025 2 768 82 82 LYS HD3 H 1.683 0.025 2 769 82 82 LYS HE2 H 3.003 0.025 2 770 82 82 LYS HE3 H 3.000 0.025 2 771 82 82 LYS CA C 54.168 0.10 1 772 82 82 LYS CB C 35.812 0.10 1 773 82 82 LYS CG C 23.961 0.10 1 774 82 82 LYS CD C 29.087 0.10 1 775 82 82 LYS CE C 42.255 0.10 1 776 82 82 LYS N N 121.601 0.10 1 777 83 83 GLU H H 8.726 0.025 1 778 83 83 GLU HA H 3.978 0.025 1 779 83 83 GLU HB2 H 1.804 0.025 2 780 83 83 GLU HB3 H 2.013 0.025 2 781 83 83 GLU CA C 56.233 0.10 1 782 83 83 GLU CB C 28.468 0.10 1 783 83 83 GLU N N 120.559 0.10 1 784 84 84 PRO HA H 5.214 0.025 1 785 84 84 PRO HB2 H 2.600 0.025 2 786 84 84 PRO HB3 H 2.233 0.025 2 787 84 84 PRO HG2 H 2.079 0.025 2 788 84 84 PRO HG3 H 1.747 0.025 2 789 84 84 PRO HD2 H 3.532 0.025 2 790 84 84 PRO HD3 H 3.683 0.025 2 791 84 84 PRO CA C 63.989 0.10 1 792 84 84 PRO CB C 33.096 0.10 1 793 84 84 PRO CG C 24.706 0.10 1 794 84 84 PRO CD C 49.955 0.10 1 795 85 85 THR H H 9.039 0.025 1 796 85 85 THR HA H 4.388 0.025 1 797 85 85 THR HB H 3.774 0.025 1 798 85 85 THR HG2 H 1.026 0.025 1 799 85 85 THR CA C 57.142 0.10 1 800 85 85 THR CB C 68.647 0.10 1 801 85 85 THR CG2 C 20.830 0.10 1 802 85 85 THR N N 116.171 0.10 1 803 86 86 PRO HA H 4.323 0.025 1 804 86 86 PRO HB2 H 1.972 0.025 2 805 86 86 PRO HB3 H 2.332 0.025 2 806 86 86 PRO HG2 H 2.021 0.025 2 807 86 86 PRO HG3 H 2.021 0.025 2 808 86 86 PRO HD2 H 3.979 0.025 2 809 86 86 PRO HD3 H 3.869 0.025 2 810 86 86 PRO CA C 64.137 0.10 1 811 86 86 PRO CB C 32.212 0.10 1 812 86 86 PRO CG C 27.187 0.10 1 813 86 86 PRO CD C 51.245 0.10 1 814 87 87 ASN H H 8.101 0.025 1 815 87 87 ASN HA H 4.722 0.025 1 816 87 87 ASN HB2 H 2.894 0.025 2 817 87 87 ASN HB3 H 2.601 0.025 2 818 87 87 ASN HD21 H 7.291 0.025 2 819 87 87 ASN HD22 H 6.809 0.025 2 820 87 87 ASN CA C 53.679 0.10 1 821 87 87 ASN CB C 39.255 0.10 1 822 87 87 ASN N N 120.073 0.10 1 823 87 87 ASN ND2 N 113.975 0.10 1 824 88 88 ALA H H 8.524 0.025 1 825 88 88 ALA HA H 5.208 0.025 1 826 88 88 ALA HB H 1.314 0.025 1 827 88 88 ALA CA C 52.373 0.10 1 828 88 88 ALA CB C 21.670 0.10 1 829 88 88 ALA N N 127.685 0.10 1 830 89 89 TYR H H 8.946 0.025 1 831 89 89 TYR HA H 4.611 0.025 1 832 89 89 TYR HB2 H 2.895 0.025 2 833 89 89 TYR HB3 H 2.926 0.025 2 834 89 89 TYR HD1 H 7.071 0.025 3 835 89 89 TYR HD2 H 7.071 0.025 3 836 89 89 TYR HE1 H 6.765 0.025 3 837 89 89 TYR HE2 H 6.765 0.025 3 838 89 89 TYR CA C 57.063 0.10 1 839 89 89 TYR CB C 41.002 0.10 1 840 89 89 TYR CD1 C 133.507 0.10 1 841 89 89 TYR CE1 C 118.493 0.10 1 842 89 89 TYR N N 120.516 0.10 1 843 90 90 TYR H H 9.590 0.025 1 844 90 90 TYR HA H 4.337 0.025 1 845 90 90 TYR HB2 H 3.243 0.025 2 846 90 90 TYR HB3 H 3.406 0.025 2 847 90 90 TYR HD1 H 7.260 0.025 3 848 90 90 TYR HD2 H 7.260 0.025 3 849 90 90 TYR HE1 H 7.136 0.025 3 850 90 90 TYR HE2 H 7.136 0.025 3 851 90 90 TYR CA C 59.739 0.10 1 852 90 90 TYR CB C 35.808 0.10 1 853 90 90 TYR CD1 C 133.735 0.10 1 854 90 90 TYR CE1 C 118.861 0.10 1 855 90 90 TYR N N 123.745 0.10 1 856 91 91 GLU H H 8.995 0.025 1 857 91 91 GLU HA H 3.891 0.025 1 858 91 91 GLU HB2 H 2.317 0.025 2 859 91 91 GLU HB3 H 2.542 0.025 2 860 91 91 GLU HG2 H 2.243 0.025 2 861 91 91 GLU HG3 H 2.301 0.025 2 862 91 91 GLU CA C 57.063 0.10 1 863 91 91 GLU CB C 26.953 0.10 1 864 91 91 GLU CG C 36.588 0.10 1 865 91 91 GLU N N 110.020 0.10 1 866 92 92 GLY H H 7.470 0.025 1 867 92 92 GLY HA2 H 3.427 0.025 2 868 92 92 GLY HA3 H 4.167 0.025 2 869 92 92 GLY CA C 45.474 0.10 1 870 92 92 GLY N N 102.058 0.10 1 871 93 93 VAL H H 7.451 0.025 1 872 93 93 VAL HA H 3.738 0.025 1 873 93 93 VAL HB H 2.081 0.025 1 874 93 93 VAL HG1 H 0.553 0.025 2 875 93 93 VAL HG2 H 1.319 0.025 2 876 93 93 VAL CA C 66.072 0.10 1 877 93 93 VAL CB C 33.253 0.10 1 878 93 93 VAL CG1 C 22.678 0.10 1 879 93 93 VAL CG2 C 24.430 0.10 1 880 93 93 VAL N N 122.352 0.10 1 881 94 94 PHE H H 7.885 0.025 1 882 94 94 PHE HA H 4.925 0.025 1 883 94 94 PHE HB2 H 2.454 0.025 2 884 94 94 PHE HB3 H 2.253 0.025 2 885 94 94 PHE HD1 H 6.940 0.025 3 886 94 94 PHE HD2 H 6.940 0.025 3 887 94 94 PHE HE1 H 7.067 0.025 3 888 94 94 PHE HE2 H 7.067 0.025 3 889 94 94 PHE HZ H 6.975 0.025 1 890 94 94 PHE CA C 56.660 0.10 1 891 94 94 PHE CB C 42.815 0.10 1 892 94 94 PHE CD1 C 133.008 0.10 1 893 94 94 PHE CE1 C 0.000 0.10 1 894 94 94 PHE CZ C 130.891 0.10 1 895 94 94 PHE N N 111.998 0.10 1 896 95 95 CYS H H 7.907 0.025 1 897 95 95 CYS HA H 5.722 0.025 1 898 95 95 CYS HB2 H 2.218 0.025 2 899 95 95 CYS HB3 H 3.937 0.025 2 900 95 95 CYS CA C 52.689 0.10 1 901 95 95 CYS CB C 41.343 0.10 1 902 95 95 CYS N N 119.511 0.10 1 903 96 96 SER H H 9.468 0.025 1 904 96 96 SER HA H 4.920 0.025 1 905 96 96 SER HB2 H 3.772 0.025 2 906 96 96 SER HB3 H 3.825 0.025 2 907 96 96 SER CA C 56.355 0.10 1 908 96 96 SER CB C 66.732 0.10 1 909 96 96 SER N N 117.096 0.10 1 910 97 97 SER H H 9.071 0.025 1 911 97 97 SER HA H 4.822 0.025 1 912 97 97 SER HB2 H 4.187 0.025 2 913 97 97 SER HB3 H 4.298 0.025 2 914 97 97 SER CB C 64.208 0.10 1 915 97 97 SER N N 119.743 0.10 1 916 98 98 SER H H 8.956 0.025 1 917 98 98 SER HA H 4.704 0.025 1 918 98 98 SER HB2 H 3.998 0.025 2 919 98 98 SER HB3 H 3.998 0.025 2 920 98 98 SER CA C 58.603 0.10 1 921 98 98 SER CB C 64.248 0.10 1 922 98 98 SER N N 118.358 0.10 1 923 99 99 SER H H 8.261 0.025 1 924 99 99 SER HA H 4.351 0.025 1 925 99 99 SER HB2 H 3.905 0.025 2 926 99 99 SER HB3 H 3.905 0.025 2 927 99 99 SER CA C 60.188 0.10 1 928 99 99 SER CB C 64.770 0.10 1 929 99 99 SER N N 123.701 0.10 1 stop_ save_