data_19233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N assignments for P. yoelii Merozoite Surface Protein 1 ; _BMRB_accession_number 19233 _BMRB_flat_file_name bmr19233.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" 556 "13C chemical shifts" 382 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19234 'msp1 E28K variant' stop_ _Original_release_date 2015-09-02 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MSP1 $MSP1 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MSP1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GVDPKHVCVDTRDIPKNAGC FRDDDGTEEWRCLLGYKKGE 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 GLU 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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MSP1 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 '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 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 _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 8.491 0.025 1 2 1 1 GLY HA2 H 3.923 0.025 1 3 1 1 GLY HA3 H 3.969 0.025 1 4 1 1 GLY C C 176.567 0.10 1 5 1 1 GLY CA C 45.258 0.10 1 6 1 1 GLY N N 110.297 0.10 1 7 2 2 VAL H H 7.975 0.025 1 8 2 2 VAL HA H 4.183 0.025 1 9 2 2 VAL HB H 2.053 0.025 1 10 2 2 VAL HG1 H 0.913 0.025 2 11 2 2 VAL HG2 H 0.923 0.025 2 12 2 2 VAL C C 175.051 0.10 1 13 2 2 VAL CA C 61.652 0.10 1 14 2 2 VAL CB C 33.263 0.10 1 15 2 2 VAL CG1 C 21.299 0.10 1 16 2 2 VAL CG2 C 20.579 0.10 1 17 2 2 VAL N N 118.903 0.10 1 18 3 3 ASP H H 8.492 0.025 1 19 3 3 ASP HA H 4.869 0.025 1 20 3 3 ASP HB2 H 2.834 0.025 2 21 3 3 ASP HB3 H 2.726 0.025 2 22 3 3 ASP C C 175.260 0.10 1 23 3 3 ASP CA C 52.066 0.10 1 24 3 3 ASP CB C 41.482 0.10 1 25 3 3 ASP N N 126.208 0.10 1 26 4 4 PRO HA H 3.701 0.025 1 27 4 4 PRO HB2 H 1.615 0.025 2 28 4 4 PRO HB3 H 2.048 0.025 2 29 4 4 PRO HG2 H 2.085 0.025 2 30 4 4 PRO HG3 H 1.756 0.025 2 31 4 4 PRO HD2 H 3.127 0.025 2 32 4 4 PRO HD3 H 3.536 0.025 2 33 4 4 PRO CA C 64.945 0.10 1 34 4 4 PRO CB C 32.972 0.10 1 35 4 4 PRO CG C 26.342 0.10 1 36 4 4 PRO CD C 49.937 0.10 1 37 5 5 LYS H H 8.405 0.025 1 38 5 5 LYS HA H 4.015 0.025 1 39 5 5 LYS HB2 H 1.401 0.025 2 40 5 5 LYS HB3 H 1.633 0.025 2 41 5 5 LYS HG2 H 1.021 0.025 2 42 5 5 LYS HG3 H 0.784 0.025 2 43 5 5 LYS HD2 H 1.557 0.025 2 44 5 5 LYS HD3 H 1.556 0.025 2 45 5 5 LYS HE2 H 2.874 0.025 2 46 5 5 LYS HE3 H 2.883 0.025 2 47 5 5 LYS CA C 57.948 0.10 1 48 5 5 LYS CB C 32.136 0.10 1 49 5 5 LYS CG C 24.246 0.10 1 50 5 5 LYS CD C 29.102 0.10 1 51 5 5 LYS CE C 41.929 0.10 1 52 5 5 LYS N N 118.344 0.10 1 53 6 6 HIS H H 8.073 0.025 1 54 6 6 HIS HA H 4.794 0.025 1 55 6 6 HIS HB2 H 2.727 0.025 2 56 6 6 HIS HD2 H 7.449 0.025 1 57 6 6 HIS HE1 H 8.733 0.025 1 58 6 6 HIS C C 176.828 0.10 1 59 6 6 HIS CB C 28.571 0.10 1 60 6 6 HIS CD2 C 121.387 0.10 1 61 6 6 HIS CE1 C 108.947 0.10 1 62 6 6 HIS N N 113.277 0.10 1 63 7 7 VAL H H 7.177 0.025 1 64 7 7 VAL HA H 4.080 0.025 1 65 7 7 VAL HB H 1.961 0.025 1 66 7 7 VAL HG1 H 1.012 0.025 2 67 7 7 VAL HG2 H 0.962 0.025 2 68 7 7 VAL C C 174.385 0.10 1 69 7 7 VAL CA C 62.087 0.10 1 70 7 7 VAL CB C 32.636 0.10 1 71 7 7 VAL CG1 C 22.592 0.10 1 72 7 7 VAL CG2 C 20.964 0.10 1 73 7 7 VAL N N 122.965 0.10 1 74 8 8 CYS H H 9.071 0.025 1 75 8 8 CYS HA H 4.034 0.025 1 76 8 8 CYS HB2 H 3.162 0.025 2 77 8 8 CYS HB3 H 3.313 0.025 2 78 8 8 CYS C C 175.733 0.10 1 79 8 8 CYS CA C 56.550 0.10 1 80 8 8 CYS CB C 41.750 0.10 1 81 8 8 CYS N N 124.558 0.10 1 82 9 9 VAL H H 9.996 0.025 1 83 9 9 VAL HA H 4.330 0.025 1 84 9 9 VAL HB H 2.041 0.025 1 85 9 9 VAL HG1 H 0.823 0.025 2 86 9 9 VAL HG2 H 0.783 0.025 2 87 9 9 VAL C C 173.766 0.10 1 88 9 9 VAL CA C 62.281 0.10 1 89 9 9 VAL CB C 34.698 0.10 1 90 9 9 VAL CG1 C 21.560 0.10 1 91 9 9 VAL CG2 C 19.111 0.10 1 92 9 9 VAL N N 119.612 0.10 1 93 10 10 ASP H H 9.317 0.025 1 94 10 10 ASP HA H 4.786 0.025 1 95 10 10 ASP HB2 H 2.420 0.025 2 96 10 10 ASP HB3 H 2.756 0.025 2 97 10 10 ASP C C 176.034 0.10 1 98 10 10 ASP CA C 55.768 0.10 1 99 10 10 ASP CB C 41.948 0.10 1 100 10 10 ASP N N 124.847 0.10 1 101 11 11 THR H H 8.592 0.025 1 102 11 11 THR HA H 4.120 0.025 1 103 11 11 THR HB H 4.120 0.025 1 104 11 11 THR HG2 H 1.239 0.025 1 105 11 11 THR C C 176.811 0.10 1 106 11 11 THR CA C 63.739 0.10 1 107 11 11 THR CB C 68.978 0.10 1 108 11 11 THR CG2 C 21.764 0.10 1 109 11 11 THR N N 119.344 0.10 1 110 12 12 ARG H H 8.574 0.025 1 111 12 12 ARG HA H 4.260 0.025 1 112 12 12 ARG HB2 H 1.869 0.025 2 113 12 12 ARG HB3 H 1.723 0.025 2 114 12 12 ARG HG2 H 1.619 0.025 2 115 12 12 ARG HG3 H 1.672 0.025 2 116 12 12 ARG HD2 H 3.189 0.025 2 117 12 12 ARG HD3 H 3.185 0.025 2 118 12 12 ARG HE H 7.230 0.025 1 119 12 12 ARG C C 174.027 0.10 1 120 12 12 ARG CA C 56.194 0.10 1 121 12 12 ARG CB C 31.306 0.10 1 122 12 12 ARG CG C 27.057 0.10 1 123 12 12 ARG CD C 43.122 0.10 1 124 12 12 ARG N N 126.311 0.10 1 125 12 12 ARG NE N 84.812 0.10 1 126 13 13 ASP H H 8.227 0.025 1 127 13 13 ASP HA H 4.503 0.025 1 128 13 13 ASP HB2 H 2.592 0.025 2 129 13 13 ASP HB3 H 2.531 0.025 2 130 13 13 ASP C C 175.618 0.10 1 131 13 13 ASP CA C 53.514 0.10 1 132 13 13 ASP CB C 40.257 0.10 1 133 13 13 ASP N N 118.704 0.10 1 134 14 14 ILE H H 7.804 0.025 1 135 14 14 ILE HA H 3.501 0.025 1 136 14 14 ILE HB H 1.481 0.025 1 137 14 14 ILE HG12 H 1.345 0.025 2 138 14 14 ILE HG13 H 0.665 0.025 2 139 14 14 ILE HG2 H 0.588 0.025 1 140 14 14 ILE HD1 H 0.817 0.025 1 141 14 14 ILE C C 174.568 0.10 1 142 14 14 ILE CA C 58.657 0.10 1 143 14 14 ILE CB C 38.666 0.10 1 144 14 14 ILE CG1 C 28.376 0.10 1 145 14 14 ILE CG2 C 17.090 0.10 1 146 14 14 ILE CD1 C 13.777 0.10 1 147 14 14 ILE N N 122.294 0.10 1 148 15 15 PRO HA H 4.005 0.025 1 149 15 15 PRO HB2 H 1.906 0.025 2 150 15 15 PRO HB3 H 1.085 0.025 2 151 15 15 PRO HG2 H -0.087 0.025 2 152 15 15 PRO HG3 H 0.783 0.025 2 153 15 15 PRO HD2 H 1.550 0.025 2 154 15 15 PRO HD3 H 2.455 0.025 2 155 15 15 PRO CA C 62.651 0.10 1 156 15 15 PRO CB C 31.934 0.10 1 157 15 15 PRO CG C 26.250 0.10 1 158 15 15 PRO CD C 49.767 0.10 1 159 16 16 LYS H H 7.920 0.025 1 160 16 16 LYS HA H 3.957 0.025 1 161 16 16 LYS HB2 H 1.655 0.025 2 162 16 16 LYS HB3 H 1.589 0.025 2 163 16 16 LYS HG2 H 1.393 0.025 2 164 16 16 LYS HG3 H 1.464 0.025 2 165 16 16 LYS HD2 H 1.677 0.025 2 166 16 16 LYS HD3 H 1.677 0.025 2 167 16 16 LYS HE2 H 3.001 0.025 2 168 16 16 LYS HE3 H 3.004 0.025 2 169 16 16 LYS C C 175.712 0.10 1 170 16 16 LYS CA C 57.240 0.10 1 171 16 16 LYS CB C 32.144 0.10 1 172 16 16 LYS CG C 24.904 0.10 1 173 16 16 LYS CD C 29.006 0.10 1 174 16 16 LYS CE C 42.431 0.10 1 175 16 16 LYS N N 120.683 0.10 1 176 17 17 ASN H H 8.764 0.025 1 177 17 17 ASN HA H 3.772 0.025 1 178 17 17 ASN HB2 H 2.372 0.025 2 179 17 17 ASN HB3 H 1.119 0.025 2 180 17 17 ASN HD21 H 7.067 0.025 2 181 17 17 ASN HD22 H 6.818 0.025 2 182 17 17 ASN C C 177.727 0.10 1 183 17 17 ASN CA C 54.876 0.10 1 184 17 17 ASN CB C 35.967 0.10 1 185 17 17 ASN N N 115.246 0.10 1 186 17 17 ASN ND2 N 115.380 0.10 1 187 18 18 ALA H H 7.187 0.025 1 188 18 18 ALA HA H 5.110 0.025 1 189 18 18 ALA HB H 1.242 0.025 1 190 18 18 ALA C C 170.958 0.10 1 191 18 18 ALA CA C 50.632 0.10 1 192 18 18 ALA CB C 24.297 0.10 1 193 18 18 ALA N N 115.740 0.10 1 194 19 19 GLY H H 8.765 0.025 1 195 19 19 GLY HA2 H 2.259 0.025 1 196 19 19 GLY HA3 H 4.287 0.025 1 197 19 19 GLY C C 176.426 0.10 1 198 19 19 GLY CA C 43.292 0.10 1 199 19 19 GLY N N 105.452 0.10 1 200 20 20 CYS H H 8.583 0.025 1 201 20 20 CYS HA H 5.534 0.025 1 202 20 20 CYS HB2 H 2.569 0.025 2 203 20 20 CYS HB3 H 3.307 0.025 2 204 20 20 CYS C C 171.146 0.10 1 205 20 20 CYS CA C 55.675 0.10 1 206 20 20 CYS CB C 41.317 0.10 1 207 20 20 CYS N N 121.792 0.10 1 208 21 21 PHE H H 8.982 0.025 1 209 21 21 PHE HA H 4.575 0.025 1 210 21 21 PHE HB2 H 1.776 0.025 2 211 21 21 PHE HB3 H 1.219 0.025 2 212 21 21 PHE HD1 H 6.583 0.025 1 213 21 21 PHE HD2 H 6.583 0.025 1 214 21 21 PHE HE1 H 6.062 0.025 1 215 21 21 PHE HE2 H 6.062 0.025 1 216 21 21 PHE HZ H 6.232 0.025 1 217 21 21 PHE C C 171.816 0.10 1 218 21 21 PHE CA C 57.263 0.10 1 219 21 21 PHE CB C 41.938 0.10 1 220 21 21 PHE CD1 C 130.877 0.10 1 221 21 21 PHE CE1 C 130.743 0.10 1 222 21 21 PHE CZ C 128.291 0.10 1 223 21 21 PHE N N 133.349 0.10 1 224 22 22 ARG H H 7.442 0.025 1 225 22 22 ARG HA H 4.852 0.025 1 226 22 22 ARG HB2 H 0.933 0.025 2 227 22 22 ARG HB3 H 1.101 0.025 2 228 22 22 ARG HG2 H 1.342 0.025 2 229 22 22 ARG HG3 H 1.481 0.025 2 230 22 22 ARG HD2 H 2.984 0.025 2 231 22 22 ARG HD3 H 3.353 0.025 2 232 22 22 ARG HE H 7.126 0.025 1 233 22 22 ARG C C 172.076 0.10 1 234 22 22 ARG CA C 53.707 0.10 1 235 22 22 ARG CB C 32.382 0.10 1 236 22 22 ARG CG C 27.897 0.10 1 237 22 22 ARG CD C 43.612 0.10 1 238 22 22 ARG N N 131.250 0.10 1 239 22 22 ARG NE N 85.232 0.10 1 240 23 23 ASP H H 8.705 0.025 1 241 23 23 ASP HA H 4.418 0.025 1 242 23 23 ASP HB2 H 3.089 0.025 2 243 23 23 ASP HB3 H 3.089 0.025 2 244 23 23 ASP C C 173.939 0.10 1 245 23 23 ASP CA C 52.925 0.10 1 246 23 23 ASP CB C 41.820 0.10 1 247 23 23 ASP N N 127.231 0.10 1 248 24 24 ASP H H 9.227 0.025 1 249 24 24 ASP HA H 4.324 0.025 1 250 24 24 ASP HB2 H 2.752 0.025 2 251 24 24 ASP HB3 H 2.670 0.025 2 252 24 24 ASP C C 177.747 0.10 1 253 24 24 ASP CA C 57.240 0.10 1 254 24 24 ASP CB C 40.603 0.10 1 255 24 24 ASP N N 121.497 0.10 1 256 25 25 ASP H H 8.241 0.025 1 257 25 25 ASP HA H 4.601 0.025 1 258 25 25 ASP HB2 H 2.953 0.025 2 259 25 25 ASP HB3 H 2.752 0.025 2 260 25 25 ASP C C 176.813 0.10 1 261 25 25 ASP CA C 53.959 0.10 1 262 25 25 ASP CB C 40.529 0.10 1 263 25 25 ASP N N 117.119 0.10 1 264 26 26 GLY H H 8.153 0.025 1 265 26 26 GLY HA2 H 4.268 0.025 1 266 26 26 GLY HA3 H 3.410 0.025 1 267 26 26 GLY C C 176.806 0.10 1 268 26 26 GLY CA C 45.013 0.10 1 269 26 26 GLY N N 108.843 0.10 1 270 27 27 THR H H 8.240 0.025 1 271 27 27 THR HA H 4.177 0.025 1 272 27 27 THR HB H 4.289 0.025 1 273 27 27 THR HG2 H 1.226 0.025 1 274 27 27 THR C C 173.530 0.10 1 275 27 27 THR CA C 63.116 0.10 1 276 27 27 THR CB C 69.167 0.10 1 277 27 27 THR CG2 C 22.092 0.10 1 278 27 27 THR N N 117.394 0.10 1 279 28 28 GLU H H 8.773 0.025 1 280 28 28 GLU HA H 5.288 0.025 1 281 28 28 GLU HB2 H 1.904 0.025 2 282 28 28 GLU HB3 H 1.801 0.025 2 283 28 28 GLU HG2 H 2.650 0.025 2 284 28 28 GLU HG3 H 2.026 0.025 2 285 28 28 GLU C C 174.180 0.10 1 286 28 28 GLU CA C 55.196 0.10 1 287 28 28 GLU CB C 32.008 0.10 1 288 28 28 GLU CG C 37.025 0.10 1 289 28 28 GLU N N 125.068 0.10 1 290 29 29 GLU H H 8.265 0.025 1 291 29 29 GLU HA H 4.719 0.025 1 292 29 29 GLU HB2 H 2.148 0.025 2 293 29 29 GLU HB3 H 2.152 0.025 2 294 29 29 GLU HG2 H 2.420 0.025 2 295 29 29 GLU HG3 H 2.219 0.025 2 296 29 29 GLU C C 175.577 0.10 1 297 29 29 GLU CA C 55.406 0.10 1 298 29 29 GLU CB C 34.323 0.10 1 299 29 29 GLU CG C 36.173 0.10 1 300 29 29 GLU N N 123.579 0.10 1 301 30 30 TRP H H 8.325 0.025 1 302 30 30 TRP HA H 6.307 0.025 1 303 30 30 TRP HB2 H 3.276 0.025 2 304 30 30 TRP HB3 H 2.598 0.025 2 305 30 30 TRP HD1 H 7.121 0.025 1 306 30 30 TRP HE1 H 10.205 0.025 1 307 30 30 TRP HE3 H 6.926 0.025 1 308 30 30 TRP HZ2 H 7.471 0.025 1 309 30 30 TRP HZ3 H 6.927 0.025 1 310 30 30 TRP HH2 H 6.954 0.025 1 311 30 30 TRP C C 173.804 0.10 1 312 30 30 TRP CA C 53.497 0.10 1 313 30 30 TRP CB C 33.775 0.10 1 314 30 30 TRP CD1 C 127.910 0.10 1 315 30 30 TRP CE3 C 120.634 0.10 1 316 30 30 TRP CZ2 C 114.949 0.10 1 317 30 30 TRP CZ3 C 121.751 0.10 1 318 30 30 TRP CH2 C 123.710 0.10 1 319 30 30 TRP N N 120.992 0.10 1 320 30 30 TRP NE1 N 130.031 0.10 1 321 31 31 ARG H H 8.909 0.025 1 322 31 31 ARG HA H 4.543 0.025 1 323 31 31 ARG HB2 H 1.759 0.025 2 324 31 31 ARG HB3 H 0.969 0.025 2 325 31 31 ARG HG2 H 1.607 0.025 2 326 31 31 ARG HG3 H 1.194 0.025 2 327 31 31 ARG HD2 H 2.733 0.025 2 328 31 31 ARG HD3 H 1.025 0.025 2 329 31 31 ARG HE H 6.875 0.025 1 330 31 31 ARG C C 174.628 0.10 1 331 31 31 ARG CA C 54.875 0.10 1 332 31 31 ARG CB C 35.841 0.10 1 333 31 31 ARG CG C 28.202 0.10 1 334 31 31 ARG CD C 42.717 0.10 1 335 31 31 ARG N N 118.834 0.10 1 336 31 31 ARG NE N 86.180 0.10 1 337 32 32 CYS H H 9.221 0.025 1 338 32 32 CYS HA H 4.994 0.025 1 339 32 32 CYS HB2 H 3.035 0.025 2 340 32 32 CYS HB3 H 2.664 0.025 2 341 32 32 CYS C C 175.318 0.10 1 342 32 32 CYS CA C 54.261 0.10 1 343 32 32 CYS CB C 36.372 0.10 1 344 32 32 CYS N N 119.717 0.10 1 345 33 33 LEU H H 8.292 0.025 1 346 33 33 LEU HA H 4.383 0.025 1 347 33 33 LEU HB2 H 1.873 0.025 2 348 33 33 LEU HB3 H 1.513 0.025 2 349 33 33 LEU HG H 1.202 0.025 1 350 33 33 LEU HD1 H 0.775 0.025 2 351 33 33 LEU HD2 H 0.758 0.025 2 352 33 33 LEU C C 173.561 0.10 1 353 33 33 LEU CA C 54.192 0.10 1 354 33 33 LEU CB C 41.450 0.10 1 355 33 33 LEU CG C 27.728 0.10 1 356 33 33 LEU CD1 C 22.077 0.10 1 357 33 33 LEU CD2 C 25.596 0.10 1 358 33 33 LEU N N 120.192 0.10 1 359 34 34 LEU H H 8.516 0.025 1 360 34 34 LEU HA H 4.312 0.025 1 361 34 34 LEU HB2 H 1.537 0.025 2 362 34 34 LEU HB3 H 1.819 0.025 2 363 34 34 LEU HG H 1.878 0.025 1 364 34 34 LEU HD1 H 1.046 0.025 2 365 34 34 LEU HD2 H 0.753 0.025 2 366 34 34 LEU C C 175.970 0.10 1 367 34 34 LEU CA C 56.936 0.10 1 368 34 34 LEU CB C 40.773 0.10 1 369 34 34 LEU CG C 26.832 0.10 1 370 34 34 LEU CD1 C 26.130 0.10 1 371 34 34 LEU CD2 C 22.100 0.10 1 372 34 34 LEU N N 117.059 0.10 1 373 35 35 GLY H H 8.356 0.025 1 374 35 35 GLY HA2 H 3.055 0.025 1 375 35 35 GLY HA3 H 3.996 0.025 1 376 35 35 GLY C C 178.974 0.10 1 377 35 35 GLY CA C 44.309 0.10 1 378 35 35 GLY N N 106.613 0.10 1 379 36 36 TYR H H 8.728 0.025 1 380 36 36 TYR HA H 5.146 0.025 1 381 36 36 TYR HB2 H 2.676 0.025 2 382 36 36 TYR HB3 H 3.347 0.025 2 383 36 36 TYR HD1 H 6.636 0.025 1 384 36 36 TYR HD2 H 6.636 0.025 1 385 36 36 TYR HE1 H 6.687 0.025 1 386 36 36 TYR HE2 H 6.687 0.025 1 387 36 36 TYR C C 172.952 0.10 1 388 36 36 TYR CA C 56.948 0.10 1 389 36 36 TYR CB C 41.411 0.10 1 390 36 36 TYR CD1 C 133.025 0.10 1 391 36 36 TYR CE1 C 118.006 0.10 1 392 36 36 TYR N N 119.297 0.10 1 393 37 37 LYS H H 9.959 0.025 1 394 37 37 LYS HA H 4.869 0.025 1 395 37 37 LYS HB2 H 1.992 0.025 2 396 37 37 LYS HB3 H 1.593 0.025 2 397 37 37 LYS HG2 H 1.106 0.025 2 398 37 37 LYS HG3 H 1.109 0.025 2 399 37 37 LYS HD2 H 1.344 0.025 2 400 37 37 LYS HD3 H 1.595 0.025 2 401 37 37 LYS HE2 H 2.883 0.025 2 402 37 37 LYS HE3 H 2.950 0.025 2 403 37 37 LYS C C 174.553 0.10 1 404 37 37 LYS CA C 53.889 0.10 1 405 37 37 LYS CB C 36.216 0.10 1 406 37 37 LYS CG C 23.713 0.10 1 407 37 37 LYS CD C 29.785 0.10 1 408 37 37 LYS CE C 42.407 0.10 1 409 37 37 LYS N N 119.686 0.10 1 410 38 38 LYS H H 8.714 0.025 1 411 38 38 LYS HA H 4.918 0.025 1 412 38 38 LYS HB2 H 1.960 0.025 2 413 38 38 LYS HB3 H 1.907 0.025 2 414 38 38 LYS HG2 H 1.904 0.025 2 415 38 38 LYS HG3 H 1.904 0.025 2 416 38 38 LYS HD2 H 1.966 0.025 2 417 38 38 LYS HD3 H 1.816 0.025 2 418 38 38 LYS HE2 H 3.099 0.025 2 419 38 38 LYS HE3 H 3.099 0.025 2 420 38 38 LYS C C 173.933 0.10 1 421 38 38 LYS CA C 58.047 0.10 1 422 38 38 LYS CB C 32.800 0.10 1 423 38 38 LYS CG C 25.297 0.10 1 424 38 38 LYS CD C 29.227 0.10 1 425 38 38 LYS CE C 42.379 0.10 1 426 38 38 LYS N N 124.099 0.10 1 427 39 39 GLY H H 8.582 0.025 1 428 39 39 GLY HA2 H 4.541 0.025 1 429 39 39 GLY HA3 H 3.561 0.025 1 430 39 39 GLY C C 178.245 0.10 1 431 39 39 GLY CA C 43.878 0.10 1 432 39 39 GLY N N 114.988 0.10 1 433 40 40 GLU H H 8.355 0.025 1 434 40 40 GLU HA H 4.272 0.025 1 435 40 40 GLU HB2 H 1.989 0.025 2 436 40 40 GLU HB3 H 1.990 0.025 2 437 40 40 GLU HG2 H 2.320 0.025 2 438 40 40 GLU HG3 H 2.319 0.025 2 439 40 40 GLU C C 173.330 0.10 1 440 40 40 GLU CA C 56.853 0.10 1 441 40 40 GLU CB C 29.925 0.10 1 442 40 40 GLU CG C 36.178 0.10 1 443 40 40 GLU N N 120.722 0.10 1 444 41 41 GLY H H 8.954 0.025 1 445 41 41 GLY HA2 H 3.944 0.025 1 446 41 41 GLY HA3 H 3.893 0.025 1 447 41 41 GLY C C 178.546 0.10 1 448 41 41 GLY CA C 46.109 0.10 1 449 41 41 GLY N N 113.727 0.10 1 450 42 42 ASN H H 8.831 0.025 1 451 42 42 ASN HA H 4.981 0.025 1 452 42 42 ASN HB2 H 2.861 0.025 2 453 42 42 ASN HB3 H 2.892 0.025 2 454 42 42 ASN HD21 H 7.737 0.025 2 455 42 42 ASN HD22 H 7.078 0.025 2 456 42 42 ASN C C 174.567 0.10 1 457 42 42 ASN CA C 52.651 0.10 1 458 42 42 ASN CB C 37.023 0.10 1 459 42 42 ASN N N 121.167 0.10 1 460 42 42 ASN ND2 N 113.809 0.10 1 461 43 43 THR H H 7.364 0.025 1 462 43 43 THR HA H 4.562 0.025 1 463 43 43 THR HB H 3.998 0.025 1 464 43 43 THR HG2 H 1.167 0.025 1 465 43 43 THR C C 173.690 0.10 1 466 43 43 THR CA C 59.747 0.10 1 467 43 43 THR CB C 72.824 0.10 1 468 43 43 THR CG2 C 21.901 0.10 1 469 43 43 THR N N 107.732 0.10 1 470 44 44 CYS H H 8.957 0.025 1 471 44 44 CYS HA H 5.414 0.025 1 472 44 44 CYS HB2 H 3.002 0.025 2 473 44 44 CYS HB3 H 2.631 0.025 2 474 44 44 CYS C C 173.834 0.10 1 475 44 44 CYS CA C 54.753 0.10 1 476 44 44 CYS CB C 42.023 0.10 1 477 44 44 CYS N N 120.345 0.10 1 478 45 45 VAL H H 9.620 0.025 1 479 45 45 VAL HA H 4.885 0.025 1 480 45 45 VAL HB H 2.393 0.025 1 481 45 45 VAL HG1 H 1.007 0.025 2 482 45 45 VAL HG2 H 0.837 0.025 2 483 45 45 VAL C C 174.038 0.10 1 484 45 45 VAL CA C 58.845 0.10 1 485 45 45 VAL CB C 34.096 0.10 1 486 45 45 VAL CG1 C 21.623 0.10 1 487 45 45 VAL CG2 C 18.650 0.10 1 488 45 45 VAL N N 118.267 0.10 1 489 46 46 GLU H H 9.118 0.025 1 490 46 46 GLU HA H 3.554 0.025 1 491 46 46 GLU HB2 H 1.908 0.025 2 492 46 46 GLU HB3 H 1.798 0.025 2 493 46 46 GLU HG2 H 2.167 0.025 2 494 46 46 GLU HG3 H 2.179 0.025 2 495 46 46 GLU C C 175.678 0.10 1 496 46 46 GLU CA C 58.782 0.10 1 497 46 46 GLU CB C 29.800 0.10 1 498 46 46 GLU CG C 36.643 0.10 1 499 46 46 GLU N N 122.889 0.10 1 500 47 47 ASN H H 8.314 0.025 1 501 47 47 ASN HA H 4.729 0.025 1 502 47 47 ASN HB2 H 2.707 0.025 2 503 47 47 ASN HB3 H 1.831 0.025 2 504 47 47 ASN HD21 H 7.973 0.025 2 505 47 47 ASN HD22 H 7.379 0.025 2 506 47 47 ASN C C 175.176 0.10 1 507 47 47 ASN CA C 50.135 0.10 1 508 47 47 ASN CB C 38.412 0.10 1 509 47 47 ASN N N 121.062 0.10 1 510 47 47 ASN ND2 N 111.418 0.10 1 511 48 48 ASN H H 8.556 0.025 1 512 48 48 ASN HA H 4.600 0.025 1 513 48 48 ASN HB2 H 2.764 0.025 2 514 48 48 ASN HB3 H 2.806 0.025 2 515 48 48 ASN HD21 H 7.682 0.025 2 516 48 48 ASN HD22 H 7.000 0.025 2 517 48 48 ASN C C 173.388 0.10 1 518 48 48 ASN CA C 53.613 0.10 1 519 48 48 ASN CB C 38.657 0.10 1 520 48 48 ASN N N 119.366 0.10 1 521 48 48 ASN ND2 N 113.198 0.10 1 522 49 49 ASN H H 7.738 0.025 1 523 49 49 ASN HA H 5.047 0.025 1 524 49 49 ASN HB2 H 2.745 0.025 2 525 49 49 ASN HB3 H 2.414 0.025 2 526 49 49 ASN HD21 H 7.499 0.025 2 527 49 49 ASN HD22 H 6.821 0.025 2 528 49 49 ASN C C 175.260 0.10 1 529 49 49 ASN CA C 51.693 0.10 1 530 49 49 ASN CB C 39.730 0.10 1 531 49 49 ASN N N 115.522 0.10 1 532 49 49 ASN ND2 N 112.095 0.10 1 533 50 50 PRO HA H 4.311 0.025 1 534 50 50 PRO HB2 H 1.969 0.025 2 535 50 50 PRO HB3 H 1.805 0.025 2 536 50 50 PRO HG2 H 2.140 0.025 2 537 50 50 PRO HG3 H 1.876 0.025 2 538 50 50 PRO HD2 H 3.518 0.025 2 539 50 50 PRO HD3 H 3.267 0.025 2 540 50 50 PRO CA C 63.529 0.10 1 541 50 50 PRO CB C 31.974 0.10 1 542 50 50 PRO CG C 28.023 0.10 1 543 50 50 PRO CD C 49.320 0.10 1 544 51 51 THR H H 8.531 0.025 1 545 51 51 THR HA H 4.694 0.025 1 546 51 51 THR HB H 4.326 0.025 1 547 51 51 THR HG2 H 1.209 0.025 1 548 51 51 THR C C 176.493 0.10 1 549 51 51 THR CA C 59.525 0.10 1 550 51 51 THR CB C 69.381 0.10 1 551 51 51 THR CG2 C 20.645 0.10 1 552 51 51 THR N N 115.962 0.10 1 553 52 52 CYS H H 8.935 0.025 1 554 52 52 CYS HA H 4.369 0.025 1 555 52 52 CYS HB2 H 3.056 0.025 2 556 52 52 CYS HB3 H 2.690 0.025 2 557 52 52 CYS C C 174.297 0.10 1 558 52 52 CYS CA C 55.998 0.10 1 559 52 52 CYS CB C 36.852 0.10 1 560 52 52 CYS N N 125.336 0.10 1 561 53 53 ASP H H 8.312 0.025 1 562 53 53 ASP HA H 4.493 0.025 1 563 53 53 ASP HB2 H 2.759 0.025 2 564 53 53 ASP HB3 H 2.601 0.025 2 565 53 53 ASP C C 175.371 0.10 1 566 53 53 ASP CA C 55.656 0.10 1 567 53 53 ASP CB C 40.922 0.10 1 568 53 53 ASP N N 116.926 0.10 1 569 54 54 ILE H H 7.550 0.025 1 570 54 54 ILE HA H 4.350 0.025 1 571 54 54 ILE HB H 1.714 0.025 1 572 54 54 ILE HG12 H 1.375 0.025 2 573 54 54 ILE HG13 H 1.042 0.025 2 574 54 54 ILE HG2 H 0.893 0.025 1 575 54 54 ILE HD1 H 0.846 0.025 1 576 54 54 ILE HD1 H 0.844 0.025 1 577 54 54 ILE HD1 H 0.846 0.025 1 578 54 54 ILE C C 175.503 0.10 1 579 54 54 ILE CA C 60.200 0.10 1 580 54 54 ILE CB C 39.906 0.10 1 581 54 54 ILE CG1 C 27.050 0.10 1 582 54 54 ILE CG2 C 16.849 0.10 1 583 54 54 ILE CD1 C 12.461 0.10 1 584 54 54 ILE N N 119.577 0.10 1 585 55 55 ASN H H 9.522 0.025 1 586 55 55 ASN HA H 4.466 0.025 1 587 55 55 ASN HB2 H 2.548 0.025 2 588 55 55 ASN HB3 H 3.259 0.025 2 589 55 55 ASN HD21 H 6.976 0.025 2 590 55 55 ASN HD22 H 7.578 0.025 2 591 55 55 ASN C C 176.224 0.10 1 592 55 55 ASN CA C 54.165 0.10 1 593 55 55 ASN CB C 37.567 0.10 1 594 55 55 ASN N N 126.763 0.10 1 595 55 55 ASN ND2 N 111.838 0.10 1 596 56 56 ASN H H 9.256 0.025 1 597 56 56 ASN HA H 4.713 0.025 1 598 56 56 ASN HB2 H 3.196 0.025 2 599 56 56 ASN HB3 H 2.284 0.025 2 600 56 56 ASN HD21 H 7.024 0.025 2 601 56 56 ASN HD22 H 6.542 0.025 2 602 56 56 ASN C C 176.325 0.10 1 603 56 56 ASN CA C 53.877 0.10 1 604 56 56 ASN CB C 39.394 0.10 1 605 56 56 ASN N N 119.872 0.10 1 606 56 56 ASN ND2 N 111.243 0.10 1 607 57 57 GLY H H 7.906 0.025 1 608 57 57 GLY HA2 H 3.514 0.025 1 609 57 57 GLY HA3 H 4.119 0.025 1 610 57 57 GLY C C 175.952 0.10 1 611 57 57 GLY CA C 46.570 0.10 1 612 57 57 GLY N N 106.053 0.10 1 613 58 58 GLY H H 8.133 0.025 1 614 58 58 GLY HA2 H 4.453 0.025 1 615 58 58 GLY HA3 H 3.506 0.025 1 616 58 58 GLY C C 172.622 0.10 1 617 58 58 GLY CA C 44.203 0.10 1 618 58 58 GLY N N 105.857 0.10 1 619 59 59 CYS H H 7.838 0.025 1 620 59 59 CYS HA H 4.321 0.025 1 621 59 59 CYS HB2 H 3.071 0.025 2 622 59 59 CYS HB3 H 2.829 0.025 2 623 59 59 CYS C C 175.193 0.10 1 624 59 59 CYS CA C 52.856 0.10 1 625 59 59 CYS CB C 37.201 0.10 1 626 59 59 CYS N N 119.082 0.10 1 627 60 60 ASP H H 8.692 0.025 1 628 60 60 ASP HA H 4.379 0.025 1 629 60 60 ASP HB2 H 2.416 0.025 2 630 60 60 ASP HB3 H 2.280 0.025 2 631 60 60 ASP C C 173.626 0.10 1 632 60 60 ASP CA C 53.889 0.10 1 633 60 60 ASP CB C 44.657 0.10 1 634 60 60 ASP N N 123.667 0.10 1 635 61 61 PRO HA H 4.160 0.025 1 636 61 61 PRO HB2 H 2.440 0.025 2 637 61 61 PRO HB3 H 1.944 0.025 2 638 61 61 PRO HG2 H 2.087 0.025 2 639 61 61 PRO HG3 H 2.061 0.025 2 640 61 61 PRO HD2 H 3.801 0.025 2 641 61 61 PRO HD3 H 3.586 0.025 2 642 61 61 PRO CA C 65.734 0.10 1 643 61 61 PRO CB C 32.767 0.10 1 644 61 61 PRO CG C 27.612 0.10 1 645 61 61 PRO CD C 50.881 0.10 1 646 62 62 THR H H 9.126 0.025 1 647 62 62 THR HA H 4.365 0.025 1 648 62 62 THR HB H 4.365 0.025 1 649 62 62 THR HG2 H 1.247 0.025 1 650 62 62 THR C C 177.498 0.10 1 651 62 62 THR CA C 62.575 0.10 1 652 62 62 THR CB C 69.990 0.10 1 653 62 62 THR CG2 C 21.506 0.10 1 654 62 62 THR N N 107.843 0.10 1 655 63 63 ALA H H 8.086 0.025 1 656 63 63 ALA HA H 4.555 0.025 1 657 63 63 ALA HB H 1.402 0.025 1 658 63 63 ALA C C 175.190 0.10 1 659 63 63 ALA CA C 51.452 0.10 1 660 63 63 ALA CB C 19.655 0.10 1 661 63 63 ALA N N 125.186 0.10 1 662 64 64 SER H H 8.935 0.025 1 663 64 64 SER HA H 4.738 0.025 1 664 64 64 SER HB2 H 3.843 0.025 2 665 64 64 SER HB3 H 3.928 0.025 2 666 64 64 SER C C 178.959 0.10 1 667 64 64 SER CA C 58.168 0.10 1 668 64 64 SER CB C 63.911 0.10 1 669 64 64 SER N N 116.288 0.10 1 670 65 65 CYS H H 8.772 0.025 1 671 65 65 CYS HA H 5.190 0.025 1 672 65 65 CYS HB2 H 2.755 0.025 2 673 65 65 CYS HB3 H 2.321 0.025 2 674 65 65 CYS C C 172.649 0.10 1 675 65 65 CYS CA C 55.814 0.10 1 676 65 65 CYS CB C 37.995 0.10 1 677 65 65 CYS N N 126.968 0.10 1 678 66 66 GLN H H 8.918 0.025 1 679 66 66 GLN HA H 4.668 0.025 1 680 66 66 GLN HB2 H 2.393 0.025 2 681 66 66 GLN HB3 H 2.296 0.025 2 682 66 66 GLN HG2 H 1.951 0.025 2 683 66 66 GLN HG3 H 2.050 0.025 2 684 66 66 GLN HE21 H 6.891 0.025 2 685 66 66 GLN HE22 H 7.572 0.025 2 686 66 66 GLN C C 173.806 0.10 1 687 66 66 GLN CA C 55.693 0.10 1 688 66 66 GLN CB C 34.083 0.10 1 689 66 66 GLN CG C 33.353 0.10 1 690 66 66 GLN N N 129.291 0.10 1 691 66 66 GLN NE2 N 112.350 0.10 1 692 67 67 ASN H H 8.732 0.025 1 693 67 67 ASN HA H 5.161 0.025 1 694 67 67 ASN HB2 H 2.746 0.025 2 695 67 67 ASN HB3 H 2.684 0.025 2 696 67 67 ASN HD21 H 7.492 0.025 2 697 67 67 ASN HD22 H 6.923 0.025 2 698 67 67 ASN C C 173.811 0.10 1 699 67 67 ASN CA C 53.389 0.10 1 700 67 67 ASN CB C 39.924 0.10 1 701 67 67 ASN N N 123.176 0.10 1 702 67 67 ASN ND2 N 112.910 0.10 1 703 68 68 ALA H H 8.826 0.025 1 704 68 68 ALA HA H 4.581 0.025 1 705 68 68 ALA HB H 1.312 0.025 1 706 68 68 ALA C C 174.667 0.10 1 707 68 68 ALA CA C 50.796 0.10 1 708 68 68 ALA CB C 21.700 0.10 1 709 68 68 ALA N N 126.832 0.10 1 710 69 69 GLU H H 8.444 0.025 1 711 69 69 GLU HA H 4.407 0.025 1 712 69 69 GLU HB2 H 1.928 0.025 2 713 69 69 GLU HB3 H 1.995 0.025 2 714 69 69 GLU HG2 H 2.214 0.025 2 715 69 69 GLU HG3 H 2.238 0.025 2 716 69 69 GLU C C 176.187 0.10 1 717 69 69 GLU CA C 56.071 0.10 1 718 69 69 GLU CB C 29.768 0.10 1 719 69 69 GLU CG C 36.216 0.10 1 720 69 69 GLU N N 120.847 0.10 1 721 70 70 SER H H 7.927 0.025 1 722 70 70 SER HA H 4.524 0.025 1 723 70 70 SER HB2 H 3.832 0.025 2 724 70 70 SER HB3 H 3.190 0.025 2 725 70 70 SER C C 176.076 0.10 1 726 70 70 SER CA C 57.674 0.10 1 727 70 70 SER CB C 63.778 0.10 1 728 70 70 SER N N 117.950 0.10 1 729 71 71 THR H H 8.191 0.025 1 730 71 71 THR HA H 4.365 0.025 1 731 71 71 THR HB H 4.420 0.025 1 732 71 71 THR HG2 H 1.263 0.025 1 733 71 71 THR C C 174.256 0.10 1 734 71 71 THR CA C 62.575 0.10 1 735 71 71 THR CB C 68.936 0.10 1 736 71 71 THR CG2 C 21.578 0.10 1 737 71 71 THR N N 114.523 0.10 1 738 72 72 GLU H H 8.569 0.025 1 739 72 72 GLU HA H 4.490 0.025 1 740 72 72 GLU HB2 H 1.872 0.025 2 741 72 72 GLU HB3 H 1.989 0.025 2 742 72 72 GLU HG2 H 2.217 0.025 2 743 72 72 GLU HG3 H 2.217 0.025 2 744 72 72 GLU C C 175.075 0.10 1 745 72 72 GLU CA C 55.323 0.10 1 746 72 72 GLU CB C 30.148 0.10 1 747 72 72 GLU CG C 36.184 0.10 1 748 72 72 GLU N N 123.200 0.10 1 749 73 73 ASN H H 9.062 0.025 1 750 73 73 ASN HA H 4.213 0.025 1 751 73 73 ASN HB2 H 2.817 0.025 2 752 73 73 ASN HB3 H 2.760 0.025 2 753 73 73 ASN HD21 H 6.936 0.025 2 754 73 73 ASN HD22 H 7.500 0.025 2 755 73 73 ASN C C 177.222 0.10 1 756 73 73 ASN CA C 57.040 0.10 1 757 73 73 ASN CB C 38.403 0.10 1 758 73 73 ASN N N 125.044 0.10 1 759 73 73 ASN ND2 N 112.474 0.10 1 760 74 74 SER H H 8.605 0.025 1 761 74 74 SER HA H 3.928 0.025 1 762 74 74 SER HB2 H 3.957 0.025 2 763 74 74 SER HB3 H 4.070 0.025 2 764 74 74 SER C C 177.270 0.10 1 765 74 74 SER CA C 60.099 0.10 1 766 74 74 SER CB C 63.032 0.10 1 767 74 74 SER N N 112.095 0.10 1 768 75 75 LYS H H 7.811 0.025 1 769 75 75 LYS HA H 4.669 0.025 1 770 75 75 LYS HB2 H 1.893 0.025 2 771 75 75 LYS HB3 H 2.083 0.025 2 772 75 75 LYS HG2 H 1.376 0.025 2 773 75 75 LYS HG3 H 1.276 0.025 2 774 75 75 LYS HD2 H 1.581 0.025 2 775 75 75 LYS HD3 H 1.701 0.025 2 776 75 75 LYS HE2 H 2.979 0.025 2 777 75 75 LYS HE3 H 2.972 0.025 2 778 75 75 LYS C C 174.739 0.10 1 779 75 75 LYS CA C 55.682 0.10 1 780 75 75 LYS CB C 32.773 0.10 1 781 75 75 LYS CG C 24.897 0.10 1 782 75 75 LYS CD C 28.538 0.10 1 783 75 75 LYS CE C 42.421 0.10 1 784 75 75 LYS N N 121.700 0.10 1 785 76 76 LYS H H 6.905 0.025 1 786 76 76 LYS HA H 4.324 0.025 1 787 76 76 LYS HB2 H 1.643 0.025 2 788 76 76 LYS HB3 H 2.199 0.025 2 789 76 76 LYS HG2 H 1.729 0.025 2 790 76 76 LYS HG3 H 1.491 0.025 2 791 76 76 LYS HD2 H 1.838 0.025 2 792 76 76 LYS HD3 H 1.642 0.025 2 793 76 76 LYS HE2 H 3.054 0.025 2 794 76 76 LYS HE3 H 2.787 0.025 2 795 76 76 LYS C C 175.646 0.10 1 796 76 76 LYS CA C 58.273 0.10 1 797 76 76 LYS CB C 34.642 0.10 1 798 76 76 LYS CG C 26.817 0.10 1 799 76 76 LYS CD C 30.588 0.10 1 800 76 76 LYS CE C 42.629 0.10 1 801 76 76 LYS N N 117.917 0.10 1 802 77 77 ILE H H 7.646 0.025 1 803 77 77 ILE HA H 4.847 0.025 1 804 77 77 ILE HB H 1.864 0.025 1 805 77 77 ILE HG12 H 1.355 0.025 2 806 77 77 ILE HG13 H 1.619 0.025 2 807 77 77 ILE HG2 H 0.956 0.025 1 808 77 77 ILE HD1 H 0.633 0.025 1 809 77 77 ILE HD1 H 0.631 0.025 1 810 77 77 ILE HD1 H 0.633 0.025 1 811 77 77 ILE C C 174.474 0.10 1 812 77 77 ILE CA C 57.124 0.10 1 813 77 77 ILE CB C 39.693 0.10 1 814 77 77 ILE CG1 C 25.602 0.10 1 815 77 77 ILE CG2 C 18.831 0.10 1 816 77 77 ILE CD1 C 10.434 0.10 1 817 77 77 ILE N N 119.371 0.10 1 818 78 78 ILE H H 8.922 0.025 1 819 78 78 ILE HA H 4.205 0.025 1 820 78 78 ILE HB H 1.597 0.025 1 821 78 78 ILE HG12 H 1.375 0.025 2 822 78 78 ILE HG13 H 0.991 0.025 2 823 78 78 ILE HG2 H 0.812 0.025 1 824 78 78 ILE HD1 H 0.768 0.025 1 825 78 78 ILE HD1 H 0.766 0.025 1 826 78 78 ILE HD1 H 0.768 0.025 1 827 78 78 ILE C C 175.443 0.10 1 828 78 78 ILE CA C 60.377 0.10 1 829 78 78 ILE CB C 40.481 0.10 1 830 78 78 ILE CG1 C 27.152 0.10 1 831 78 78 ILE CG2 C 17.450 0.10 1 832 78 78 ILE CD1 C 13.250 0.10 1 833 78 78 ILE N N 125.724 0.10 1 834 79 79 CYS H H 9.249 0.025 1 835 79 79 CYS HA H 5.532 0.025 1 836 79 79 CYS HB2 H 2.756 0.025 2 837 79 79 CYS HB3 H 3.505 0.025 2 838 79 79 CYS C C 174.303 0.10 1 839 79 79 CYS CA C 52.048 0.10 1 840 79 79 CYS CB C 39.167 0.10 1 841 79 79 CYS N N 128.647 0.10 1 842 80 80 THR H H 8.965 0.025 1 843 80 80 THR HA H 4.637 0.025 1 844 80 80 THR HB H 3.971 0.025 1 845 80 80 THR HG2 H 1.259 0.025 1 846 80 80 THR C C 175.312 0.10 1 847 80 80 THR CA C 61.766 0.10 1 848 80 80 THR CB C 70.618 0.10 1 849 80 80 THR CG2 C 21.022 0.10 1 850 80 80 THR N N 119.275 0.10 1 851 81 81 CYS H H 9.268 0.025 1 852 81 81 CYS HA H 4.617 0.025 1 853 81 81 CYS HB2 H 2.409 0.025 2 854 81 81 CYS HB3 H 3.968 0.025 2 855 81 81 CYS C C 175.495 0.10 1 856 81 81 CYS CA C 55.780 0.10 1 857 81 81 CYS CB C 37.420 0.10 1 858 81 81 CYS N N 128.422 0.10 1 859 82 82 LYS H H 8.983 0.025 1 860 82 82 LYS HA H 4.688 0.025 1 861 82 82 LYS HB2 H 1.897 0.025 2 862 82 82 LYS HB3 H 1.733 0.025 2 863 82 82 LYS HG2 H 1.460 0.025 2 864 82 82 LYS HG3 H 1.460 0.025 2 865 82 82 LYS HD2 H 1.723 0.025 2 866 82 82 LYS HD3 H 1.701 0.025 2 867 82 82 LYS HE2 H 3.025 0.025 2 868 82 82 LYS HE3 H 3.098 0.025 2 869 82 82 LYS C C 173.604 0.10 1 870 82 82 LYS CA C 54.264 0.10 1 871 82 82 LYS CB C 35.826 0.10 1 872 82 82 LYS CG C 23.934 0.10 1 873 82 82 LYS CD C 29.176 0.10 1 874 82 82 LYS CE C 42.392 0.10 1 875 82 82 LYS N N 121.177 0.10 1 876 83 83 GLU H H 8.732 0.025 1 877 83 83 GLU HA H 3.959 0.025 1 878 83 83 GLU HB2 H 1.808 0.025 2 879 83 83 GLU HB3 H 2.003 0.025 2 880 83 83 GLU HG2 H 2.329 0.025 2 881 83 83 GLU HG3 H 2.397 0.025 2 882 83 83 GLU C C 175.462 0.10 1 883 83 83 GLU CA C 56.432 0.10 1 884 83 83 GLU CB C 28.547 0.10 1 885 83 83 GLU CG C 34.899 0.10 1 886 83 83 GLU N N 120.465 0.10 1 887 84 84 PRO HA H 5.198 0.025 1 888 84 84 PRO HB2 H 2.594 0.025 2 889 84 84 PRO HB3 H 2.240 0.025 2 890 84 84 PRO HG2 H 2.079 0.025 2 891 84 84 PRO HG3 H 1.752 0.025 2 892 84 84 PRO HD2 H 3.538 0.025 2 893 84 84 PRO HD3 H 3.691 0.025 2 894 84 84 PRO CA C 63.921 0.10 1 895 84 84 PRO CB C 33.147 0.10 1 896 84 84 PRO CG C 24.641 0.10 1 897 84 84 PRO CD C 49.941 0.10 1 898 85 85 THR H H 8.951 0.025 1 899 85 85 THR HA H 4.347 0.025 1 900 85 85 THR HB H 3.785 0.025 1 901 85 85 THR HG2 H 1.052 0.025 1 902 85 85 THR C C 175.451 0.10 1 903 85 85 THR CA C 57.125 0.10 1 904 85 85 THR CB C 68.475 0.10 1 905 85 85 THR CG2 C 20.936 0.10 1 906 85 85 THR N N 115.903 0.10 1 907 86 86 PRO HA H 4.336 0.025 1 908 86 86 PRO HB2 H 1.970 0.025 2 909 86 86 PRO HB3 H 2.330 0.025 2 910 86 86 PRO HG2 H 2.042 0.025 2 911 86 86 PRO HG3 H 2.041 0.025 2 912 86 86 PRO HD2 H 3.956 0.025 2 913 86 86 PRO HD3 H 3.848 0.025 2 914 86 86 PRO CA C 64.472 0.10 1 915 86 86 PRO CB C 32.166 0.10 1 916 86 86 PRO CG C 27.292 0.10 1 917 86 86 PRO CD C 50.979 0.10 1 918 87 87 ASN H H 8.005 0.025 1 919 87 87 ASN HA H 4.695 0.025 1 920 87 87 ASN HB2 H 2.898 0.025 2 921 87 87 ASN HB3 H 2.476 0.025 2 922 87 87 ASN HD21 H 7.318 0.025 2 923 87 87 ASN HD22 H 6.711 0.025 2 924 87 87 ASN C C 175.338 0.10 1 925 87 87 ASN CA C 53.716 0.10 1 926 87 87 ASN CB C 39.450 0.10 1 927 87 87 ASN N N 119.753 0.10 1 928 87 87 ASN ND2 N 114.541 0.10 1 929 88 88 ALA H H 8.480 0.025 1 930 88 88 ALA HA H 5.124 0.025 1 931 88 88 ALA HB H 1.257 0.025 1 932 88 88 ALA C C 172.680 0.10 1 933 88 88 ALA CA C 52.078 0.10 1 934 88 88 ALA CB C 21.350 0.10 1 935 88 88 ALA N N 127.701 0.10 1 936 89 89 TYR H H 8.836 0.025 1 937 89 89 TYR HA H 4.579 0.025 1 938 89 89 TYR HB2 H 2.766 0.025 2 939 89 89 TYR HB3 H 2.479 0.025 2 940 89 89 TYR HD1 H 6.876 0.025 1 941 89 89 TYR HD2 H 6.876 0.025 1 942 89 89 TYR HE1 H 6.736 0.025 1 943 89 89 TYR HE2 H 6.736 0.025 1 944 89 89 TYR C C 177.578 0.10 1 945 89 89 TYR CA C 57.280 0.10 1 946 89 89 TYR CB C 41.114 0.10 1 947 89 89 TYR CD1 C 133.170 0.10 1 948 89 89 TYR CE1 C 118.090 0.10 1 949 89 89 TYR N N 120.206 0.10 1 950 90 90 TYR H H 9.649 0.025 1 951 90 90 TYR HA H 4.339 0.025 1 952 90 90 TYR HB2 H 3.249 0.025 2 953 90 90 TYR HB3 H 3.397 0.025 2 954 90 90 TYR HD1 H 7.266 0.025 1 955 90 90 TYR HD2 H 7.266 0.025 1 956 90 90 TYR HE1 H 7.028 0.025 1 957 90 90 TYR HE2 H 7.028 0.025 1 958 90 90 TYR C C 176.890 0.10 1 959 90 90 TYR CA C 59.856 0.10 1 960 90 90 TYR CB C 35.739 0.10 1 961 90 90 TYR CD1 C 133.469 0.10 1 962 90 90 TYR CE1 C 118.463 0.10 1 963 90 90 TYR N N 123.439 0.10 1 964 91 91 GLU H H 8.987 0.025 1 965 91 91 GLU HA H 3.899 0.025 1 966 91 91 GLU HB2 H 2.329 0.025 2 967 91 91 GLU HB3 H 2.528 0.025 2 968 91 91 GLU HG2 H 2.203 0.025 2 969 91 91 GLU HG3 H 2.287 0.025 2 970 91 91 GLU C C 177.168 0.10 1 971 91 91 GLU CA C 57.295 0.10 1 972 91 91 GLU CB C 27.363 0.10 1 973 91 91 GLU CG C 37.074 0.10 1 974 91 91 GLU N N 110.283 0.10 1 975 92 92 GLY H H 7.449 0.025 1 976 92 92 GLY HA2 H 3.411 0.025 1 977 92 92 GLY HA3 H 4.131 0.025 1 978 92 92 GLY C C 175.450 0.10 1 979 92 92 GLY CA C 45.424 0.10 1 980 92 92 GLY N N 102.405 0.10 1 981 93 93 VAL H H 7.470 0.025 1 982 93 93 VAL HA H 3.745 0.025 1 983 93 93 VAL HB H 2.147 0.025 1 984 93 93 VAL HG1 H 0.598 0.025 2 985 93 93 VAL HG2 H 1.326 0.025 2 986 93 93 VAL C C 174.163 0.10 1 987 93 93 VAL CA C 66.006 0.10 1 988 93 93 VAL CB C 33.474 0.10 1 989 93 93 VAL CG1 C 22.643 0.10 1 990 93 93 VAL CG2 C 24.710 0.10 1 991 93 93 VAL N N 122.265 0.10 1 992 94 94 PHE H H 7.911 0.025 1 993 94 94 PHE HA H 4.934 0.025 1 994 94 94 PHE HB2 H 2.337 0.025 2 995 94 94 PHE HB3 H 2.312 0.025 2 996 94 94 PHE HD1 H 7.120 0.025 1 997 94 94 PHE HD2 H 7.120 0.025 1 998 94 94 PHE HE1 H 7.353 0.025 1 999 94 94 PHE HE2 H 7.353 0.025 1 1000 94 94 PHE HZ H 7.083 0.025 1 1001 94 94 PHE C C 176.237 0.10 1 1002 94 94 PHE CA C 56.783 0.10 1 1003 94 94 PHE CB C 42.276 0.10 1 1004 94 94 PHE CD1 C 132.869 0.10 1 1005 94 94 PHE CE1 C 130.680 0.10 1 1006 94 94 PHE CZ C 130.901 0.10 1 1007 94 94 PHE N N 112.503 0.10 1 1008 95 95 CYS H H 7.987 0.025 1 1009 95 95 CYS HA H 5.563 0.025 1 1010 95 95 CYS HB2 H 2.199 0.025 2 1011 95 95 CYS HB3 H 3.900 0.025 2 1012 95 95 CYS C C 175.106 0.10 1 1013 95 95 CYS CA C 52.555 0.10 1 1014 95 95 CYS CB C 40.953 0.10 1 1015 95 95 CYS N N 119.598 0.10 1 1016 96 96 SER H H 9.342 0.025 1 1017 96 96 SER HA H 4.910 0.025 1 1018 96 96 SER HB2 H 3.640 0.025 2 1019 96 96 SER HB3 H 3.716 0.025 2 1020 96 96 SER C C 174.074 0.10 1 1021 96 96 SER CA C 56.234 0.10 1 1022 96 96 SER CB C 65.919 0.10 1 1023 96 96 SER N N 116.667 0.10 1 1024 97 97 SER H H 9.209 0.025 1 1025 97 97 SER HA H 4.695 0.025 1 1026 97 97 SER HB2 H 4.188 0.025 2 1027 97 97 SER HB3 H 4.270 0.025 2 1028 97 97 SER C C 174.827 0.10 1 1029 97 97 SER CA C 59.508 0.10 1 1030 97 97 SER CB C 63.799 0.10 1 1031 97 97 SER N N 121.133 0.10 1 1032 98 98 SER H H 8.911 0.025 1 1033 98 98 SER HA H 4.707 0.025 1 1034 98 98 SER HB2 H 4.022 0.025 2 1035 98 98 SER HB3 H 4.041 0.025 2 1036 98 98 SER CA C 58.446 0.10 1 1037 98 98 SER CB C 64.081 0.10 1 1038 98 98 SER N N 118.451 0.10 1 1039 99 99 SER H H 8.437 0.025 1 1040 99 99 SER HA H 4.324 0.025 1 1041 99 99 SER HB2 H 3.975 0.025 2 1042 99 99 SER HB3 H 3.894 0.025 2 1043 99 99 SER C C 174.340 0.10 1 1044 99 99 SER CA C 60.151 0.10 1 1045 99 99 SER CB C 64.813 0.10 1 1046 99 99 SER N N 125.206 0.10 1 stop_ save_