data_34344 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of BB_P28, Borrelia burgdorferi outer surface lipoprotein ; _BMRB_accession_number 34344 _BMRB_flat_file_name bmr34344.str _Entry_type original _Submission_date 2018-12-21 _Accession_date 2018-12-21 _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 Fridmanis J. . . 2 Otikovs M. . . 3 Brangulis K. . . 4 Jaudzems K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 593 "13C chemical shifts" 414 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-24 original BMRB . stop_ _Original_release_date 2019-01-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of BB_P28, Borrelia Burgdorferi lipoprotein ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fridmans J. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Surface protein, mlp lipoprotein family' _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 'Surface protein, mlp lipoprotein family' _Molecular_mass 11038.109 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GAMGPKSKEELLREKLSEDQ KTHLDWLKEALGNDGEFDKF LGYDESKIKTALDHIKSELD KCNGNDADQQKTTFKQTVQG ALSGGIDGFGSNNAVTTCGN GS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 PRO 6 6 LYS 7 7 SER 8 8 LYS 9 9 GLU 10 10 GLU 11 11 LEU 12 12 LEU 13 13 ARG 14 14 GLU 15 15 LYS 16 16 LEU 17 17 SER 18 18 GLU 19 19 ASP 20 20 GLN 21 21 LYS 22 22 THR 23 23 HIS 24 24 LEU 25 25 ASP 26 26 TRP 27 27 LEU 28 28 LYS 29 29 GLU 30 30 ALA 31 31 LEU 32 32 GLY 33 33 ASN 34 34 ASP 35 35 GLY 36 36 GLU 37 37 PHE 38 38 ASP 39 39 LYS 40 40 PHE 41 41 LEU 42 42 GLY 43 43 TYR 44 44 ASP 45 45 GLU 46 46 SER 47 47 LYS 48 48 ILE 49 49 LYS 50 50 THR 51 51 ALA 52 52 LEU 53 53 ASP 54 54 HIS 55 55 ILE 56 56 LYS 57 57 SER 58 58 GLU 59 59 LEU 60 60 ASP 61 61 LYS 62 62 CYS 63 63 ASN 64 64 GLY 65 65 ASN 66 66 ASP 67 67 ALA 68 68 ASP 69 69 GLN 70 70 GLN 71 71 LYS 72 72 THR 73 73 THR 74 74 PHE 75 75 LYS 76 76 GLN 77 77 THR 78 78 VAL 79 79 GLN 80 80 GLY 81 81 ALA 82 82 LEU 83 83 SER 84 84 GLY 85 85 GLY 86 86 ILE 87 87 ASP 88 88 GLY 89 89 PHE 90 90 GLY 91 91 SER 92 92 ASN 93 93 ASN 94 94 ALA 95 95 VAL 96 96 THR 97 97 THR 98 98 CYS 99 99 GLY 100 100 ASN 101 101 GLY 102 102 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 _Strain _Gene_mnemonic $entity_1 'Borreliella burgdorferi' 224326 Bacteria . Borreliella 'Borreliella burgdorferi' 'ATCC 35210 / B31 / CIP 102532 / DSM 4680' 'mlpA, BB_P28' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM U-C13, N15 BB_P28, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 '% w/v' 'natural abundance' EDTA 1 mM 'natural abundance' $entity_1 2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.2 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 CANDID _Version 2.02 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.08 0.01 M pH 6.8 0.1 pH pressure 1 . atm temperature 298 0.1 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 water C 13 protons ppm 4.77 internal indirect . . . 0.25144953 water H 1 protons ppm 4.77 internal direct . . . 1.0 water N 15 protons ppm 4.77 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_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 MET H H 8.503 0.020 1 2 3 3 MET HA H 4.537 0.020 1 3 3 3 MET HB2 H 2.146 0.020 1 4 3 3 MET HB3 H 2.146 0.020 1 5 3 3 MET HG2 H 2.576 0.020 2 6 3 3 MET HG3 H 2.640 0.020 2 7 3 3 MET CA C 55.236 0.3 1 8 3 3 MET CG C 31.968 0.3 1 9 3 3 MET N N 119.766 0.3 1 10 4 4 GLY H H 8.236 0.020 1 11 4 4 GLY HA2 H 4.149 0.020 2 12 4 4 GLY HA3 H 4.050 0.020 2 13 4 4 GLY CA C 44.446 0.3 1 14 4 4 GLY N N 110.572 0.3 1 15 5 5 PRO HA H 4.433 0.020 1 16 5 5 PRO HB2 H 1.917 0.020 2 17 5 5 PRO HB3 H 2.260 0.020 2 18 5 5 PRO HG2 H 2.006 0.020 1 19 5 5 PRO HG3 H 2.006 0.020 1 20 5 5 PRO HD2 H 3.619 0.020 1 21 5 5 PRO HD3 H 3.619 0.020 1 22 5 5 PRO CA C 62.944 0.3 1 23 5 5 PRO CB C 32.154 0.3 1 24 5 5 PRO CG C 27.073 0.3 1 25 5 5 PRO CD C 49.704 0.3 1 26 6 6 LYS H H 8.310 0.020 1 27 6 6 LYS HA H 4.411 0.020 1 28 6 6 LYS HB2 H 1.720 0.020 2 29 6 6 LYS HB3 H 1.680 0.020 2 30 6 6 LYS HG2 H 1.522 0.020 2 31 6 6 LYS HG3 H 1.446 0.020 2 32 6 6 LYS HD2 H 1.585 0.020 1 33 6 6 LYS HD3 H 1.585 0.020 1 34 6 6 LYS HE2 H 2.943 0.020 1 35 6 6 LYS HE3 H 2.943 0.020 1 36 6 6 LYS C C 176.463 0.3 1 37 6 6 LYS CA C 56.222 0.3 1 38 6 6 LYS CB C 34.247 0.3 1 39 6 6 LYS CG C 25.664 0.3 1 40 6 6 LYS CD C 29.685 0.3 1 41 6 6 LYS CE C 42.176 0.3 1 42 6 6 LYS N N 121.798 0.3 1 43 7 7 SER H H 8.823 0.020 1 44 7 7 SER HA H 4.435 0.020 1 45 7 7 SER HB2 H 4.464 0.020 2 46 7 7 SER HB3 H 4.044 0.020 2 47 7 7 SER C C 174.317 0.3 1 48 7 7 SER CA C 57.218 0.3 1 49 7 7 SER CB C 65.256 0.3 1 50 7 7 SER N N 118.914 0.3 1 51 8 8 LYS H H 8.758 0.020 1 52 8 8 LYS HA H 3.952 0.020 1 53 8 8 LYS HB2 H 1.866 0.020 2 54 8 8 LYS HB3 H 1.765 0.020 2 55 8 8 LYS HG2 H 1.435 0.020 2 56 8 8 LYS HG3 H 1.570 0.020 2 57 8 8 LYS HD2 H 1.636 0.020 1 58 8 8 LYS HD3 H 1.636 0.020 1 59 8 8 LYS HE2 H 2.898 0.020 2 60 8 8 LYS HE3 H 2.920 0.020 2 61 8 8 LYS C C 179.613 0.3 1 62 8 8 LYS CA C 59.899 0.3 1 63 8 8 LYS CB C 32.508 0.3 1 64 8 8 LYS CG C 25.320 0.3 1 65 8 8 LYS CD C 29.255 0.3 1 66 8 8 LYS CE C 41.795 0.3 1 67 8 8 LYS N N 120.996 0.3 1 68 9 9 GLU H H 8.737 0.020 1 69 9 9 GLU HA H 3.834 0.020 1 70 9 9 GLU HB2 H 1.976 0.020 2 71 9 9 GLU HB3 H 2.272 0.020 2 72 9 9 GLU HG2 H 2.249 0.020 2 73 9 9 GLU HG3 H 2.354 0.020 2 74 9 9 GLU C C 177.620 0.3 1 75 9 9 GLU CA C 59.976 0.3 1 76 9 9 GLU CB C 29.690 0.3 1 77 9 9 GLU CG C 36.477 0.3 1 78 9 9 GLU N N 119.687 0.3 1 79 10 10 GLU H H 7.969 0.020 1 80 10 10 GLU HA H 3.850 0.020 1 81 10 10 GLU HB2 H 1.988 0.020 2 82 10 10 GLU HB3 H 2.268 0.020 2 83 10 10 GLU HG2 H 2.271 0.020 2 84 10 10 GLU HG3 H 2.374 0.020 2 85 10 10 GLU C C 179.552 0.3 1 86 10 10 GLU CA C 59.904 0.3 1 87 10 10 GLU CB C 29.851 0.3 1 88 10 10 GLU CG C 37.030 0.3 1 89 10 10 GLU N N 120.284 0.3 1 90 11 11 LEU H H 8.327 0.020 1 91 11 11 LEU HA H 3.982 0.020 1 92 11 11 LEU HB2 H 1.810 0.020 2 93 11 11 LEU HB3 H 1.439 0.020 2 94 11 11 LEU HG H 1.624 0.020 1 95 11 11 LEU HD1 H 0.823 0.020 2 96 11 11 LEU HD2 H 0.871 0.020 2 97 11 11 LEU C C 179.569 0.3 1 98 11 11 LEU CA C 57.726 0.3 1 99 11 11 LEU CB C 41.845 0.3 1 100 11 11 LEU CG C 26.838 0.3 1 101 11 11 LEU CD1 C 25.407 0.3 1 102 11 11 LEU CD2 C 23.350 0.3 1 103 11 11 LEU N N 119.035 0.3 1 104 12 12 LEU H H 7.727 0.020 1 105 12 12 LEU HA H 4.225 0.020 1 106 12 12 LEU HB2 H 1.906 0.020 2 107 12 12 LEU HB3 H 1.761 0.020 2 108 12 12 LEU HG H 1.520 0.020 1 109 12 12 LEU HD1 H 1.060 0.020 2 110 12 12 LEU HD2 H 0.971 0.020 2 111 12 12 LEU C C 179.614 0.3 1 112 12 12 LEU CA C 57.551 0.3 1 113 12 12 LEU CB C 41.015 0.3 1 114 12 12 LEU CG C 27.514 0.3 1 115 12 12 LEU CD1 C 27.158 0.3 1 116 12 12 LEU CD2 C 22.090 0.3 1 117 12 12 LEU N N 119.664 0.3 1 118 13 13 ARG H H 8.466 0.020 1 119 13 13 ARG HA H 3.658 0.020 1 120 13 13 ARG HB2 H 1.894 0.020 2 121 13 13 ARG HB3 H 1.966 0.020 2 122 13 13 ARG HG2 H 1.529 0.020 1 123 13 13 ARG HG3 H 1.529 0.020 1 124 13 13 ARG HD2 H 3.332 0.020 2 125 13 13 ARG HD3 H 3.251 0.020 2 126 13 13 ARG HE H 8.082 0.020 1 127 13 13 ARG HH11 H 6.907 0.020 1 128 13 13 ARG HH12 H 6.907 0.020 1 129 13 13 ARG HH21 H 7.027 0.020 1 130 13 13 ARG HH22 H 7.027 0.020 1 131 13 13 ARG C C 178.195 0.3 1 132 13 13 ARG CA C 60.845 0.3 1 133 13 13 ARG CB C 30.500 0.3 1 134 13 13 ARG CG C 30.613 0.3 1 135 13 13 ARG CD C 43.192 0.3 1 136 13 13 ARG N N 117.166 0.3 1 137 13 13 ARG NE N 85.741 0.3 1 138 13 13 ARG NH1 N 71.970 0.3 1 139 13 13 ARG NH2 N 72.047 0.3 1 140 14 14 GLU H H 7.329 0.020 1 141 14 14 GLU HA H 4.123 0.020 1 142 14 14 GLU HB2 H 2.193 0.020 2 143 14 14 GLU HB3 H 2.114 0.020 2 144 14 14 GLU HG2 H 2.683 0.020 2 145 14 14 GLU HG3 H 2.337 0.020 2 146 14 14 GLU C C 177.697 0.3 1 147 14 14 GLU CA C 58.723 0.3 1 148 14 14 GLU CB C 29.938 0.3 1 149 14 14 GLU CG C 36.440 0.3 1 150 14 14 GLU N N 115.022 0.3 1 151 15 15 LYS H H 7.994 0.020 1 152 15 15 LYS HA H 4.411 0.020 1 153 15 15 LYS HB2 H 2.062 0.020 2 154 15 15 LYS HB3 H 1.925 0.020 2 155 15 15 LYS HG2 H 1.647 0.020 2 156 15 15 LYS HG3 H 1.507 0.020 2 157 15 15 LYS HD2 H 1.706 0.020 2 158 15 15 LYS HD3 H 1.652 0.020 2 159 15 15 LYS HE2 H 3.006 0.020 1 160 15 15 LYS HE3 H 3.006 0.020 1 161 15 15 LYS C C 176.203 0.3 1 162 15 15 LYS CA C 55.606 0.3 1 163 15 15 LYS CB C 32.970 0.3 1 164 15 15 LYS CG C 24.456 0.3 1 165 15 15 LYS CD C 28.831 0.3 1 166 15 15 LYS CE C 42.030 0.3 1 167 15 15 LYS N N 116.678 0.3 1 168 16 16 LEU H H 7.221 0.020 1 169 16 16 LEU HA H 4.718 0.020 1 170 16 16 LEU HB2 H 1.958 0.020 2 171 16 16 LEU HB3 H 1.853 0.020 2 172 16 16 LEU HG H 2.241 0.020 1 173 16 16 LEU HD1 H 0.697 0.020 2 174 16 16 LEU HD2 H 0.763 0.020 2 175 16 16 LEU C C 177.108 0.3 1 176 16 16 LEU CA C 53.638 0.3 1 177 16 16 LEU CB C 43.445 0.3 1 178 16 16 LEU CG C 25.174 0.3 1 179 16 16 LEU CD1 C 21.866 0.3 1 180 16 16 LEU CD2 C 26.878 0.3 1 181 16 16 LEU N N 118.374 0.3 1 182 17 17 SER H H 8.884 0.020 1 183 17 17 SER HA H 4.627 0.020 1 184 17 17 SER HB2 H 4.489 0.020 2 185 17 17 SER HB3 H 3.985 0.020 2 186 17 17 SER HG H 6.062 0.020 1 187 17 17 SER C C 175.032 0.3 1 188 17 17 SER CA C 56.953 0.3 1 189 17 17 SER CB C 65.242 0.3 1 190 17 17 SER N N 117.289 0.3 1 191 18 18 GLU H H 9.049 0.020 1 192 18 18 GLU HA H 4.016 0.020 1 193 18 18 GLU HB2 H 2.162 0.020 2 194 18 18 GLU HB3 H 2.107 0.020 2 195 18 18 GLU HG2 H 2.437 0.020 1 196 18 18 GLU HG3 H 2.437 0.020 1 197 18 18 GLU C C 179.343 0.3 1 198 18 18 GLU CA C 60.439 0.3 1 199 18 18 GLU CB C 28.962 0.3 1 200 18 18 GLU CG C 36.214 0.3 1 201 18 18 GLU N N 120.924 0.3 1 202 19 19 ASP H H 8.627 0.020 1 203 19 19 ASP HA H 4.603 0.020 1 204 19 19 ASP HB2 H 2.566 0.020 1 205 19 19 ASP HB3 H 2.566 0.020 1 206 19 19 ASP C C 179.552 0.3 1 207 19 19 ASP CA C 57.470 0.3 1 208 19 19 ASP CB C 40.711 0.3 1 209 19 19 ASP N N 117.788 0.3 1 210 20 20 GLN H H 7.980 0.020 1 211 20 20 GLN HA H 4.605 0.020 1 212 20 20 GLN HB2 H 2.630 0.020 2 213 20 20 GLN HB3 H 1.934 0.020 2 214 20 20 GLN HG2 H 2.575 0.020 2 215 20 20 GLN HG3 H 2.610 0.020 2 216 20 20 GLN HE21 H 8.518 0.020 1 217 20 20 GLN HE22 H 6.471 0.020 1 218 20 20 GLN C C 178.905 0.3 1 219 20 20 GLN CA C 58.557 0.3 1 220 20 20 GLN CB C 28.500 0.3 1 221 20 20 GLN CG C 34.203 0.3 1 222 20 20 GLN N N 121.871 0.3 1 223 20 20 GLN NE2 N 112.226 0.3 1 224 21 21 LYS H H 8.819 0.020 1 225 21 21 LYS HA H 3.831 0.020 1 226 21 21 LYS HB2 H 1.964 0.020 2 227 21 21 LYS HB3 H 2.151 0.020 2 228 21 21 LYS HG2 H 1.885 0.020 2 229 21 21 LYS HG3 H 1.219 0.020 2 230 21 21 LYS HD2 H 1.699 0.020 2 231 21 21 LYS HD3 H 1.910 0.020 2 232 21 21 LYS HE2 H 2.959 0.020 1 233 21 21 LYS HE3 H 2.959 0.020 1 234 21 21 LYS C C 178.594 0.3 1 235 21 21 LYS CA C 61.425 0.3 1 236 21 21 LYS CB C 32.497 0.3 1 237 21 21 LYS CG C 28.269 0.3 1 238 21 21 LYS CD C 29.646 0.3 1 239 21 21 LYS CE C 42.306 0.3 1 240 21 21 LYS N N 121.406 0.3 1 241 22 22 THR H H 7.984 0.020 1 242 22 22 THR HA H 4.054 0.020 1 243 22 22 THR HB H 4.341 0.020 1 244 22 22 THR HG2 H 0.972 0.020 1 245 22 22 THR C C 177.425 0.3 1 246 22 22 THR CA C 66.005 0.3 1 247 22 22 THR CB C 68.669 0.3 1 248 22 22 THR CG2 C 21.443 0.3 1 249 22 22 THR N N 115.534 0.3 1 250 23 23 HIS H H 7.923 0.020 1 251 23 23 HIS HA H 4.381 0.020 1 252 23 23 HIS HB2 H 3.168 0.020 2 253 23 23 HIS HB3 H 3.131 0.020 2 254 23 23 HIS HD2 H 6.308 0.020 1 255 23 23 HIS HE1 H 7.824 0.020 1 256 23 23 HIS C C 175.732 0.3 1 257 23 23 HIS CA C 62.994 0.3 1 258 23 23 HIS CB C 27.769 0.3 1 259 23 23 HIS CD2 C 125.381 0.3 1 260 23 23 HIS CE1 C 138.406 0.3 1 261 23 23 HIS N N 120.344 0.3 1 262 24 24 LEU H H 9.013 0.020 1 263 24 24 LEU HA H 4.299 0.020 1 264 24 24 LEU HB2 H 2.288 0.020 2 265 24 24 LEU HB3 H 1.571 0.020 2 266 24 24 LEU HG H 2.060 0.020 1 267 24 24 LEU HD1 H 1.046 0.020 2 268 24 24 LEU HD2 H 1.231 0.020 2 269 24 24 LEU CA C 57.845 0.3 1 270 24 24 LEU CB C 40.921 0.3 1 271 24 24 LEU CG C 26.993 0.3 1 272 24 24 LEU CD1 C 26.765 0.3 1 273 24 24 LEU CD2 C 24.605 0.3 1 274 24 24 LEU N N 127.445 0.3 1 275 25 25 ASP H H 7.865 0.020 1 276 25 25 ASP HA H 4.271 0.020 1 277 25 25 ASP HB2 H 3.040 0.020 2 278 25 25 ASP HB3 H 2.640 0.020 2 279 25 25 ASP C C 179.086 0.3 1 280 25 25 ASP CA C 57.688 0.3 1 281 25 25 ASP CB C 39.721 0.3 1 282 25 25 ASP N N 119.336 0.3 1 283 26 26 TRP H H 7.577 0.020 1 284 26 26 TRP HA H 4.000 0.020 1 285 26 26 TRP HB2 H 3.662 0.020 2 286 26 26 TRP HB3 H 3.223 0.020 2 287 26 26 TRP HD1 H 7.301 0.020 1 288 26 26 TRP HE1 H 10.313 0.020 1 289 26 26 TRP HE3 H 7.333 0.020 1 290 26 26 TRP HZ2 H 7.605 0.020 1 291 26 26 TRP HZ3 H 6.699 0.020 1 292 26 26 TRP HH2 H 6.673 0.020 1 293 26 26 TRP C C 178.165 0.3 1 294 26 26 TRP CA C 61.862 0.3 1 295 26 26 TRP CB C 28.985 0.3 1 296 26 26 TRP CD1 C 127.821 0.3 1 297 26 26 TRP CE3 C 120.023 0.3 1 298 26 26 TRP CZ2 C 114.947 0.3 1 299 26 26 TRP CZ3 C 120.087 0.3 1 300 26 26 TRP CH2 C 124.045 0.3 1 301 26 26 TRP N N 121.644 0.3 1 302 26 26 TRP NE1 N 129.508 0.3 1 303 27 27 LEU H H 8.761 0.020 1 304 27 27 LEU HA H 3.832 0.020 1 305 27 27 LEU HB2 H 2.081 0.020 2 306 27 27 LEU HB3 H 1.672 0.020 2 307 27 27 LEU HG H 1.301 0.020 1 308 27 27 LEU HD1 H 0.568 0.020 2 309 27 27 LEU HD2 H -0.030 0.020 2 310 27 27 LEU C C 177.422 0.3 1 311 27 27 LEU CA C 57.519 0.3 1 312 27 27 LEU CB C 42.298 0.3 1 313 27 27 LEU CG C 26.618 0.3 1 314 27 27 LEU CD1 C 24.495 0.3 1 315 27 27 LEU CD2 C 25.277 0.3 1 316 27 27 LEU N N 121.479 0.3 1 317 28 28 LYS H H 8.379 0.020 1 318 28 28 LYS HA H 3.165 0.020 1 319 28 28 LYS HB2 H 1.563 0.020 2 320 28 28 LYS HB3 H 1.140 0.020 2 321 28 28 LYS HG2 H 0.628 0.020 2 322 28 28 LYS HG3 H -0.030 0.020 2 323 28 28 LYS HD2 H 1.326 0.020 2 324 28 28 LYS HD3 H 1.167 0.020 2 325 28 28 LYS HE2 H 2.521 0.020 1 326 28 28 LYS HE3 H 2.521 0.020 1 327 28 28 LYS C C 179.415 0.3 1 328 28 28 LYS CA C 59.861 0.3 1 329 28 28 LYS CB C 32.345 0.3 1 330 28 28 LYS CG C 24.269 0.3 1 331 28 28 LYS CD C 29.619 0.3 1 332 28 28 LYS CE C 41.808 0.3 1 333 28 28 LYS N N 120.265 0.3 1 334 29 29 GLU H H 7.091 0.020 1 335 29 29 GLU HA H 3.801 0.020 1 336 29 29 GLU HB2 H 1.857 0.020 2 337 29 29 GLU HB3 H 1.806 0.020 2 338 29 29 GLU HG2 H 2.250 0.020 2 339 29 29 GLU HG3 H 1.990 0.020 2 340 29 29 GLU C C 178.150 0.3 1 341 29 29 GLU CA C 58.450 0.3 1 342 29 29 GLU CB C 29.101 0.3 1 343 29 29 GLU CG C 36.079 0.3 1 344 29 29 GLU N N 117.529 0.3 1 345 30 30 ALA H H 7.876 0.020 1 346 30 30 ALA HA H 3.498 0.020 1 347 30 30 ALA HB H 0.739 0.020 1 348 30 30 ALA C C 178.715 0.3 1 349 30 30 ALA CA C 54.546 0.3 1 350 30 30 ALA CB C 17.805 0.3 1 351 30 30 ALA N N 121.602 0.3 1 352 31 31 LEU H H 8.208 0.020 1 353 31 31 LEU HA H 4.029 0.020 1 354 31 31 LEU HB2 H 1.839 0.020 2 355 31 31 LEU HB3 H 1.405 0.020 2 356 31 31 LEU HG H 1.798 0.020 1 357 31 31 LEU HD1 H 0.745 0.020 2 358 31 31 LEU HD2 H 0.704 0.020 2 359 31 31 LEU C C 178.573 0.3 1 360 31 31 LEU CA C 56.000 0.3 1 361 31 31 LEU CB C 41.343 0.3 1 362 31 31 LEU CG C 26.360 0.3 1 363 31 31 LEU CD1 C 22.002 0.3 1 364 31 31 LEU CD2 C 25.168 0.3 1 365 31 31 LEU N N 113.623 0.3 1 366 32 32 GLY H H 7.270 0.020 1 367 32 32 GLY HA2 H 3.772 0.020 1 368 32 32 GLY HA3 H 3.772 0.020 1 369 32 32 GLY C C 174.376 0.3 1 370 32 32 GLY CA C 46.753 0.3 1 371 32 32 GLY N N 105.316 0.3 1 372 33 33 ASN H H 8.300 0.020 1 373 33 33 ASN HA H 4.747 0.020 1 374 33 33 ASN HB2 H 2.759 0.020 2 375 33 33 ASN HB3 H 2.642 0.020 2 376 33 33 ASN HD21 H 7.817 0.020 1 377 33 33 ASN HD22 H 6.986 0.020 1 378 33 33 ASN C C 174.572 0.3 1 379 33 33 ASN CA C 53.622 0.3 1 380 33 33 ASN CB C 39.933 0.3 1 381 33 33 ASN N N 117.108 0.3 1 382 33 33 ASN ND2 N 114.101 0.3 1 383 34 34 ASP H H 8.805 0.020 1 384 34 34 ASP HA H 4.546 0.020 1 385 34 34 ASP HB2 H 2.786 0.020 2 386 34 34 ASP HB3 H 2.675 0.020 2 387 34 34 ASP CA C 56.551 0.3 1 388 34 34 ASP CB C 40.587 0.3 1 389 34 34 ASP N N 124.820 0.3 1 390 35 35 GLY H H 8.453 0.020 1 391 35 35 GLY HA2 H 4.145 0.020 2 392 35 35 GLY HA3 H 3.939 0.020 2 393 35 35 GLY C C 177.011 0.3 1 394 35 35 GLY CA C 46.799 0.3 1 395 35 35 GLY N N 109.421 0.3 1 396 36 36 GLU H H 8.287 0.020 1 397 36 36 GLU HA H 4.123 0.020 1 398 36 36 GLU HB2 H 2.199 0.020 2 399 36 36 GLU HB3 H 2.057 0.020 2 400 36 36 GLU HG2 H 2.452 0.020 2 401 36 36 GLU HG3 H 2.273 0.020 2 402 36 36 GLU C C 179.343 0.3 1 403 36 36 GLU CA C 58.671 0.3 1 404 36 36 GLU CB C 29.808 0.3 1 405 36 36 GLU CG C 36.371 0.3 1 406 36 36 GLU N N 122.219 0.3 1 407 37 37 PHE H H 8.621 0.020 1 408 37 37 PHE HA H 4.225 0.020 1 409 37 37 PHE HB2 H 3.349 0.020 2 410 37 37 PHE HB3 H 3.119 0.020 2 411 37 37 PHE HD1 H 7.160 0.020 3 412 37 37 PHE HD2 H 7.166 0.020 3 413 37 37 PHE HE1 H 7.221 0.020 1 414 37 37 PHE HE2 H 7.221 0.020 1 415 37 37 PHE HZ H 7.022 0.020 1 416 37 37 PHE C C 176.248 0.3 1 417 37 37 PHE CA C 61.636 0.3 1 418 37 37 PHE CB C 38.748 0.3 1 419 37 37 PHE CD1 C 131.428 0.3 1 420 37 37 PHE CD2 C 131.686 0.3 1 421 37 37 PHE CE1 C 131.388 0.3 1 422 37 37 PHE CE2 C 131.378 0.3 1 423 37 37 PHE CZ C 128.653 0.3 1 424 37 37 PHE N N 122.521 0.3 1 425 38 38 ASP H H 8.231 0.020 1 426 38 38 ASP HA H 4.138 0.020 1 427 38 38 ASP HB2 H 2.728 0.020 2 428 38 38 ASP HB3 H 2.572 0.020 2 429 38 38 ASP C C 178.905 0.3 1 430 38 38 ASP CA C 57.759 0.3 1 431 38 38 ASP CB C 41.135 0.3 1 432 38 38 ASP N N 118.078 0.3 1 433 39 39 LYS H H 7.468 0.020 1 434 39 39 LYS HA H 3.689 0.020 1 435 39 39 LYS HB2 H 1.823 0.020 1 436 39 39 LYS HB3 H 1.823 0.020 1 437 39 39 LYS HG2 H 1.415 0.020 2 438 39 39 LYS HG3 H 1.229 0.020 2 439 39 39 LYS HD2 H 1.736 0.020 1 440 39 39 LYS HD3 H 1.736 0.020 1 441 39 39 LYS HE2 H 3.004 0.020 1 442 39 39 LYS HE3 H 3.004 0.020 1 443 39 39 LYS C C 178.654 0.3 1 444 39 39 LYS CA C 59.236 0.3 1 445 39 39 LYS CB C 32.270 0.3 1 446 39 39 LYS CG C 24.644 0.3 1 447 39 39 LYS CD C 29.702 0.3 1 448 39 39 LYS CE C 41.832 0.3 1 449 39 39 LYS N N 118.637 0.3 1 450 40 40 PHE H H 7.461 0.020 1 451 40 40 PHE HA H 3.956 0.020 1 452 40 40 PHE HB2 H 3.127 0.020 2 453 40 40 PHE HB3 H 2.979 0.020 2 454 40 40 PHE HD1 H 6.866 0.020 1 455 40 40 PHE HD2 H 6.866 0.020 1 456 40 40 PHE HE1 H 7.222 0.020 1 457 40 40 PHE HE2 H 7.222 0.020 1 458 40 40 PHE HZ H 6.967 0.020 1 459 40 40 PHE C C 175.267 0.3 1 460 40 40 PHE CA C 60.002 0.3 1 461 40 40 PHE CB C 38.494 0.3 1 462 40 40 PHE CD1 C 131.141 0.3 1 463 40 40 PHE CD2 C 131.734 0.3 1 464 40 40 PHE CE1 C 131.678 0.3 1 465 40 40 PHE CE2 C 131.678 0.3 1 466 40 40 PHE CZ C 128.938 0.3 1 467 40 40 PHE N N 121.600 0.3 1 468 41 41 LEU H H 7.378 0.020 1 469 41 41 LEU HA H 3.638 0.020 1 470 41 41 LEU HB2 H 1.736 0.020 2 471 41 41 LEU HB3 H 1.110 0.020 2 472 41 41 LEU HG H 1.301 0.020 1 473 41 41 LEU HD1 H 0.688 0.020 2 474 41 41 LEU HD2 H 0.592 0.020 2 475 41 41 LEU C C 177.148 0.3 1 476 41 41 LEU CA C 55.603 0.3 1 477 41 41 LEU CB C 42.098 0.3 1 478 41 41 LEU CG C 25.284 0.3 1 479 41 41 LEU CD1 C 26.786 0.3 1 480 41 41 LEU CD2 C 23.510 0.3 1 481 41 41 LEU N N 112.352 0.3 1 482 42 42 GLY H H 7.239 0.020 1 483 42 42 GLY HA2 H 4.053 0.020 2 484 42 42 GLY HA3 H 3.478 0.020 2 485 42 42 GLY C C 175.176 0.3 1 486 42 42 GLY CA C 44.598 0.3 1 487 42 42 GLY N N 103.830 0.3 1 488 43 43 TYR H H 7.012 0.020 1 489 43 43 TYR HA H 4.700 0.020 1 490 43 43 TYR HB2 H 2.960 0.020 2 491 43 43 TYR HB3 H 2.555 0.020 2 492 43 43 TYR HD1 H 6.944 0.020 1 493 43 43 TYR HD2 H 6.944 0.020 1 494 43 43 TYR HE1 H 6.790 0.020 1 495 43 43 TYR HE2 H 6.790 0.020 1 496 43 43 TYR C C 173.561 0.3 1 497 43 43 TYR CA C 55.968 0.3 1 498 43 43 TYR CB C 38.385 0.3 1 499 43 43 TYR CD1 C 133.410 0.3 1 500 43 43 TYR CD2 C 133.397 0.3 1 501 43 43 TYR CE1 C 116.982 0.3 1 502 43 43 TYR CE2 C 116.982 0.3 1 503 43 43 TYR N N 120.313 0.3 1 504 44 44 ASP H H 8.196 0.020 1 505 44 44 ASP HA H 4.361 0.020 1 506 44 44 ASP HB2 H 2.662 0.020 2 507 44 44 ASP HB3 H 2.553 0.020 2 508 44 44 ASP C C 177.123 0.3 1 509 44 44 ASP CA C 54.910 0.3 1 510 44 44 ASP CB C 42.734 0.3 1 511 44 44 ASP N N 117.516 0.3 1 512 45 45 GLU H H 8.903 0.020 1 513 45 45 GLU HA H 3.735 0.020 1 514 45 45 GLU HB2 H 2.145 0.020 2 515 45 45 GLU HB3 H 1.980 0.020 2 516 45 45 GLU HG2 H 2.156 0.020 1 517 45 45 GLU HG3 H 2.156 0.020 1 518 45 45 GLU CA C 60.251 0.3 1 519 45 45 GLU CB C 30.233 0.3 1 520 45 45 GLU CG C 36.203 0.3 1 521 45 45 GLU N N 125.380 0.3 1 522 46 46 SER H H 8.548 0.020 1 523 46 46 SER HA H 4.201 0.020 1 524 46 46 SER HB2 H 3.976 0.020 1 525 46 46 SER HB3 H 3.976 0.020 1 526 46 46 SER C C 177.239 0.3 1 527 46 46 SER CA C 61.801 0.3 1 528 46 46 SER CB C 62.142 0.3 1 529 46 46 SER N N 114.016 0.3 1 530 47 47 LYS H H 7.421 0.020 1 531 47 47 LYS HA H 4.171 0.020 1 532 47 47 LYS HB2 H 1.896 0.020 2 533 47 47 LYS HB3 H 1.718 0.020 2 534 47 47 LYS HG2 H 1.451 0.020 2 535 47 47 LYS HG3 H 1.558 0.020 2 536 47 47 LYS HD2 H 1.571 0.020 2 537 47 47 LYS HD3 H 1.683 0.020 2 538 47 47 LYS HE2 H 2.983 0.020 2 539 47 47 LYS HE3 H 2.658 0.020 2 540 47 47 LYS C C 179.494 0.3 1 541 47 47 LYS CA C 58.900 0.3 1 542 47 47 LYS CB C 32.669 0.3 1 543 47 47 LYS CG C 26.319 0.3 1 544 47 47 LYS CD C 29.602 0.3 1 545 47 47 LYS CE C 42.193 0.3 1 546 47 47 LYS N N 122.584 0.3 1 547 48 48 ILE H H 8.195 0.020 1 548 48 48 ILE HA H 3.405 0.020 1 549 48 48 ILE HB H 1.852 0.020 1 550 48 48 ILE HG12 H 1.280 0.020 2 551 48 48 ILE HG13 H 0.125 0.020 2 552 48 48 ILE HG2 H 0.938 0.020 1 553 48 48 ILE HD1 H 0.596 0.020 1 554 48 48 ILE C C 177.848 0.3 1 555 48 48 ILE CA C 66.328 0.3 1 556 48 48 ILE CB C 38.226 0.3 1 557 48 48 ILE CG1 C 28.210 0.3 1 558 48 48 ILE CG2 C 16.636 0.3 1 559 48 48 ILE CD1 C 14.909 0.3 1 560 48 48 ILE N N 121.784 0.3 1 561 49 49 LYS H H 8.225 0.020 1 562 49 49 LYS HA H 3.675 0.020 1 563 49 49 LYS HB2 H 2.071 0.020 2 564 49 49 LYS HB3 H 1.914 0.020 2 565 49 49 LYS HG2 H 1.252 0.020 2 566 49 49 LYS HG3 H 1.657 0.020 2 567 49 49 LYS HD2 H 1.755 0.020 2 568 49 49 LYS HD3 H 1.852 0.020 2 569 49 49 LYS HE2 H 2.847 0.020 2 570 49 49 LYS HE3 H 3.067 0.020 2 571 49 49 LYS C C 177.803 0.3 1 572 49 49 LYS CA C 61.845 0.3 1 573 49 49 LYS CB C 32.523 0.3 1 574 49 49 LYS CG C 27.543 0.3 1 575 49 49 LYS CD C 29.919 0.3 1 576 49 49 LYS CE C 42.520 0.3 1 577 49 49 LYS N N 118.729 0.3 1 578 50 50 THR H H 7.840 0.020 1 579 50 50 THR HA H 4.072 0.020 1 580 50 50 THR HB H 4.308 0.020 1 581 50 50 THR HG2 H 1.416 0.020 1 582 50 50 THR C C 177.123 0.3 1 583 50 50 THR CA C 66.730 0.3 1 584 50 50 THR CB C 68.806 0.3 1 585 50 50 THR CG2 C 22.245 0.3 1 586 50 50 THR N N 113.535 0.3 1 587 51 51 ALA H H 8.258 0.020 1 588 51 51 ALA HA H 4.655 0.020 1 589 51 51 ALA HB H 1.715 0.020 1 590 51 51 ALA C C 180.022 0.3 1 591 51 51 ALA CA C 55.746 0.3 1 592 51 51 ALA CB C 18.333 0.3 1 593 51 51 ALA N N 125.438 0.3 1 594 52 52 LEU H H 8.803 0.020 1 595 52 52 LEU HA H 4.194 0.020 1 596 52 52 LEU HB2 H 2.176 0.020 2 597 52 52 LEU HB3 H 1.593 0.020 2 598 52 52 LEU HG H 2.350 0.020 1 599 52 52 LEU HD1 H 1.069 0.020 2 600 52 52 LEU HD2 H 0.925 0.020 2 601 52 52 LEU C C 180.176 0.3 1 602 52 52 LEU CA C 58.129 0.3 1 603 52 52 LEU CB C 41.669 0.3 1 604 52 52 LEU CG C 26.424 0.3 1 605 52 52 LEU CD1 C 28.053 0.3 1 606 52 52 LEU CD2 C 21.478 0.3 1 607 52 52 LEU N N 118.296 0.3 1 608 53 53 ASP H H 8.777 0.020 1 609 53 53 ASP HA H 4.301 0.020 1 610 53 53 ASP HB2 H 2.982 0.020 2 611 53 53 ASP HB3 H 2.711 0.020 2 612 53 53 ASP C C 178.844 0.3 1 613 53 53 ASP CA C 57.399 0.3 1 614 53 53 ASP CB C 39.445 0.3 1 615 53 53 ASP N N 123.112 0.3 1 616 54 54 HIS H H 8.382 0.020 1 617 54 54 HIS HA H 4.392 0.020 1 618 54 54 HIS HB2 H 3.578 0.020 2 619 54 54 HIS HB3 H 3.333 0.020 2 620 54 54 HIS HD2 H 6.419 0.020 1 621 54 54 HIS HE1 H 7.526 0.020 1 622 54 54 HIS C C 176.756 0.3 1 623 54 54 HIS CA C 60.355 0.3 1 624 54 54 HIS CB C 30.778 0.3 1 625 54 54 HIS CD2 C 115.734 0.3 1 626 54 54 HIS CE1 C 138.803 0.3 1 627 54 54 HIS N N 122.854 0.3 1 628 55 55 ILE H H 8.340 0.020 1 629 55 55 ILE HA H 3.384 0.020 1 630 55 55 ILE HB H 2.029 0.020 1 631 55 55 ILE HG12 H 2.433 0.020 2 632 55 55 ILE HG13 H 1.232 0.020 2 633 55 55 ILE HG2 H 0.721 0.020 1 634 55 55 ILE HD1 H 1.130 0.020 1 635 55 55 ILE C C 176.776 0.3 1 636 55 55 ILE CA C 66.446 0.3 1 637 55 55 ILE CB C 38.655 0.3 1 638 55 55 ILE CG1 C 30.757 0.3 1 639 55 55 ILE CG2 C 18.032 0.3 1 640 55 55 ILE CD1 C 14.844 0.3 1 641 55 55 ILE N N 118.877 0.3 1 642 56 56 LYS H H 7.437 0.020 1 643 56 56 LYS HA H 3.214 0.020 1 644 56 56 LYS HB2 H 1.420 0.020 2 645 56 56 LYS HB3 H 0.338 0.020 2 646 56 56 LYS HG2 H 1.061 0.020 2 647 56 56 LYS HG3 H 1.012 0.020 2 648 56 56 LYS HD2 H 1.360 0.020 2 649 56 56 LYS HD3 H 1.562 0.020 2 650 56 56 LYS HE2 H 2.907 0.020 2 651 56 56 LYS HE3 H 3.027 0.020 2 652 56 56 LYS C C 176.783 0.3 1 653 56 56 LYS CA C 59.637 0.3 1 654 56 56 LYS CB C 31.482 0.3 1 655 56 56 LYS CG C 25.338 0.3 1 656 56 56 LYS CD C 29.249 0.3 1 657 56 56 LYS CE C 42.451 0.3 1 658 56 56 LYS N N 118.080 0.3 1 659 57 57 SER H H 7.757 0.020 1 660 57 57 SER HA H 3.956 0.020 1 661 57 57 SER HB2 H 3.922 0.020 2 662 57 57 SER HB3 H 3.899 0.020 2 663 57 57 SER C C 177.199 0.3 1 664 57 57 SER CA C 61.378 0.3 1 665 57 57 SER CB C 62.627 0.3 1 666 57 57 SER N N 112.518 0.3 1 667 58 58 GLU H H 7.726 0.020 1 668 58 58 GLU HA H 3.617 0.020 1 669 58 58 GLU HB2 H 1.414 0.020 1 670 58 58 GLU HB3 H 1.414 0.020 1 671 58 58 GLU HG2 H 2.092 0.020 2 672 58 58 GLU HG3 H 1.560 0.020 2 673 58 58 GLU C C 179.312 0.3 1 674 58 58 GLU CA C 58.431 0.3 1 675 58 58 GLU CB C 30.789 0.3 1 676 58 58 GLU CG C 36.864 0.3 1 677 58 58 GLU N N 118.444 0.3 1 678 59 59 LEU H H 8.043 0.020 1 679 59 59 LEU HA H 3.612 0.020 1 680 59 59 LEU HB2 H 1.819 0.020 2 681 59 59 LEU HB3 H 1.221 0.020 2 682 59 59 LEU HG H 1.427 0.020 1 683 59 59 LEU HD1 H -0.027 0.020 2 684 59 59 LEU HD2 H 0.734 0.020 2 685 59 59 LEU C C 180.535 0.3 1 686 59 59 LEU CA C 58.215 0.3 1 687 59 59 LEU CB C 42.167 0.3 1 688 59 59 LEU CG C 26.361 0.3 1 689 59 59 LEU CD1 C 24.423 0.3 1 690 59 59 LEU CD2 C 23.309 0.3 1 691 59 59 LEU N N 121.108 0.3 1 692 60 60 ASP H H 8.614 0.020 1 693 60 60 ASP HA H 4.249 0.020 1 694 60 60 ASP HB2 H 2.646 0.020 2 695 60 60 ASP HB3 H 2.506 0.020 2 696 60 60 ASP C C 177.665 0.3 1 697 60 60 ASP CA C 56.016 0.3 1 698 60 60 ASP CB C 40.061 0.3 1 699 60 60 ASP N N 119.102 0.3 1 700 61 61 LYS H H 6.944 0.020 1 701 61 61 LYS HA H 3.957 0.020 1 702 61 61 LYS HB2 H 1.686 0.020 2 703 61 61 LYS HB3 H 1.612 0.020 2 704 61 61 LYS HG2 H 1.679 0.020 2 705 61 61 LYS HG3 H 1.260 0.020 2 706 61 61 LYS HD2 H 1.582 0.020 2 707 61 61 LYS HD3 H 1.507 0.020 2 708 61 61 LYS HE2 H 2.809 0.020 2 709 61 61 LYS HE3 H 2.707 0.020 2 710 61 61 LYS C C 177.048 0.3 1 711 61 61 LYS CA C 57.965 0.3 1 712 61 61 LYS CB C 33.833 0.3 1 713 61 61 LYS CG C 25.347 0.3 1 714 61 61 LYS CD C 30.004 0.3 1 715 61 61 LYS CE C 42.113 0.3 1 716 61 61 LYS N N 116.882 0.3 1 717 62 62 CYS H H 7.520 0.020 1 718 62 62 CYS HA H 4.639 0.020 1 719 62 62 CYS HB2 H 3.056 0.020 1 720 62 62 CYS HB3 H 3.056 0.020 1 721 62 62 CYS C C 173.047 0.3 1 722 62 62 CYS CA C 54.188 0.3 1 723 62 62 CYS CB C 41.501 0.3 1 724 62 62 CYS N N 116.600 0.3 1 725 63 63 ASN H H 8.146 0.020 1 726 63 63 ASN HA H 4.845 0.020 1 727 63 63 ASN HB2 H 2.865 0.020 2 728 63 63 ASN HB3 H 2.737 0.020 2 729 63 63 ASN HD21 H 6.770 0.020 1 730 63 63 ASN HD22 H 7.427 0.020 1 731 63 63 ASN CA C 52.723 0.3 1 732 63 63 ASN CB C 39.805 0.3 1 733 63 63 ASN N N 121.712 0.3 1 734 63 63 ASN ND2 N 112.729 0.3 1 735 64 64 GLY H H 8.766 0.020 1 736 64 64 GLY HA2 H 4.327 0.020 2 737 64 64 GLY HA3 H 4.060 0.020 2 738 64 64 GLY C C 175.337 0.3 1 739 64 64 GLY CA C 44.450 0.3 1 740 64 64 GLY N N 109.820 0.3 1 741 65 65 ASN H H 8.855 0.020 1 742 65 65 ASN HA H 4.528 0.020 1 743 65 65 ASN HB2 H 2.845 0.020 1 744 65 65 ASN HB3 H 2.845 0.020 1 745 65 65 ASN HD21 H 6.972 0.020 1 746 65 65 ASN HD22 H 7.669 0.020 1 747 65 65 ASN CA C 55.465 0.3 1 748 65 65 ASN CB C 38.238 0.3 1 749 65 65 ASN N N 119.456 0.3 1 750 65 65 ASN ND2 N 112.962 0.3 1 751 66 66 ASP H H 8.656 0.020 1 752 66 66 ASP HA H 4.849 0.020 1 753 66 66 ASP HB2 H 2.724 0.020 2 754 66 66 ASP HB3 H 2.885 0.020 2 755 66 66 ASP C C 176.569 0.3 1 756 66 66 ASP CA C 53.250 0.3 1 757 66 66 ASP CB C 40.015 0.3 1 758 66 66 ASP N N 118.594 0.3 1 759 67 67 ALA H H 7.544 0.020 1 760 67 67 ALA HA H 4.020 0.020 1 761 67 67 ALA HB H 1.400 0.020 1 762 67 67 ALA C C 178.920 0.3 1 763 67 67 ALA CA C 55.731 0.3 1 764 67 67 ALA CB C 19.265 0.3 1 765 67 67 ALA N N 122.459 0.3 1 766 68 68 ASP H H 8.564 0.020 1 767 68 68 ASP HA H 4.399 0.020 1 768 68 68 ASP HB2 H 2.688 0.020 1 769 68 68 ASP HB3 H 2.688 0.020 1 770 68 68 ASP C C 178.965 0.3 1 771 68 68 ASP CA C 57.907 0.3 1 772 68 68 ASP CB C 40.348 0.3 1 773 68 68 ASP N N 116.772 0.3 1 774 69 69 GLN H H 8.271 0.020 1 775 69 69 GLN HA H 4.169 0.020 1 776 69 69 GLN HB2 H 2.227 0.020 2 777 69 69 GLN HB3 H 2.176 0.020 2 778 69 69 GLN HG2 H 2.450 0.020 1 779 69 69 GLN HG3 H 2.450 0.020 1 780 69 69 GLN HE21 H 7.545 0.020 1 781 69 69 GLN HE22 H 6.913 0.020 1 782 69 69 GLN C C 178.950 0.3 1 783 69 69 GLN CA C 59.003 0.3 1 784 69 69 GLN CB C 28.272 0.3 1 785 69 69 GLN CG C 33.905 0.3 1 786 69 69 GLN N N 120.593 0.3 1 787 69 69 GLN NE2 N 112.344 0.3 1 788 70 70 GLN H H 8.318 0.020 1 789 70 70 GLN HA H 4.249 0.020 1 790 70 70 GLN HB2 H 2.183 0.020 2 791 70 70 GLN HB3 H 2.059 0.020 2 792 70 70 GLN HG2 H 2.502 0.020 2 793 70 70 GLN HG3 H 2.450 0.020 2 794 70 70 GLN HE21 H 7.390 0.020 1 795 70 70 GLN HE22 H 6.809 0.020 1 796 70 70 GLN C C 180.173 0.3 1 797 70 70 GLN CA C 58.891 0.3 1 798 70 70 GLN CB C 28.788 0.3 1 799 70 70 GLN CG C 33.701 0.3 1 800 70 70 GLN N N 119.236 0.3 1 801 70 70 GLN NE2 N 111.851 0.3 1 802 71 71 LYS H H 8.758 0.020 1 803 71 71 LYS HA H 4.029 0.020 1 804 71 71 LYS HB2 H 2.131 0.020 1 805 71 71 LYS HB3 H 2.131 0.020 1 806 71 71 LYS HG2 H 1.928 0.020 2 807 71 71 LYS HG3 H 1.280 0.020 2 808 71 71 LYS HD2 H 1.768 0.020 1 809 71 71 LYS HD3 H 1.768 0.020 1 810 71 71 LYS HE2 H 2.954 0.020 1 811 71 71 LYS HE3 H 2.954 0.020 1 812 71 71 LYS C C 178.730 0.3 1 813 71 71 LYS CA C 60.841 0.3 1 814 71 71 LYS CB C 32.468 0.3 1 815 71 71 LYS CG C 26.893 0.3 1 816 71 71 LYS CD C 29.815 0.3 1 817 71 71 LYS CE C 42.368 0.3 1 818 71 71 LYS N N 120.843 0.3 1 819 72 72 THR H H 8.153 0.020 1 820 72 72 THR HA H 4.057 0.020 1 821 72 72 THR HB H 4.456 0.020 1 822 72 72 THR HG2 H 1.310 0.020 1 823 72 72 THR C C 178.059 0.3 1 824 72 72 THR CA C 67.198 0.3 1 825 72 72 THR CB C 68.407 0.3 1 826 72 72 THR CG2 C 22.011 0.3 1 827 72 72 THR N N 116.797 0.3 1 828 73 73 THR H H 8.633 0.020 1 829 73 73 THR HA H 4.118 0.020 1 830 73 73 THR HB H 4.390 0.020 1 831 73 73 THR HG2 H 1.381 0.020 1 832 73 73 THR C C 176.067 0.3 1 833 73 73 THR CA C 66.581 0.3 1 834 73 73 THR CB C 68.710 0.3 1 835 73 73 THR CG2 C 22.110 0.3 1 836 73 73 THR N N 120.866 0.3 1 837 74 74 PHE H H 8.122 0.020 1 838 74 74 PHE HA H 4.819 0.020 1 839 74 74 PHE HB2 H 3.473 0.020 1 840 74 74 PHE HB3 H 3.473 0.020 1 841 74 74 PHE HD1 H 7.249 0.020 1 842 74 74 PHE HD2 H 7.249 0.020 1 843 74 74 PHE HE1 H 6.859 0.020 1 844 74 74 PHE HE2 H 6.859 0.020 1 845 74 74 PHE HZ H 6.674 0.020 1 846 74 74 PHE C C 176.716 0.3 1 847 74 74 PHE CA C 59.598 0.3 1 848 74 74 PHE CB C 39.065 0.3 1 849 74 74 PHE CD1 C 132.650 0.3 1 850 74 74 PHE CD2 C 132.650 0.3 1 851 74 74 PHE CE1 C 130.588 0.3 1 852 74 74 PHE CE2 C 130.588 0.3 1 853 74 74 PHE CZ C 128.630 0.3 1 854 74 74 PHE N N 120.954 0.3 1 855 75 75 LYS H H 7.840 0.020 1 856 75 75 LYS HA H 3.798 0.020 1 857 75 75 LYS HB2 H 2.081 0.020 2 858 75 75 LYS HB3 H 1.584 0.020 2 859 75 75 LYS HG2 H 1.800 0.020 2 860 75 75 LYS HG3 H 0.536 0.020 2 861 75 75 LYS HD2 H 1.554 0.020 2 862 75 75 LYS HD3 H 1.354 0.020 2 863 75 75 LYS HE2 H 2.706 0.020 2 864 75 75 LYS HE3 H 2.566 0.020 2 865 75 75 LYS C C 178.030 0.3 1 866 75 75 LYS CA C 60.904 0.3 1 867 75 75 LYS CB C 33.114 0.3 1 868 75 75 LYS CG C 26.576 0.3 1 869 75 75 LYS CD C 30.236 0.3 1 870 75 75 LYS CE C 41.746 0.3 1 871 75 75 LYS N N 117.596 0.3 1 872 76 76 GLN H H 7.183 0.020 1 873 76 76 GLN HA H 4.173 0.020 1 874 76 76 GLN HB2 H 2.365 0.020 2 875 76 76 GLN HB3 H 2.306 0.020 2 876 76 76 GLN HG2 H 2.503 0.020 1 877 76 76 GLN HG3 H 2.503 0.020 1 878 76 76 GLN HE21 H 7.576 0.020 1 879 76 76 GLN HE22 H 6.816 0.020 1 880 76 76 GLN C C 179.479 0.3 1 881 76 76 GLN CA C 58.460 0.3 1 882 76 76 GLN CB C 28.479 0.3 1 883 76 76 GLN CG C 34.343 0.3 1 884 76 76 GLN N N 116.960 0.3 1 885 76 76 GLN NE2 N 112.198 0.3 1 886 77 77 THR H H 8.290 0.020 1 887 77 77 THR HA H 4.000 0.020 1 888 77 77 THR HB H 4.439 0.020 1 889 77 77 THR HG2 H 1.497 0.020 1 890 77 77 THR C C 177.087 0.3 1 891 77 77 THR CA C 65.818 0.3 1 892 77 77 THR CB C 68.219 0.3 1 893 77 77 THR CG2 C 22.739 0.3 1 894 77 77 THR N N 119.560 0.3 1 895 78 78 VAL H H 8.604 0.020 1 896 78 78 VAL HA H 3.503 0.020 1 897 78 78 VAL HB H 2.007 0.020 1 898 78 78 VAL HG1 H 0.847 0.020 2 899 78 78 VAL HG2 H 0.454 0.020 2 900 78 78 VAL C C 176.323 0.3 1 901 78 78 VAL CA C 67.474 0.3 1 902 78 78 VAL CB C 31.211 0.3 1 903 78 78 VAL CG1 C 22.135 0.3 1 904 78 78 VAL CG2 C 24.040 0.3 1 905 78 78 VAL N N 121.683 0.3 1 906 79 79 GLN H H 7.941 0.020 1 907 79 79 GLN HA H 3.703 0.020 1 908 79 79 GLN HB2 H 2.260 0.020 2 909 79 79 GLN HB3 H 2.103 0.020 2 910 79 79 GLN HG2 H 2.526 0.020 2 911 79 79 GLN HG3 H 2.238 0.020 2 912 79 79 GLN HE21 H 7.728 0.020 1 913 79 79 GLN HE22 H 6.730 0.020 1 914 79 79 GLN C C 179.096 0.3 1 915 79 79 GLN CA C 59.877 0.3 1 916 79 79 GLN CB C 28.414 0.3 1 917 79 79 GLN CG C 33.868 0.3 1 918 79 79 GLN N N 119.705 0.3 1 919 79 79 GLN NE2 N 112.249 0.3 1 920 80 80 GLY H H 8.220 0.020 1 921 80 80 GLY HA2 H 4.015 0.020 2 922 80 80 GLY HA3 H 3.914 0.020 2 923 80 80 GLY C C 176.867 0.3 1 924 80 80 GLY CA C 46.966 0.3 1 925 80 80 GLY N N 104.794 0.3 1 926 81 81 ALA H H 8.387 0.020 1 927 81 81 ALA HA H 4.331 0.020 1 928 81 81 ALA HB H 1.688 0.020 1 929 81 81 ALA C C 180.445 0.3 1 930 81 81 ALA CA C 55.006 0.3 1 931 81 81 ALA CB C 19.249 0.3 1 932 81 81 ALA N N 125.482 0.3 1 933 82 82 LEU H H 8.367 0.020 1 934 82 82 LEU HA H 4.356 0.020 1 935 82 82 LEU HB2 H 1.689 0.020 2 936 82 82 LEU HB3 H 1.597 0.020 2 937 82 82 LEU HG H 1.481 0.020 1 938 82 82 LEU HD1 H 0.488 0.020 2 939 82 82 LEU HD2 H 0.503 0.020 2 940 82 82 LEU C C 179.841 0.3 1 941 82 82 LEU CA C 56.014 0.3 1 942 82 82 LEU CB C 41.562 0.3 1 943 82 82 LEU CG C 27.521 0.3 1 944 82 82 LEU CD1 C 23.056 0.3 1 945 82 82 LEU CD2 C 26.556 0.3 1 946 82 82 LEU N N 117.175 0.3 1 947 83 83 SER H H 7.704 0.020 1 948 83 83 SER HA H 4.333 0.020 1 949 83 83 SER HB2 H 4.085 0.020 1 950 83 83 SER HB3 H 4.085 0.020 1 951 83 83 SER C C 175.869 0.3 1 952 83 83 SER CA C 61.710 0.3 1 953 83 83 SER CB C 62.675 0.3 1 954 83 83 SER N N 118.065 0.3 1 955 84 84 GLY H H 7.852 0.020 1 956 84 84 GLY HA2 H 4.400 0.020 2 957 84 84 GLY HA3 H 3.826 0.020 2 958 84 84 GLY C C 174.424 0.3 1 959 84 84 GLY CA C 44.994 0.3 1 960 84 84 GLY N N 108.017 0.3 1 961 85 85 GLY H H 7.615 0.020 1 962 85 85 GLY HA2 H 4.642 0.020 2 963 85 85 GLY HA3 H 3.859 0.020 2 964 85 85 GLY C C 172.896 0.3 1 965 85 85 GLY CA C 43.788 0.3 1 966 85 85 GLY N N 108.855 0.3 1 967 86 86 ILE H H 7.081 0.020 1 968 86 86 ILE HA H 4.069 0.020 1 969 86 86 ILE HB H 0.682 0.020 1 970 86 86 ILE HG12 H 1.203 0.020 2 971 86 86 ILE HG13 H 1.051 0.020 2 972 86 86 ILE HG2 H 0.265 0.020 1 973 86 86 ILE HD1 H 0.582 0.020 1 974 86 86 ILE C C 176.852 0.3 1 975 86 86 ILE CA C 60.751 0.3 1 976 86 86 ILE CB C 39.964 0.3 1 977 86 86 ILE CG1 C 30.317 0.3 1 978 86 86 ILE CG2 C 17.019 0.3 1 979 86 86 ILE CD1 C 14.545 0.3 1 980 86 86 ILE N N 118.286 0.3 1 981 87 87 ASP H H 8.045 0.020 1 982 87 87 ASP HA H 4.319 0.020 1 983 87 87 ASP HB2 H 2.577 0.020 2 984 87 87 ASP HB3 H 2.504 0.020 2 985 87 87 ASP C C 177.395 0.3 1 986 87 87 ASP CA C 56.937 0.3 1 987 87 87 ASP CB C 39.919 0.3 1 988 87 87 ASP N N 124.343 0.3 1 989 88 88 GLY H H 8.356 0.020 1 990 88 88 GLY HA2 H 3.919 0.020 2 991 88 88 GLY HA3 H 3.791 0.020 2 992 88 88 GLY C C 173.983 0.3 1 993 88 88 GLY CA C 44.758 0.3 1 994 88 88 GLY N N 108.686 0.3 1 995 89 89 PHE H H 7.471 0.020 1 996 89 89 PHE HA H 4.689 0.020 1 997 89 89 PHE HB2 H 3.179 0.020 2 998 89 89 PHE HB3 H 3.078 0.020 2 999 89 89 PHE HD1 H 7.181 0.020 1 1000 89 89 PHE HD2 H 7.181 0.020 1 1001 89 89 PHE HE1 H 7.449 0.020 1 1002 89 89 PHE HE2 H 7.449 0.020 1 1003 89 89 PHE HZ H 7.113 0.020 1 1004 89 89 PHE C C 175.297 0.3 1 1005 89 89 PHE CA C 58.470 0.3 1 1006 89 89 PHE CB C 40.167 0.3 1 1007 89 89 PHE CD1 C 132.391 0.3 1 1008 89 89 PHE CD2 C 132.391 0.3 1 1009 89 89 PHE CE1 C 130.752 0.3 1 1010 89 89 PHE CE2 C 130.885 0.3 1 1011 89 89 PHE CZ C 127.988 0.3 1 1012 89 89 PHE N N 122.191 0.3 1 1013 90 90 GLY H H 7.716 0.020 1 1014 90 90 GLY HA2 H 3.868 0.020 2 1015 90 90 GLY HA3 H 1.952 0.020 2 1016 90 90 GLY C C 173.274 0.3 1 1017 90 90 GLY CA C 44.454 0.3 1 1018 90 90 GLY N N 116.236 0.3 1 1019 91 91 SER H H 8.628 0.020 1 1020 91 91 SER HA H 3.879 0.020 1 1021 91 91 SER HB2 H 3.847 0.020 1 1022 91 91 SER HB3 H 3.847 0.020 1 1023 91 91 SER C C 173.861 0.3 1 1024 91 91 SER CA C 60.659 0.3 1 1025 91 91 SER CB C 62.848 0.3 1 1026 91 91 SER N N 118.349 0.3 1 1027 92 92 ASN H H 8.625 0.020 1 1028 92 92 ASN HA H 4.571 0.020 1 1029 92 92 ASN HB2 H 2.709 0.020 1 1030 92 92 ASN HB3 H 2.709 0.020 1 1031 92 92 ASN HD21 H 7.571 0.020 1 1032 92 92 ASN HD22 H 6.978 0.020 1 1033 92 92 ASN C C 175.596 0.3 1 1034 92 92 ASN CA C 54.451 0.3 1 1035 92 92 ASN CB C 38.575 0.3 1 1036 92 92 ASN N N 116.595 0.3 1 1037 92 92 ASN ND2 N 114.036 0.3 1 1038 93 93 ASN H H 7.595 0.020 1 1039 93 93 ASN HA H 4.780 0.020 1 1040 93 93 ASN HB2 H 3.043 0.020 2 1041 93 93 ASN HB3 H 2.697 0.020 2 1042 93 93 ASN HD21 H 6.354 0.020 1 1043 93 93 ASN HD22 H 7.224 0.020 1 1044 93 93 ASN C C 174.904 0.3 1 1045 93 93 ASN CA C 53.068 0.3 1 1046 93 93 ASN CB C 39.600 0.3 1 1047 93 93 ASN N N 114.622 0.3 1 1048 93 93 ASN ND2 N 107.513 0.3 1 1049 94 94 ALA H H 8.312 0.020 1 1050 94 94 ALA HA H 4.651 0.020 1 1051 94 94 ALA HB H 0.908 0.020 1 1052 94 94 ALA C C 174.713 0.3 1 1053 94 94 ALA CA C 51.457 0.3 1 1054 94 94 ALA CB C 18.511 0.3 1 1055 94 94 ALA N N 123.962 0.3 1 1056 95 95 VAL H H 8.324 0.020 1 1057 95 95 VAL HA H 4.877 0.020 1 1058 95 95 VAL HB H 2.318 0.020 1 1059 95 95 VAL HG1 H 0.956 0.020 2 1060 95 95 VAL HG2 H 0.745 0.020 2 1061 95 95 VAL C C 177.148 0.3 1 1062 95 95 VAL CA C 59.292 0.3 1 1063 95 95 VAL CB C 35.407 0.3 1 1064 95 95 VAL CG1 C 22.883 0.3 1 1065 95 95 VAL CG2 C 18.280 0.3 1 1066 95 95 VAL N N 117.324 0.3 1 1067 96 96 THR H H 8.837 0.020 1 1068 96 96 THR HA H 4.342 0.020 1 1069 96 96 THR HB H 4.175 0.020 1 1070 96 96 THR HG2 H 0.363 0.020 1 1071 96 96 THR C C 176.097 0.3 1 1072 96 96 THR CA C 60.488 0.3 1 1073 96 96 THR CB C 71.282 0.3 1 1074 96 96 THR CG2 C 21.339 0.3 1 1075 96 96 THR N N 113.206 0.3 1 1076 97 97 THR H H 8.132 0.020 1 1077 97 97 THR HA H 4.439 0.020 1 1078 97 97 THR HB H 4.514 0.020 1 1079 97 97 THR HG2 H 1.170 0.020 1 1080 97 97 THR CA C 60.965 0.3 1 1081 97 97 THR CB C 67.876 0.3 1 1082 97 97 THR CG2 C 21.567 0.3 1 1083 97 97 THR N N 111.636 0.3 1 1084 98 98 CYS H H 7.573 0.020 1 1085 98 98 CYS HA H 4.294 0.020 1 1086 98 98 CYS HB2 H 3.531 0.020 2 1087 98 98 CYS HB3 H 2.650 0.020 2 1088 98 98 CYS C C 174.165 0.3 1 1089 98 98 CYS CA C 54.987 0.3 1 1090 98 98 CYS CB C 45.992 0.3 1 1091 98 98 CYS N N 118.937 0.3 1 1092 99 99 GLY H H 8.631 0.020 1 1093 99 99 GLY HA2 H 3.977 0.020 2 1094 99 99 GLY HA3 H 4.016 0.020 2 1095 99 99 GLY C C 173.878 0.3 1 1096 99 99 GLY CA C 45.375 0.3 1 1097 99 99 GLY N N 109.665 0.3 1 1098 100 100 ASN H H 8.347 0.020 1 1099 100 100 ASN HA H 4.749 0.020 1 1100 100 100 ASN HB2 H 2.844 0.020 1 1101 100 100 ASN HB3 H 2.844 0.020 1 1102 100 100 ASN HD21 H 7.591 0.020 1 1103 100 100 ASN HD22 H 6.945 0.020 1 1104 100 100 ASN CA C 53.209 0.3 1 1105 100 100 ASN CB C 38.939 0.3 1 1106 100 100 ASN N N 118.654 0.3 1 1107 100 100 ASN ND2 N 112.624 0.3 1 1108 101 101 GLY H H 8.520 0.020 1 1109 101 101 GLY HA2 H 4.029 0.020 2 1110 101 101 GLY HA3 H 3.966 0.020 2 1111 101 101 GLY C C 173.470 0.3 1 1112 101 101 GLY CA C 45.501 0.3 1 1113 101 101 GLY N N 110.104 0.3 1 1114 102 102 SER H H 7.877 0.020 1 1115 102 102 SER HA H 4.295 0.020 1 1116 102 102 SER HB2 H 3.853 0.020 1 1117 102 102 SER HB3 H 3.853 0.020 1 1118 102 102 SER C C 178.709 0.3 1 1119 102 102 SER CA C 59.884 0.3 1 1120 102 102 SER CB C 64.781 0.3 1 1121 102 102 SER N N 121.388 0.3 1 stop_ save_