data_34399 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Extremely stable monomeric variant of human cystatin C with single amino acid substitution ; _BMRB_accession_number 34399 _BMRB_flat_file_name bmr34399.str _Entry_type original _Submission_date 2019-05-14 _Accession_date 2019-05-14 _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 Zhukov I. . . 2 Rodziewicz-Motowidlo S. . . 3 Maszota-Zieleniak M. . . 4 Jurczak P. . . 5 Kozak M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 604 "13C chemical shifts" 449 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-16 original BMRB . stop_ _Original_release_date 2019-10-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR and crystallographic structural studies of the extremely stable monomeric variant of human cystatin C with single amino acid substitution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31330077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maszota-Zieleniak M. . . 2 Jurczak P. . . 3 Orlikowska M. . . 4 Zhukov I. . . 5 Borek D. . . 6 Otwinowski Z. . . 7 Skowron P. . . 8 Pietralik Z. . . 9 Kozak M. . . 10 Szymanska A. . . 11 Rodziewicz-Motowidlo S. . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume . _Journal_issue . _Journal_ISSN 1742-464X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cystatin-C _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 entity_1 _Molecular_mass 13323.062 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; SSPGKPPRLVGGPMDASVEE EGVRRALDFAVGEYNKASND MYHSRALQVVRARKQIGAGV NYFLDVELGRTTCTKTQPNL DNCPFHDQPHLKRKAFCSFQ IYAVPWQGTMTLSKSTCQDA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 PRO 4 GLY 5 LYS 6 PRO 7 PRO 8 ARG 9 LEU 10 VAL 11 GLY 12 GLY 13 PRO 14 MET 15 ASP 16 ALA 17 SER 18 VAL 19 GLU 20 GLU 21 GLU 22 GLY 23 VAL 24 ARG 25 ARG 26 ALA 27 LEU 28 ASP 29 PHE 30 ALA 31 VAL 32 GLY 33 GLU 34 TYR 35 ASN 36 LYS 37 ALA 38 SER 39 ASN 40 ASP 41 MET 42 TYR 43 HIS 44 SER 45 ARG 46 ALA 47 LEU 48 GLN 49 VAL 50 VAL 51 ARG 52 ALA 53 ARG 54 LYS 55 GLN 56 ILE 57 GLY 58 ALA 59 GLY 60 VAL 61 ASN 62 TYR 63 PHE 64 LEU 65 ASP 66 VAL 67 GLU 68 LEU 69 GLY 70 ARG 71 THR 72 THR 73 CYS 74 THR 75 LYS 76 THR 77 GLN 78 PRO 79 ASN 80 LEU 81 ASP 82 ASN 83 CYS 84 PRO 85 PHE 86 HIS 87 ASP 88 GLN 89 PRO 90 HIS 91 LEU 92 LYS 93 ARG 94 LYS 95 ALA 96 PHE 97 CYS 98 SER 99 PHE 100 GLN 101 ILE 102 TYR 103 ALA 104 VAL 105 PRO 106 TRP 107 GLN 108 GLY 109 THR 110 MET 111 THR 112 LEU 113 SER 114 LYS 115 SER 116 THR 117 CYS 118 GLN 119 ASP 120 ALA 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens CST3 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 15N] hCC V57G, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' 'phosphate buffer' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 13C; U-99% 15N] hCC V57G, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' 'phosphate buffer' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name Xplor-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_6 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Krieger E.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DDR2 _Field_strength 800 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 50 . mM pH 7.4 0.1 pH pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.101329118 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.38 0.02 1 2 1 1 SER HB2 H 3.82 0.02 2 3 1 1 SER HB3 H 3.82 0.02 2 4 1 1 SER CA C 56.50 0.20 1 5 1 1 SER CB C 63.40 0.20 1 6 2 2 SER HA H 4.52 0.02 1 7 2 2 SER HB2 H 4.01 0.02 2 8 2 2 SER HB3 H 4.01 0.02 2 9 2 2 SER CA C 56.60 0.20 1 10 2 2 SER CB C 63.90 0.20 1 11 3 3 PRO HA H 4.43 0.02 1 12 3 3 PRO HB2 H 2.34 0.02 2 13 3 3 PRO HB3 H 2.34 0.02 2 14 3 3 PRO HG2 H 1.97 0.02 2 15 3 3 PRO HG3 H 1.97 0.02 2 16 3 3 PRO HD2 H 3.74 0.02 2 17 3 3 PRO HD3 H 3.74 0.02 2 18 3 3 PRO CA C 63.10 0.20 1 19 3 3 PRO CB C 30.90 0.20 1 20 3 3 PRO CG C 27.30 0.20 1 21 3 3 PRO CD C 50.50 0.20 1 22 4 4 GLY HA2 H 3.90 0.02 2 23 4 4 GLY HA3 H 3.90 0.02 2 24 4 4 GLY CA C 45.00 0.20 1 25 5 5 LYS HB2 H 1.69 0.02 2 26 5 5 LYS HB3 H 1.69 0.02 2 27 5 5 LYS HG2 H 1.46 0.02 2 28 5 5 LYS HG3 H 1.46 0.02 2 29 5 5 LYS HD2 H 1.71 0.02 2 30 5 5 LYS HD3 H 1.71 0.02 2 31 5 5 LYS HE2 H 2.96 0.02 2 32 5 5 LYS HE3 H 2.96 0.02 2 33 5 5 LYS CB C 32.60 0.20 1 34 5 5 LYS CG C 25.10 0.20 1 35 5 5 LYS CD C 29.20 0.20 1 36 5 5 LYS CE C 42.00 0.20 1 37 6 6 PRO HA H 4.43 0.02 1 38 6 6 PRO HB2 H 2.31 0.02 2 39 6 6 PRO HB3 H 2.31 0.02 2 40 6 6 PRO HG2 H 2.00 0.02 2 41 6 6 PRO HG3 H 2.00 0.02 2 42 6 6 PRO HD2 H 3.73 0.02 2 43 6 6 PRO HD3 H 3.73 0.02 2 44 6 6 PRO CA C 62.80 0.20 1 45 6 6 PRO CB C 32.10 0.20 1 46 6 6 PRO CG C 27.10 0.20 1 47 6 6 PRO CD C 50.70 0.20 1 48 7 7 PRO HA H 4.43 0.02 1 49 7 7 PRO HB2 H 2.29 0.02 2 50 7 7 PRO HB3 H 2.29 0.02 2 51 7 7 PRO HG2 H 1.97 0.02 2 52 7 7 PRO HG3 H 1.97 0.02 2 53 7 7 PRO HD2 H 3.74 0.02 2 54 7 7 PRO HD3 H 3.74 0.02 2 55 7 7 PRO C C 176.60 0.20 1 56 7 7 PRO CA C 62.86 0.20 1 57 7 7 PRO CB C 32.13 0.20 1 58 7 7 PRO CG C 27.27 0.20 1 59 7 7 PRO CD C 50.68 0.20 1 60 8 8 ARG H H 8.35 0.02 1 61 8 8 ARG HA H 4.30 0.02 1 62 8 8 ARG HB2 H 1.79 0.02 2 63 8 8 ARG HB3 H 1.79 0.02 2 64 8 8 ARG HG2 H 1.66 0.02 2 65 8 8 ARG HG3 H 1.66 0.02 2 66 8 8 ARG HD2 H 3.19 0.02 2 67 8 8 ARG HD3 H 3.19 0.02 2 68 8 8 ARG C C 176.00 0.20 1 69 8 8 ARG CA C 56.08 0.20 1 70 8 8 ARG CB C 30.87 0.20 1 71 8 8 ARG CG C 27.60 0.20 1 72 8 8 ARG CD C 43.49 0.20 1 73 8 8 ARG N N 121.09 0.20 1 74 9 9 LEU H H 8.34 0.02 1 75 9 9 LEU HA H 4.45 0.02 1 76 9 9 LEU HB2 H 1.61 0.02 2 77 9 9 LEU HB3 H 1.61 0.02 2 78 9 9 LEU HG H 1.62 0.02 1 79 9 9 LEU HD1 H 0.86 0.02 2 80 9 9 LEU HD2 H 0.89 0.02 2 81 9 9 LEU C C 177.02 0.20 1 82 9 9 LEU CA C 54.96 0.20 1 83 9 9 LEU CB C 42.39 0.20 1 84 9 9 LEU CG C 26.98 0.20 1 85 9 9 LEU CD1 C 23.71 0.20 1 86 9 9 LEU CD2 C 24.90 0.20 1 87 9 9 LEU N N 124.52 0.20 1 88 10 10 VAL H H 8.21 0.02 1 89 10 10 VAL HA H 4.17 0.02 1 90 10 10 VAL HB H 2.09 0.02 1 91 10 10 VAL HG1 H 0.91 0.02 2 92 10 10 VAL HG2 H 0.96 0.02 2 93 10 10 VAL CA C 62.25 0.20 1 94 10 10 VAL CB C 32.98 0.20 1 95 10 10 VAL CG1 C 21.90 0.20 1 96 10 10 VAL CG2 C 20.40 0.20 1 97 10 10 VAL N N 121.76 0.20 1 98 11 11 GLY HA2 H 3.90 0.02 2 99 11 11 GLY HA3 H 3.90 0.02 2 100 11 11 GLY CA C 45.00 0.20 1 101 12 12 GLY HA2 H 3.90 0.02 2 102 12 12 GLY HA3 H 3.90 0.02 2 103 12 12 GLY CA C 45.00 0.20 1 104 13 13 PRO HA H 4.45 0.02 1 105 13 13 PRO HB2 H 1.60 0.02 2 106 13 13 PRO HB3 H 1.60 0.02 2 107 13 13 PRO HG2 H 1.60 0.02 2 108 13 13 PRO HG3 H 1.60 0.02 2 109 13 13 PRO HD2 H 3.53 0.02 2 110 13 13 PRO HD3 H 3.53 0.02 2 111 13 13 PRO C C 176.00 0.20 1 112 13 13 PRO CA C 62.93 0.20 1 113 13 13 PRO CB C 32.35 0.20 1 114 13 13 PRO CG C 27.22 0.20 1 115 13 13 PRO CD C 49.60 0.20 1 116 14 14 MET H H 8.94 0.02 1 117 14 14 MET HA H 4.84 0.02 1 118 14 14 MET HB2 H 2.19 0.02 2 119 14 14 MET HB3 H 2.19 0.02 2 120 14 14 MET HG2 H 2.67 0.02 2 121 14 14 MET HG3 H 2.67 0.02 2 122 14 14 MET C C 175.57 0.20 1 123 14 14 MET CA C 54.09 0.20 1 124 14 14 MET CB C 35.59 0.20 1 125 14 14 MET CG C 31.34 0.20 1 126 14 14 MET N N 121.07 0.20 1 127 15 15 ASP H H 8.63 0.02 1 128 15 15 ASP HA H 4.76 0.02 1 129 15 15 ASP HB2 H 2.74 0.02 2 130 15 15 ASP HB3 H 2.74 0.02 2 131 15 15 ASP C C 175.03 0.20 1 132 15 15 ASP CA C 56.34 0.20 1 133 15 15 ASP CB C 41.24 0.20 1 134 15 15 ASP N N 122.21 0.20 1 135 16 16 ALA H H 8.49 0.02 1 136 16 16 ALA HA H 4.80 0.02 1 137 16 16 ALA HB H 1.22 0.02 1 138 16 16 ALA C C 175.21 0.20 1 139 16 16 ALA CA C 50.15 0.20 1 140 16 16 ALA CB C 21.79 0.20 1 141 16 16 ALA N N 124.64 0.20 1 142 17 17 SER H H 8.48 0.02 1 143 17 17 SER HA H 4.82 0.02 1 144 17 17 SER HB2 H 4.07 0.02 2 145 17 17 SER HB3 H 4.07 0.02 2 146 17 17 SER C C 176.19 0.20 1 147 17 17 SER CA C 56.69 0.20 1 148 17 17 SER CB C 64.52 0.20 1 149 17 17 SER N N 114.17 0.20 1 150 18 18 VAL H H 8.57 0.02 1 151 18 18 VAL HA H 3.90 0.02 1 152 18 18 VAL HB H 2.25 0.02 1 153 18 18 VAL HG1 H 0.98 0.02 2 154 18 18 VAL HG2 H 1.01 0.02 2 155 18 18 VAL C C 175.04 0.20 1 156 18 18 VAL CA C 63.72 0.20 1 157 18 18 VAL CB C 31.30 0.20 1 158 18 18 VAL CG1 C 19.72 0.20 1 159 18 18 VAL CG2 C 21.22 0.20 1 160 18 18 VAL N N 120.80 0.20 1 161 19 19 GLU H H 8.08 0.02 1 162 19 19 GLU HA H 4.22 0.02 1 163 19 19 GLU HB2 H 1.81 0.02 2 164 19 19 GLU HB3 H 1.81 0.02 2 165 19 19 GLU HG2 H 2.26 0.02 2 166 19 19 GLU HG3 H 2.26 0.02 2 167 19 19 GLU C C 177.65 0.20 1 168 19 19 GLU CA C 56.58 0.20 1 169 19 19 GLU CB C 29.84 0.20 1 170 19 19 GLU CG C 36.51 0.20 1 171 19 19 GLU N N 116.95 0.20 1 172 20 20 GLU H H 7.65 0.02 1 173 20 20 GLU HA H 4.22 0.02 1 174 20 20 GLU HB2 H 2.24 0.02 2 175 20 20 GLU HB3 H 2.24 0.02 2 176 20 20 GLU HG2 H 2.46 0.02 2 177 20 20 GLU HG3 H 2.46 0.02 2 178 20 20 GLU C C 177.55 0.20 1 179 20 20 GLU CA C 56.73 0.20 1 180 20 20 GLU CB C 30.35 0.20 1 181 20 20 GLU CG C 37.12 0.20 1 182 20 20 GLU N N 120.83 0.20 1 183 21 21 GLU H H 9.03 0.02 1 184 21 21 GLU HA H 3.92 0.02 1 185 21 21 GLU HG2 H 2.29 0.02 2 186 21 21 GLU HG3 H 2.29 0.02 2 187 21 21 GLU C C 178.45 0.20 1 188 21 21 GLU CA C 60.21 0.20 1 189 21 21 GLU CB C 29.51 0.20 1 190 21 21 GLU CG C 35.98 0.20 1 191 21 21 GLU N N 126.65 0.20 1 192 22 22 GLY H H 8.85 0.02 1 193 22 22 GLY HA2 H 3.63 0.02 2 194 22 22 GLY HA3 H 3.63 0.02 2 195 22 22 GLY C C 175.96 0.20 1 196 22 22 GLY CA C 47.00 0.20 1 197 22 22 GLY N N 105.50 0.20 1 198 23 23 VAL H H 6.86 0.02 1 199 23 23 VAL HA H 2.96 0.02 1 200 23 23 VAL HB H 2.28 0.02 1 201 23 23 VAL HG1 H 0.73 0.02 2 202 23 23 VAL HG2 H 1.03 0.02 2 203 23 23 VAL C C 177.06 0.20 1 204 23 23 VAL CA C 65.79 0.20 1 205 23 23 VAL CB C 31.20 0.20 1 206 23 23 VAL CG1 C 21.70 0.20 1 207 23 23 VAL CG2 C 21.20 0.20 1 208 23 23 VAL N N 120.42 0.20 1 209 24 24 ARG H H 7.97 0.02 1 210 24 24 ARG HA H 3.81 0.02 1 211 24 24 ARG HB2 H 1.95 0.02 2 212 24 24 ARG HB3 H 1.95 0.02 2 213 24 24 ARG HG2 H 1.68 0.02 2 214 24 24 ARG HG3 H 1.68 0.02 2 215 24 24 ARG HD2 H 3.18 0.02 2 216 24 24 ARG HD3 H 3.18 0.02 2 217 24 24 ARG C C 178.87 0.20 1 218 24 24 ARG CA C 59.80 0.20 1 219 24 24 ARG CB C 29.28 0.20 1 220 24 24 ARG CG C 27.45 0.20 1 221 24 24 ARG CD C 43.30 0.20 1 222 24 24 ARG N N 119.58 0.20 1 223 25 25 ARG H H 8.27 0.02 1 224 25 25 ARG HA H 4.09 0.02 1 225 25 25 ARG HB2 H 1.76 0.02 2 226 25 25 ARG HB3 H 1.76 0.02 2 227 25 25 ARG HG2 H 1.80 0.02 2 228 25 25 ARG HG3 H 1.80 0.02 2 229 25 25 ARG HD2 H 3.18 0.02 2 230 25 25 ARG HD3 H 3.18 0.02 2 231 25 25 ARG C C 179.49 0.20 1 232 25 25 ARG CA C 59.08 0.20 1 233 25 25 ARG CB C 30.25 0.20 1 234 25 25 ARG CG C 27.81 0.20 1 235 25 25 ARG CD C 43.48 0.20 1 236 25 25 ARG N N 117.33 0.20 1 237 26 26 ALA H H 7.68 0.02 1 238 26 26 ALA HA H 4.13 0.02 1 239 26 26 ALA HB H 0.90 0.02 1 240 26 26 ALA C C 178.24 0.20 1 241 26 26 ALA CA C 55.10 0.20 1 242 26 26 ALA CB C 17.34 0.20 1 243 26 26 ALA N N 123.42 0.20 1 244 27 27 LEU H H 8.47 0.02 1 245 27 27 LEU HA H 3.79 0.02 1 246 27 27 LEU HB2 H 2.09 0.02 2 247 27 27 LEU HB3 H 2.09 0.02 2 248 27 27 LEU HG H 1.30 0.02 1 249 27 27 LEU HD1 H 0.82 0.02 2 250 27 27 LEU HD2 H 0.86 0.02 2 251 27 27 LEU C C 177.50 0.20 1 252 27 27 LEU CA C 58.06 0.20 1 253 27 27 LEU CB C 41.41 0.20 1 254 27 27 LEU CG C 26.34 0.20 1 255 27 27 LEU CD1 C 24.90 0.20 1 256 27 27 LEU CD2 C 24.59 0.20 1 257 27 27 LEU N N 120.14 0.20 1 258 28 28 ASP H H 8.12 0.02 1 259 28 28 ASP HA H 4.31 0.02 1 260 28 28 ASP HB2 H 2.68 0.02 2 261 28 28 ASP HB3 H 2.68 0.02 2 262 28 28 ASP C C 179.94 0.20 1 263 28 28 ASP CA C 57.45 0.20 1 264 28 28 ASP CB C 40.34 0.20 1 265 28 28 ASP N N 118.54 0.20 1 266 29 29 PHE H H 8.01 0.02 1 267 29 29 PHE HA H 4.28 0.02 1 268 29 29 PHE HB2 H 3.22 0.02 2 269 29 29 PHE HB3 H 3.22 0.02 2 270 29 29 PHE C C 177.10 0.20 1 271 29 29 PHE CA C 60.69 0.20 1 272 29 29 PHE CB C 39.56 0.20 1 273 29 29 PHE N N 121.33 0.20 1 274 30 30 ALA H H 8.55 0.02 1 275 30 30 ALA HA H 3.17 0.02 1 276 30 30 ALA HB H 0.51 0.02 1 277 30 30 ALA C C 178.62 0.20 1 278 30 30 ALA CA C 55.40 0.20 1 279 30 30 ALA CB C 17.00 0.20 1 280 30 30 ALA N N 124.00 0.20 1 281 31 31 VAL H H 8.53 0.02 1 282 31 31 VAL HA H 3.30 0.02 1 283 31 31 VAL HB H 2.16 0.02 1 284 31 31 VAL HG1 H 0.96 0.02 2 285 31 31 VAL HG2 H 1.00 0.02 2 286 31 31 VAL C C 178.99 0.20 1 287 31 31 VAL CA C 67.03 0.20 1 288 31 31 VAL CB C 31.92 0.20 1 289 31 31 VAL CG1 C 21.97 0.20 1 290 31 31 VAL CG2 C 20.90 0.20 1 291 31 31 VAL N N 117.53 0.20 1 292 32 32 GLY H H 8.00 0.02 1 293 32 32 GLY HA2 H 4.03 0.02 2 294 32 32 GLY HA3 H 4.03 0.02 2 295 32 32 GLY C C 177.45 0.20 1 296 32 32 GLY CA C 47.47 0.20 1 297 32 32 GLY N N 109.30 0.20 1 298 33 33 GLU H H 7.98 0.02 1 299 33 33 GLU HA H 3.82 0.02 1 300 33 33 GLU HB2 H 1.90 0.02 2 301 33 33 GLU HB3 H 1.90 0.02 2 302 33 33 GLU HG2 H 1.67 0.02 2 303 33 33 GLU HG3 H 1.67 0.02 2 304 33 33 GLU C C 179.47 0.20 1 305 33 33 GLU CA C 58.66 0.20 1 306 33 33 GLU CB C 29.27 0.20 1 307 33 33 GLU CG C 36.33 0.20 1 308 33 33 GLU N N 122.10 0.20 1 309 34 34 TYR H H 8.74 0.02 1 310 34 34 TYR HA H 4.06 0.02 1 311 34 34 TYR HB2 H 3.07 0.02 2 312 34 34 TYR HB3 H 3.07 0.02 2 313 34 34 TYR C C 178.29 0.20 1 314 34 34 TYR CA C 61.94 0.20 1 315 34 34 TYR CB C 38.36 0.20 1 316 34 34 TYR N N 123.13 0.20 1 317 35 35 ASN H H 8.24 0.02 1 318 35 35 ASN HA H 4.38 0.02 1 319 35 35 ASN HB2 H 2.97 0.02 2 320 35 35 ASN HB3 H 2.97 0.02 2 321 35 35 ASN C C 177.02 0.20 1 322 35 35 ASN CA C 56.85 0.20 1 323 35 35 ASN CB C 40.37 0.20 1 324 35 35 ASN N N 116.55 0.20 1 325 36 36 LYS H H 7.83 0.02 1 326 36 36 LYS HA H 4.04 0.02 1 327 36 36 LYS HB2 H 1.83 0.02 2 328 36 36 LYS HB3 H 1.83 0.02 2 329 36 36 LYS HD2 H 1.51 0.02 2 330 36 36 LYS HD3 H 1.51 0.02 2 331 36 36 LYS HE2 H 2.99 0.02 2 332 36 36 LYS HE3 H 2.99 0.02 2 333 36 36 LYS C C 177.94 0.20 1 334 36 36 LYS CA C 59.31 0.20 1 335 36 36 LYS CB C 32.78 0.20 1 336 36 36 LYS CG C 25.16 0.20 1 337 36 36 LYS CD C 29.65 0.20 1 338 36 36 LYS CE C 42.10 0.20 1 339 36 36 LYS N N 119.11 0.20 1 340 37 37 ALA H H 7.23 0.02 1 341 37 37 ALA HA H 4.32 0.02 1 342 37 37 ALA HB H 1.35 0.02 1 343 37 37 ALA C C 177.67 0.20 1 344 37 37 ALA CA C 52.29 0.20 1 345 37 37 ALA CB C 19.62 0.20 1 346 37 37 ALA N N 118.67 0.20 1 347 38 38 SER H H 7.38 0.02 1 348 38 38 SER HA H 4.18 0.02 1 349 38 38 SER HB2 H 3.88 0.02 2 350 38 38 SER HB3 H 3.88 0.02 2 351 38 38 SER CA C 57.64 0.20 1 352 38 38 SER CB C 63.68 0.20 1 353 38 38 SER N N 114.73 0.20 1 354 39 39 ASN HA H 4.76 0.02 1 355 39 39 ASN HB2 H 2.87 0.02 2 356 39 39 ASN HB3 H 2.87 0.02 2 357 39 39 ASN C C 174.88 0.20 1 358 39 39 ASN CA C 52.58 0.20 1 359 39 39 ASN CB C 37.93 0.20 1 360 40 40 ASP H H 7.83 0.02 1 361 40 40 ASP HA H 4.63 0.02 1 362 40 40 ASP HB2 H 2.61 0.02 2 363 40 40 ASP HB3 H 2.61 0.02 2 364 40 40 ASP C C 176.30 0.20 1 365 40 40 ASP CA C 53.90 0.20 1 366 40 40 ASP CB C 42.65 0.20 1 367 40 40 ASP N N 121.00 0.20 1 368 41 41 MET H H 8.56 0.02 1 369 41 41 MET HA H 4.30 0.02 1 370 41 41 MET HB2 H 1.87 0.02 2 371 41 41 MET HB3 H 1.87 0.02 2 372 41 41 MET HG2 H 2.24 0.02 2 373 41 41 MET HG3 H 2.24 0.02 2 374 41 41 MET C C 176.71 0.20 1 375 41 41 MET CA C 57.01 0.20 1 376 41 41 MET CB C 32.77 0.20 1 377 41 41 MET CG C 31.33 0.20 1 378 41 41 MET N N 122.87 0.20 1 379 42 42 TYR H H 8.19 0.02 1 380 42 42 TYR HA H 4.82 0.02 1 381 42 42 TYR HB2 H 1.28 0.02 2 382 42 42 TYR HB3 H 1.28 0.02 2 383 42 42 TYR C C 175.60 0.20 1 384 42 42 TYR CA C 58.38 0.20 1 385 42 42 TYR CB C 39.61 0.20 1 386 42 42 TYR N N 118.56 0.20 1 387 43 43 HIS H H 8.84 0.02 1 388 43 43 HIS HA H 4.54 0.02 1 389 43 43 HIS HB2 H 2.97 0.02 2 390 43 43 HIS HB3 H 2.97 0.02 2 391 43 43 HIS C C 177.21 0.20 1 392 43 43 HIS CA C 56.80 0.20 1 393 43 43 HIS CB C 29.50 0.20 1 394 43 43 HIS N N 121.16 0.20 1 395 44 44 SER H H 9.43 0.02 1 396 44 44 SER HA H 5.62 0.02 1 397 44 44 SER HB2 H 4.08 0.02 2 398 44 44 SER HB3 H 4.08 0.02 2 399 44 44 SER C C 171.74 0.20 1 400 44 44 SER CA C 59.36 0.20 1 401 44 44 SER CB C 65.90 0.20 1 402 44 44 SER N N 126.47 0.20 1 403 45 45 ARG H H 8.59 0.02 1 404 45 45 ARG HA H 4.72 0.02 1 405 45 45 ARG HB2 H 1.87 0.02 2 406 45 45 ARG HB3 H 1.87 0.02 2 407 45 45 ARG HG2 H 1.63 0.02 2 408 45 45 ARG HG3 H 1.63 0.02 2 409 45 45 ARG HD2 H 3.09 0.02 2 410 45 45 ARG HD3 H 3.09 0.02 2 411 45 45 ARG C C 174.79 0.20 1 412 45 45 ARG CA C 53.73 0.20 1 413 45 45 ARG CB C 34.01 0.20 1 414 45 45 ARG CG C 27.50 0.20 1 415 45 45 ARG CD C 43.75 0.20 1 416 45 45 ARG N N 116.38 0.20 1 417 46 46 ALA H H 9.03 0.02 1 418 46 46 ALA HA H 4.37 0.02 1 419 46 46 ALA HB H 1.23 0.02 1 420 46 46 ALA C C 176.87 0.20 1 421 46 46 ALA CA C 53.83 0.20 1 422 46 46 ALA CB C 17.98 0.20 1 423 46 46 ALA N N 122.11 0.20 1 424 47 47 LEU H H 9.47 0.02 1 425 47 47 LEU HA H 4.28 0.02 1 426 47 47 LEU HB2 H 1.20 0.02 2 427 47 47 LEU HB3 H 1.20 0.02 2 428 47 47 LEU HG H 1.14 0.02 1 429 47 47 LEU HD1 H 1.24 0.02 2 430 47 47 LEU HD2 H 0.23 0.02 2 431 47 47 LEU C C 177.47 0.20 1 432 47 47 LEU CA C 56.71 0.20 1 433 47 47 LEU CB C 44.11 0.20 1 434 47 47 LEU CG C 27.60 0.20 1 435 47 47 LEU CD1 C 21.70 0.20 1 436 47 47 LEU CD2 C 24.60 0.20 1 437 47 47 LEU N N 127.34 0.20 1 438 48 48 GLN H H 7.44 0.02 1 439 48 48 GLN HA H 4.57 0.02 1 440 48 48 GLN HB2 H 2.04 0.02 2 441 48 48 GLN HG2 H 2.09 0.02 2 442 48 48 GLN HG3 H 2.09 0.02 2 443 48 48 GLN C C 174.13 0.20 1 444 48 48 GLN CA C 55.30 0.20 1 445 48 48 GLN CB C 31.18 0.20 1 446 48 48 GLN CG C 32.20 0.20 1 447 48 48 GLN N N 111.66 0.20 1 448 49 49 VAL H H 9.16 0.02 1 449 49 49 VAL HA H 4.21 0.02 1 450 49 49 VAL HB H 2.16 0.02 1 451 49 49 VAL HG1 H 0.92 0.02 2 452 49 49 VAL HG2 H 0.84 0.02 2 453 49 49 VAL C C 175.20 0.20 1 454 49 49 VAL CA C 63.02 0.20 1 455 49 49 VAL CB C 31.19 0.20 1 456 49 49 VAL CG1 C 21.95 0.20 1 457 49 49 VAL CG2 C 21.95 0.20 1 458 49 49 VAL N N 125.98 0.20 1 459 50 50 VAL H H 8.80 0.02 1 460 50 50 VAL HA H 3.83 0.02 1 461 50 50 VAL HB H 1.90 0.02 1 462 50 50 VAL HG2 H 0.98 0.02 2 463 50 50 VAL C C 176.40 0.20 1 464 50 50 VAL CA C 64.82 0.20 1 465 50 50 VAL CB C 32.64 0.20 1 466 50 50 VAL CG1 C 21.08 0.20 1 467 50 50 VAL CG2 C 21.50 0.20 1 468 50 50 VAL N N 129.60 0.20 1 469 51 51 ARG H H 7.90 0.02 1 470 51 51 ARG HA H 4.47 0.02 1 471 51 51 ARG HB2 H 2.08 0.02 2 472 51 51 ARG HB3 H 2.08 0.02 2 473 51 51 ARG HG2 H 1.71 0.02 2 474 51 51 ARG HG3 H 1.71 0.02 2 475 51 51 ARG HD2 H 3.14 0.02 2 476 51 51 ARG HD3 H 3.14 0.02 2 477 51 51 ARG C C 172.89 0.20 1 478 51 51 ARG CA C 56.77 0.20 1 479 51 51 ARG CB C 34.15 0.20 1 480 51 51 ARG CG C 27.47 0.20 1 481 51 51 ARG CD C 43.60 0.20 1 482 51 51 ARG N N 117.31 0.20 1 483 52 52 ALA H H 8.95 0.02 1 484 52 52 ALA HA H 5.43 0.02 1 485 52 52 ALA HB H 1.24 0.02 1 486 52 52 ALA C C 175.13 0.20 1 487 52 52 ALA CA C 51.09 0.20 1 488 52 52 ALA CB C 21.88 0.20 1 489 52 52 ALA N N 127.03 0.20 1 490 53 53 ARG H H 8.97 0.02 1 491 53 53 ARG HA H 5.34 0.02 1 492 53 53 ARG HB2 H 1.78 0.02 2 493 53 53 ARG HB3 H 1.78 0.02 2 494 53 53 ARG HG2 H 1.63 0.02 2 495 53 53 ARG HG3 H 1.63 0.02 2 496 53 53 ARG HD2 H 3.20 0.02 2 497 53 53 ARG HD3 H 3.20 0.02 2 498 53 53 ARG C C 174.83 0.20 1 499 53 53 ARG CA C 54.31 0.20 1 500 53 53 ARG CB C 36.29 0.20 1 501 53 53 ARG CG C 27.28 0.20 1 502 53 53 ARG CD C 43.30 0.20 1 503 53 53 ARG N N 120.24 0.20 1 504 54 54 LYS H H 9.46 0.02 1 505 54 54 LYS HA H 5.73 0.02 1 506 54 54 LYS HB2 H 1.49 0.02 2 507 54 54 LYS HB3 H 1.49 0.02 2 508 54 54 LYS HG2 H 1.03 0.02 2 509 54 54 LYS HG3 H 1.03 0.02 2 510 54 54 LYS HD2 H 1.52 0.02 2 511 54 54 LYS HD3 H 1.52 0.02 2 512 54 54 LYS HE2 H 2.82 0.02 2 513 54 54 LYS HE3 H 2.82 0.02 2 514 54 54 LYS C C 174.05 0.20 1 515 54 54 LYS CA C 54.50 0.20 1 516 54 54 LYS CB C 37.25 0.20 1 517 54 54 LYS CG C 24.50 0.20 1 518 54 54 LYS CD C 29.50 0.20 1 519 54 54 LYS CE C 41.70 0.20 1 520 54 54 LYS N N 118.73 0.20 1 521 55 55 GLN H H 9.21 0.02 1 522 55 55 GLN HA H 5.21 0.02 1 523 55 55 GLN HB2 H 2.26 0.02 2 524 55 55 GLN HB3 H 2.26 0.02 2 525 55 55 GLN HG2 H 2.60 0.02 2 526 55 55 GLN HG3 H 2.60 0.02 2 527 55 55 GLN C C 174.45 0.20 1 528 55 55 GLN CA C 55.02 0.20 1 529 55 55 GLN CB C 33.27 0.20 1 530 55 55 GLN CG C 34.20 0.20 1 531 55 55 GLN N N 123.63 0.20 1 532 56 56 ILE H H 9.18 0.02 1 533 56 56 ILE HA H 4.39 0.02 1 534 56 56 ILE HB H 1.92 0.02 1 535 56 56 ILE HG12 H 1.16 0.02 2 536 56 56 ILE HG13 H 1.16 0.02 2 537 56 56 ILE HG2 H 0.96 0.02 1 538 56 56 ILE HD1 H 0.89 0.02 1 539 56 56 ILE C C 175.59 0.20 1 540 56 56 ILE CA C 61.73 0.20 1 541 56 56 ILE CB C 38.84 0.20 1 542 56 56 ILE CG1 C 27.77 0.20 1 543 56 56 ILE CG2 C 17.93 0.20 1 544 56 56 ILE CD1 C 13.30 0.20 1 545 56 56 ILE N N 129.25 0.20 1 546 57 57 GLY H H 8.35 0.02 1 547 57 57 GLY HA2 H 4.19 0.02 2 548 57 57 GLY HA3 H 4.19 0.02 2 549 57 57 GLY CA C 46.77 0.20 1 550 57 57 GLY N N 118.01 0.20 1 551 58 58 ALA HA H 4.50 0.02 1 552 58 58 ALA HB H 1.49 0.02 1 553 58 58 ALA C C 178.20 0.20 1 554 58 58 ALA CA C 53.75 0.20 1 555 58 58 ALA CB C 17.26 0.20 1 556 59 59 GLY H H 8.07 0.02 1 557 59 59 GLY HA2 H 4.04 0.02 2 558 59 59 GLY HA3 H 4.04 0.02 2 559 59 59 GLY C C 172.28 0.20 1 560 59 59 GLY CA C 43.91 0.20 1 561 59 59 GLY N N 106.84 0.20 1 562 60 60 VAL H H 8.62 0.02 1 563 60 60 VAL HA H 4.57 0.02 1 564 60 60 VAL HB H 1.70 0.02 1 565 60 60 VAL HG1 H 0.20 0.02 2 566 60 60 VAL HG2 H 1.00 0.02 2 567 60 60 VAL C C 173.97 0.20 1 568 60 60 VAL CA C 61.48 0.20 1 569 60 60 VAL CB C 34.79 0.20 1 570 60 60 VAL CG1 C 20.80 0.20 1 571 60 60 VAL CG2 C 21.38 0.20 1 572 60 60 VAL N N 121.24 0.20 1 573 61 61 ASN H H 8.55 0.02 1 574 61 61 ASN HA H 5.66 0.02 1 575 61 61 ASN HB2 H 1.99 0.02 2 576 61 61 ASN HB3 H 1.99 0.02 2 577 61 61 ASN C C 173.99 0.20 1 578 61 61 ASN CA C 51.95 0.20 1 579 61 61 ASN CB C 43.11 0.20 1 580 61 61 ASN N N 123.43 0.20 1 581 62 62 TYR H H 9.62 0.02 1 582 62 62 TYR HA H 5.08 0.02 1 583 62 62 TYR HB2 H 2.76 0.02 2 584 62 62 TYR HB3 H 2.76 0.02 2 585 62 62 TYR C C 174.62 0.20 1 586 62 62 TYR CA C 57.42 0.20 1 587 62 62 TYR CB C 41.26 0.20 1 588 62 62 TYR N N 120.42 0.20 1 589 63 63 PHE H H 9.14 0.02 1 590 63 63 PHE HA H 5.32 0.02 1 591 63 63 PHE HB2 H 2.87 0.02 2 592 63 63 PHE HB3 H 2.87 0.02 2 593 63 63 PHE C C 175.84 0.20 1 594 63 63 PHE CA C 56.25 0.20 1 595 63 63 PHE CB C 39.44 0.20 1 596 63 63 PHE N N 121.65 0.20 1 597 64 64 LEU H H 9.10 0.02 1 598 64 64 LEU HA H 5.35 0.02 1 599 64 64 LEU HB2 H 1.37 0.02 2 600 64 64 LEU HB3 H 1.37 0.02 2 601 64 64 LEU HG H 1.63 0.02 1 602 64 64 LEU HD1 H 0.84 0.02 2 603 64 64 LEU HD2 H 0.99 0.02 2 604 64 64 LEU C C 173.90 0.20 1 605 64 64 LEU CA C 53.34 0.20 1 606 64 64 LEU CB C 46.11 0.20 1 607 64 64 LEU CG C 26.29 0.20 1 608 64 64 LEU CD1 C 24.47 0.20 1 609 64 64 LEU CD2 C 24.47 0.20 1 610 64 64 LEU N N 125.24 0.20 1 611 65 65 ASP H H 9.08 0.02 1 612 65 65 ASP HA H 5.68 0.02 1 613 65 65 ASP HB2 H 2.71 0.02 2 614 65 65 ASP HB3 H 2.71 0.02 2 615 65 65 ASP C C 175.48 0.20 1 616 65 65 ASP CA C 53.72 0.20 1 617 65 65 ASP CB C 41.98 0.20 1 618 65 65 ASP N N 126.02 0.20 1 619 66 66 VAL H H 9.28 0.02 1 620 66 66 VAL HA H 4.75 0.02 1 621 66 66 VAL HB H 1.89 0.02 1 622 66 66 VAL HG1 H 0.90 0.02 1 623 66 66 VAL HG2 H 0.98 0.02 1 624 66 66 VAL C C 173.31 0.20 1 625 66 66 VAL CA C 60.48 0.20 1 626 66 66 VAL CB C 37.38 0.20 1 627 66 66 VAL CG1 C 22.10 0.20 1 628 66 66 VAL CG2 C 21.82 0.20 1 629 66 66 VAL N N 123.31 0.20 1 630 67 67 GLU H H 8.69 0.02 1 631 67 67 GLU HA H 5.28 0.02 1 632 67 67 GLU HB2 H 2.08 0.02 2 633 67 67 GLU HB3 H 2.08 0.02 2 634 67 67 GLU HG2 H 2.05 0.02 2 635 67 67 GLU HG3 H 2.05 0.02 2 636 67 67 GLU C C 175.86 0.20 1 637 67 67 GLU CA C 54.78 0.20 1 638 67 67 GLU CB C 32.34 0.20 1 639 67 67 GLU CG C 36.99 0.20 1 640 67 67 GLU N N 124.84 0.20 1 641 68 68 LEU H H 9.64 0.02 1 642 68 68 LEU HA H 4.05 0.02 1 643 68 68 LEU HB2 H 1.42 0.02 2 644 68 68 LEU HB3 H 1.42 0.02 2 645 68 68 LEU HG H 1.13 0.02 1 646 68 68 LEU HD1 H 0.83 0.02 2 647 68 68 LEU HD2 H 0.81 0.02 2 648 68 68 LEU C C 174.22 0.20 1 649 68 68 LEU CA C 54.30 0.20 1 650 68 68 LEU CB C 44.80 0.20 1 651 68 68 LEU CG C 27.60 0.20 1 652 68 68 LEU CD1 C 26.30 0.20 1 653 68 68 LEU CD2 C 24.70 0.20 1 654 68 68 LEU N N 127.21 0.20 1 655 69 69 GLY H H 8.20 0.02 1 656 69 69 GLY HA2 H 3.44 0.02 2 657 69 69 GLY HA3 H 3.44 0.02 2 658 69 69 GLY C C 172.20 0.20 1 659 69 69 GLY CA C 44.19 0.20 1 660 69 69 GLY N N 108.39 0.20 1 661 70 70 ARG H H 8.37 0.02 1 662 70 70 ARG HA H 4.08 0.02 1 663 70 70 ARG HB2 H 1.96 0.02 2 664 70 70 ARG HB3 H 1.96 0.02 2 665 70 70 ARG HG2 H 1.73 0.02 2 666 70 70 ARG HG3 H 1.73 0.02 2 667 70 70 ARG HD2 H 3.19 0.02 2 668 70 70 ARG HD3 H 3.19 0.02 2 669 70 70 ARG CA C 59.00 0.20 1 670 70 70 ARG CB C 32.10 0.20 1 671 70 70 ARG CG C 27.50 0.20 1 672 70 70 ARG CD C 43.30 0.20 1 673 70 70 ARG N N 123.78 0.20 1 674 71 71 THR HA H 5.21 0.02 1 675 71 71 THR HB H 4.15 0.02 1 676 71 71 THR HG2 H 1.27 0.02 1 677 71 71 THR C C 172.17 0.20 1 678 71 71 THR CA C 61.26 0.20 1 679 71 71 THR CB C 71.20 0.20 1 680 71 71 THR CG2 C 21.60 0.20 1 681 72 72 THR H H 7.98 0.02 1 682 72 72 THR HA H 3.48 0.02 1 683 72 72 THR HB H 3.98 0.02 1 684 72 72 THR HG2 H 1.12 0.02 1 685 72 72 THR C C 175.51 0.20 1 686 72 72 THR CA C 61.84 0.20 1 687 72 72 THR CB C 68.81 0.20 1 688 72 72 THR CG2 C 21.70 0.20 1 689 72 72 THR N N 103.22 0.20 1 690 73 73 CYS H H 8.22 0.02 1 691 73 73 CYS HB2 H 3.31 0.02 2 692 73 73 CYS HB3 H 3.31 0.02 2 693 73 73 CYS C C 174.69 0.20 1 694 73 73 CYS CA C 56.44 0.20 1 695 73 73 CYS CB C 44.30 0.20 1 696 73 73 CYS N N 120.56 0.20 1 697 74 74 THR H H 8.53 0.02 1 698 74 74 THR HA H 4.71 0.02 1 699 74 74 THR HB H 4.45 0.02 1 700 74 74 THR HG2 H 1.06 0.02 1 701 74 74 THR C C 175.50 0.20 1 702 74 74 THR CA C 61.38 0.20 1 703 74 74 THR CB C 69.91 0.20 1 704 74 74 THR CG2 C 22.00 0.20 1 705 74 74 THR N N 114.59 0.20 1 706 75 75 LYS H H 7.83 0.02 1 707 75 75 LYS HA H 3.89 0.02 1 708 75 75 LYS HB2 H 1.76 0.02 2 709 75 75 LYS HG2 H 1.42 0.02 2 710 75 75 LYS HG3 H 1.42 0.02 2 711 75 75 LYS HD2 H 1.72 0.02 2 712 75 75 LYS HD3 H 1.72 0.02 2 713 75 75 LYS HE2 H 2.96 0.02 2 714 75 75 LYS HE3 H 2.96 0.02 2 715 75 75 LYS C C 177.03 0.20 1 716 75 75 LYS CA C 59.28 0.20 1 717 75 75 LYS CB C 32.98 0.20 1 718 75 75 LYS CG C 25.10 0.20 1 719 75 75 LYS CD C 29.20 0.20 1 720 75 75 LYS CE C 42.10 0.20 1 721 75 75 LYS N N 116.00 0.20 1 722 76 76 THR H H 7.37 0.02 1 723 76 76 THR HA H 4.33 0.02 1 724 76 76 THR HB H 4.46 0.02 1 725 76 76 THR HG2 H 1.12 0.02 1 726 76 76 THR C C 174.66 0.20 1 727 76 76 THR CA C 61.02 0.20 1 728 76 76 THR CB C 68.83 0.20 1 729 76 76 THR CG2 C 21.70 0.20 1 730 76 76 THR N N 104.78 0.20 1 731 77 77 GLN H H 7.26 0.02 1 732 77 77 GLN HA H 4.04 0.02 1 733 77 77 GLN HB2 H 2.16 0.02 2 734 77 77 GLN HB3 H 2.16 0.02 2 735 77 77 GLN HG2 H 2.41 0.02 2 736 77 77 GLN HG3 H 2.41 0.02 2 737 77 77 GLN CA C 54.61 0.20 1 738 77 77 GLN CB C 29.11 0.20 1 739 77 77 GLN CG C 32.20 0.20 1 740 77 77 GLN N N 123.31 0.20 1 741 78 78 PRO HB2 H 2.34 0.02 2 742 78 78 PRO HB3 H 2.34 0.02 2 743 78 78 PRO HG2 H 2.02 0.02 2 744 78 78 PRO HG3 H 2.02 0.02 2 745 78 78 PRO HD2 H 3.65 0.02 2 746 78 78 PRO HD3 H 3.65 0.02 2 747 78 78 PRO CB C 30.90 0.20 1 748 78 78 PRO CG C 27.30 0.20 1 749 78 78 PRO CD C 50.50 0.20 1 750 79 79 ASN HA H 4.66 0.02 1 751 79 79 ASN HB2 H 2.49 0.02 2 752 79 79 ASN HB3 H 2.49 0.02 2 753 79 79 ASN C C 177.82 0.20 1 754 79 79 ASN CB C 39.00 0.20 1 755 80 80 LEU H H 8.19 0.02 1 756 80 80 LEU HB2 H 1.20 0.02 2 757 80 80 LEU HB3 H 1.20 0.02 2 758 80 80 LEU HG H 1.30 0.02 1 759 80 80 LEU HD1 H 0.83 0.02 2 760 80 80 LEU HD2 H 0.41 0.02 2 761 80 80 LEU C C 177.82 0.20 1 762 80 80 LEU CA C 55.95 0.20 1 763 80 80 LEU CG C 26.50 0.20 1 764 80 80 LEU CD1 C 26.10 0.20 1 765 80 80 LEU CD2 C 25.10 0.20 1 766 80 80 LEU N N 116.93 0.20 1 767 81 81 ASP H H 8.19 0.02 1 768 81 81 ASP HA H 4.38 0.02 1 769 81 81 ASP HB2 H 2.69 0.02 2 770 81 81 ASP HB3 H 2.69 0.02 2 771 81 81 ASP C C 173.86 0.20 1 772 81 81 ASP CA C 56.60 0.20 1 773 81 81 ASP CB C 40.50 0.20 1 774 81 81 ASP N N 116.93 0.20 1 775 82 82 ASN H H 8.65 0.02 1 776 82 82 ASN HA H 4.47 0.02 1 777 82 82 ASN HB2 H 1.62 0.02 2 778 82 82 ASN HB3 H 1.62 0.02 2 779 82 82 ASN C C 176.71 0.20 1 780 82 82 ASN CA C 54.95 0.20 1 781 82 82 ASN CB C 42.49 0.20 1 782 82 82 ASN N N 124.89 0.20 1 783 83 83 CYS H H 8.11 0.02 1 784 83 83 CYS HA H 3.45 0.02 1 785 83 83 CYS HB2 H 1.73 0.02 2 786 83 83 CYS HB3 H 1.73 0.02 2 787 83 83 CYS CA C 61.94 0.20 1 788 83 83 CYS CB C 33.71 0.20 1 789 83 83 CYS N N 120.48 0.20 1 790 84 84 PRO HA H 4.18 0.02 1 791 84 84 PRO HB2 H 2.23 0.02 2 792 84 84 PRO HB3 H 2.23 0.02 2 793 84 84 PRO HG2 H 1.86 0.02 2 794 84 84 PRO HG3 H 1.86 0.02 2 795 84 84 PRO HD2 H 3.64 0.02 2 796 84 84 PRO HD3 H 3.64 0.02 2 797 84 84 PRO C C 175.65 0.20 1 798 84 84 PRO CA C 62.49 0.20 1 799 84 84 PRO CB C 32.55 0.20 1 800 84 84 PRO CG C 27.30 0.20 1 801 84 84 PRO CD C 50.40 0.20 1 802 85 85 PHE H H 8.16 0.02 1 803 85 85 PHE HA H 4.52 0.02 1 804 85 85 PHE HB2 H 3.19 0.02 2 805 85 85 PHE HB3 H 3.19 0.02 2 806 85 85 PHE C C 177.55 0.20 1 807 85 85 PHE CA C 59.61 0.20 1 808 85 85 PHE CB C 39.51 0.20 1 809 85 85 PHE N N 117.68 0.20 1 810 86 86 HIS H H 8.16 0.02 1 811 86 86 HIS HA H 4.43 0.02 1 812 86 86 HIS HB2 H 2.26 0.02 2 813 86 86 HIS HB3 H 2.26 0.02 2 814 86 86 HIS C C 176.32 0.20 1 815 86 86 HIS CA C 63.22 0.20 1 816 86 86 HIS CB C 32.33 0.20 1 817 86 86 HIS N N 120.16 0.20 1 818 87 87 ASP H H 8.26 0.02 1 819 87 87 ASP HA H 4.29 0.02 1 820 87 87 ASP HB2 H 2.57 0.02 2 821 87 87 ASP HB3 H 2.57 0.02 2 822 87 87 ASP CA C 53.08 0.20 1 823 87 87 ASP CB C 38.05 0.20 1 824 87 87 ASP N N 114.82 0.20 1 825 88 88 GLN HA H 4.06 0.02 1 826 88 88 GLN HB2 H 2.26 0.02 2 827 88 88 GLN HB3 H 2.26 0.02 2 828 88 88 GLN HG2 H 2.41 0.02 2 829 88 88 GLN HG3 H 2.41 0.02 2 830 88 88 GLN CA C 59.10 0.20 1 831 88 88 GLN CB C 27.60 0.20 1 832 88 88 GLN CG C 32.20 0.20 1 833 89 89 PRO HA H 4.43 0.02 1 834 89 89 PRO HB2 H 2.31 0.02 2 835 89 89 PRO HB3 H 2.31 0.02 2 836 89 89 PRO HG2 H 2.00 0.02 2 837 89 89 PRO HG3 H 2.00 0.02 2 838 89 89 PRO HD2 H 3.73 0.02 2 839 89 89 PRO HD3 H 3.73 0.02 2 840 89 89 PRO CA C 62.80 0.20 1 841 89 89 PRO CB C 32.10 0.20 1 842 89 89 PRO CG C 27.10 0.20 1 843 89 89 PRO CD C 50.70 0.20 1 844 90 90 HIS HA H 4.61 0.02 1 845 90 90 HIS HB2 H 3.27 0.02 2 846 90 90 HIS HB3 H 3.27 0.02 2 847 90 90 HIS C C 175.34 0.20 1 848 90 90 HIS CA C 57.66 0.20 1 849 90 90 HIS CB C 29.57 0.20 1 850 91 91 LEU H H 7.03 0.02 1 851 91 91 LEU HA H 3.98 0.02 1 852 91 91 LEU HB2 H 0.85 0.02 2 853 91 91 LEU HB3 H 0.85 0.02 2 854 91 91 LEU HG H 1.62 0.02 1 855 91 91 LEU HD1 H 0.80 0.02 2 856 91 91 LEU HD2 H 0.58 0.02 2 857 91 91 LEU C C 176.17 0.20 1 858 91 91 LEU CA C 54.40 0.20 1 859 91 91 LEU CB C 43.68 0.20 1 860 91 91 LEU CG C 26.60 0.20 1 861 91 91 LEU CD1 C 24.60 0.20 1 862 91 91 LEU CD2 C 25.50 0.20 1 863 91 91 LEU N N 120.07 0.20 1 864 92 92 LYS H H 7.38 0.02 1 865 92 92 LYS HA H 4.18 0.02 1 866 92 92 LYS HB2 H 1.72 0.02 2 867 92 92 LYS HB3 H 1.72 0.02 2 868 92 92 LYS HG2 H 1.46 0.02 2 869 92 92 LYS HG3 H 1.46 0.02 2 870 92 92 LYS HD2 H 1.67 0.02 2 871 92 92 LYS HD3 H 1.67 0.02 2 872 92 92 LYS HE2 H 2.97 0.02 2 873 92 92 LYS HE3 H 2.97 0.02 2 874 92 92 LYS CA C 57.56 0.20 1 875 92 92 LYS CB C 33.20 0.20 1 876 92 92 LYS CG C 25.10 0.20 1 877 92 92 LYS CD C 29.50 0.20 1 878 92 92 LYS CE C 42.00 0.20 1 879 92 92 LYS N N 119.07 0.20 1 880 93 93 ARG HA H 3.94 0.02 1 881 93 93 ARG HB2 H 1.67 0.02 2 882 93 93 ARG HB3 H 1.67 0.02 2 883 93 93 ARG HG2 H 1.63 0.02 2 884 93 93 ARG HG3 H 1.63 0.02 2 885 93 93 ARG HD2 H 3.17 0.02 2 886 93 93 ARG HD3 H 3.17 0.02 2 887 93 93 ARG C C 173.67 0.20 1 888 93 93 ARG CA C 59.10 0.20 1 889 93 93 ARG CB C 29.50 0.20 1 890 93 93 ARG CG C 27.30 0.20 1 891 93 93 ARG CD C 43.30 0.20 1 892 94 94 LYS H H 8.11 0.02 1 893 94 94 LYS HA H 4.63 0.02 1 894 94 94 LYS HB2 H 1.69 0.02 2 895 94 94 LYS HB3 H 1.69 0.02 2 896 94 94 LYS HG2 H 1.46 0.02 2 897 94 94 LYS HG3 H 1.46 0.02 2 898 94 94 LYS HD2 H 1.66 0.02 2 899 94 94 LYS HD3 H 1.66 0.02 2 900 94 94 LYS HE2 H 2.99 0.02 2 901 94 94 LYS HE3 H 2.99 0.02 2 902 94 94 LYS C C 176.68 0.20 1 903 94 94 LYS CA C 53.77 0.20 1 904 94 94 LYS CB C 32.60 0.20 1 905 94 94 LYS CG C 24.80 0.20 1 906 94 94 LYS CD C 29.50 0.20 1 907 94 94 LYS CE C 42.00 0.20 1 908 94 94 LYS N N 121.93 0.20 1 909 95 95 ALA H H 8.41 0.02 1 910 95 95 ALA HA H 4.08 0.02 1 911 95 95 ALA HB H 1.26 0.02 1 912 95 95 ALA C C 175.29 0.20 1 913 95 95 ALA CA C 50.80 0.20 1 914 95 95 ALA CB C 21.40 0.20 1 915 95 95 ALA N N 122.64 0.20 1 916 96 96 PHE H H 9.08 0.02 1 917 96 96 PHE HA H 5.20 0.02 1 918 96 96 PHE HB2 H 3.00 0.02 2 919 96 96 PHE HB3 H 3.00 0.02 2 920 96 96 PHE C C 175.44 0.20 1 921 96 96 PHE CA C 56.74 0.20 1 922 96 96 PHE CB C 40.85 0.20 1 923 96 96 PHE N N 122.33 0.20 1 924 97 97 CYS H H 8.74 0.02 1 925 97 97 CYS HA H 5.43 0.02 1 926 97 97 CYS HB2 H 1.46 0.02 2 927 97 97 CYS HB3 H 1.46 0.02 2 928 97 97 CYS C C 172.15 0.20 1 929 97 97 CYS CA C 55.04 0.20 1 930 97 97 CYS CB C 30.40 0.20 1 931 97 97 CYS N N 124.31 0.20 1 932 98 98 SER H H 8.62 0.02 1 933 98 98 SER HA H 5.37 0.02 1 934 98 98 SER HB2 H 3.53 0.02 2 935 98 98 SER HB3 H 3.53 0.02 2 936 98 98 SER C C 174.20 0.20 1 937 98 98 SER CA C 57.02 0.20 1 938 98 98 SER CB C 64.46 0.20 1 939 98 98 SER N N 116.97 0.20 1 940 99 99 PHE H H 9.61 0.02 1 941 99 99 PHE HA H 5.56 0.02 1 942 99 99 PHE HB2 H 3.00 0.02 2 943 99 99 PHE HB3 H 3.00 0.02 2 944 99 99 PHE C C 175.83 0.20 1 945 99 99 PHE CA C 55.31 0.20 1 946 99 99 PHE CB C 43.45 0.20 1 947 99 99 PHE N N 123.85 0.20 1 948 100 100 GLN H H 9.09 0.02 1 949 100 100 GLN HA H 5.46 0.02 1 950 100 100 GLN HB2 H 1.95 0.02 2 951 100 100 GLN HB3 H 1.95 0.02 2 952 100 100 GLN HG2 H 2.59 0.02 2 953 100 100 GLN HG3 H 2.59 0.02 2 954 100 100 GLN C C 174.22 0.20 1 955 100 100 GLN CA C 54.89 0.20 1 956 100 100 GLN CB C 30.41 0.20 1 957 100 100 GLN CG C 34.20 0.20 1 958 100 100 GLN N N 124.41 0.20 1 959 101 101 ILE H H 9.24 0.02 1 960 101 101 ILE HA H 5.08 0.02 1 961 101 101 ILE HB H 1.96 0.02 1 962 101 101 ILE HG12 H 1.53 0.02 2 963 101 101 ILE HG13 H 1.53 0.02 2 964 101 101 ILE HG2 H 0.95 0.02 1 965 101 101 ILE HD1 H 0.89 0.02 1 966 101 101 ILE C C 173.53 0.20 1 967 101 101 ILE CA C 60.17 0.20 1 968 101 101 ILE CB C 42.42 0.20 1 969 101 101 ILE CG1 C 29.78 0.20 1 970 101 101 ILE CG2 C 17.19 0.20 1 971 101 101 ILE CD1 C 13.30 0.20 1 972 101 101 ILE N N 127.82 0.20 1 973 102 102 TYR H H 9.19 0.02 1 974 102 102 TYR HA H 5.41 0.02 1 975 102 102 TYR HB2 H 2.77 0.02 2 976 102 102 TYR HB3 H 2.77 0.02 2 977 102 102 TYR C C 173.90 0.20 1 978 102 102 TYR CA C 55.92 0.20 1 979 102 102 TYR CB C 39.94 0.20 1 980 102 102 TYR N N 128.52 0.20 1 981 103 103 ALA H H 9.25 0.02 1 982 103 103 ALA HA H 4.84 0.02 1 983 103 103 ALA HB H 1.28 0.02 1 984 103 103 ALA C C 175.03 0.20 1 985 103 103 ALA CA C 49.89 0.20 1 986 103 103 ALA CB C 22.90 0.20 1 987 103 103 ALA N N 132.38 0.20 1 988 104 104 VAL H H 7.52 0.02 1 989 104 104 VAL HA H 3.93 0.02 1 990 104 104 VAL HB H 2.00 0.02 1 991 104 104 VAL HG1 H 0.96 0.02 1 992 104 104 VAL HG2 H 0.13 0.02 1 993 104 104 VAL CA C 59.08 0.20 1 994 104 104 VAL CB C 31.21 0.20 1 995 104 104 VAL CG1 C 20.40 0.20 1 996 104 104 VAL CG2 C 21.40 0.20 1 997 104 104 VAL N N 119.34 0.20 1 998 105 105 PRO HA H 4.22 0.02 1 999 105 105 PRO HB2 H 2.31 0.02 2 1000 105 105 PRO HB3 H 2.31 0.02 2 1001 105 105 PRO HG2 H 1.98 0.02 2 1002 105 105 PRO HG3 H 1.98 0.02 2 1003 105 105 PRO HD2 H 3.75 0.02 2 1004 105 105 PRO HD3 H 3.75 0.02 2 1005 105 105 PRO C C 178.45 0.20 1 1006 105 105 PRO CA C 65.34 0.20 1 1007 105 105 PRO CB C 31.85 0.20 1 1008 105 105 PRO CG C 27.10 0.20 1 1009 105 105 PRO CD C 50.70 0.20 1 1010 106 106 TRP H H 7.27 0.02 1 1011 106 106 TRP HA H 4.60 0.02 1 1012 106 106 TRP HB2 H 3.35 0.02 2 1013 106 106 TRP HB3 H 3.35 0.02 2 1014 106 106 TRP C C 176.24 0.20 1 1015 106 106 TRP CA C 58.87 0.20 1 1016 106 106 TRP CB C 27.14 0.20 1 1017 106 106 TRP N N 113.33 0.20 1 1018 107 107 GLN H H 7.13 0.02 1 1019 107 107 GLN HA H 4.41 0.02 1 1020 107 107 GLN HB2 H 2.02 0.02 2 1021 107 107 GLN HB3 H 2.02 0.02 2 1022 107 107 GLN HG2 H 2.33 0.02 2 1023 107 107 GLN HG3 H 2.33 0.02 2 1024 107 107 GLN C C 176.21 0.20 1 1025 107 107 GLN CA C 55.65 0.20 1 1026 107 107 GLN CB C 30.42 0.20 1 1027 107 107 GLN CG C 33.92 0.20 1 1028 107 107 GLN N N 117.77 0.20 1 1029 108 108 GLY H H 7.79 0.02 1 1030 108 108 GLY HA2 H 3.94 0.02 2 1031 108 108 GLY HA3 H 3.94 0.02 2 1032 108 108 GLY C C 174.30 0.20 1 1033 108 108 GLY CA C 46.08 0.20 1 1034 108 108 GLY N N 107.40 0.20 1 1035 109 109 THR H H 6.95 0.02 1 1036 109 109 THR HA H 4.39 0.02 1 1037 109 109 THR HB H 3.97 0.02 1 1038 109 109 THR HG2 H 1.04 0.02 1 1039 109 109 THR C C 174.55 0.20 1 1040 109 109 THR CA C 60.68 0.20 1 1041 109 109 THR CB C 70.87 0.20 1 1042 109 109 THR CG2 C 21.43 0.20 1 1043 109 109 THR N N 109.49 0.20 1 1044 110 110 MET H H 8.08 0.02 1 1045 110 110 MET HA H 4.80 0.02 1 1046 110 110 MET HB2 H 0.77 0.02 2 1047 110 110 MET HB3 H 0.77 0.02 2 1048 110 110 MET HG2 H 2.01 0.02 2 1049 110 110 MET HG3 H 2.01 0.02 2 1050 110 110 MET C C 173.62 0.20 1 1051 110 110 MET CA C 55.63 0.20 1 1052 110 110 MET CB C 35.85 0.20 1 1053 110 110 MET CG C 33.05 0.20 1 1054 110 110 MET N N 122.89 0.20 1 1055 111 111 THR H H 8.62 0.02 1 1056 111 111 THR HA H 4.62 0.02 1 1057 111 111 THR HB H 4.08 0.02 1 1058 111 111 THR HG2 H 1.25 0.02 1 1059 111 111 THR C C 172.81 0.20 1 1060 111 111 THR CA C 61.01 0.20 1 1061 111 111 THR CB C 72.11 0.20 1 1062 111 111 THR CG2 C 21.50 0.20 1 1063 111 111 THR N N 114.66 0.20 1 1064 112 112 LEU H H 9.55 0.02 1 1065 112 112 LEU HA H 4.93 0.02 1 1066 112 112 LEU HB2 H 2.30 0.02 2 1067 112 112 LEU HB3 H 2.30 0.02 2 1068 112 112 LEU HG H 0.94 0.02 1 1069 112 112 LEU HD1 H 1.01 0.02 1 1070 112 112 LEU HD2 H 0.97 0.02 1 1071 112 112 LEU C C 175.05 0.20 1 1072 112 112 LEU CA C 54.18 0.20 1 1073 112 112 LEU CB C 41.76 0.20 1 1074 112 112 LEU CG C 26.77 0.20 1 1075 112 112 LEU CD1 C 24.61 0.20 1 1076 112 112 LEU CD2 C 23.30 0.20 1 1077 112 112 LEU N N 128.24 0.20 1 1078 113 113 SER H H 8.79 0.02 1 1079 113 113 SER HA H 4.42 0.02 1 1080 113 113 SER HB2 H 3.81 0.02 2 1081 113 113 SER HB3 H 3.81 0.02 2 1082 113 113 SER C C 174.67 0.20 1 1083 113 113 SER CA C 60.49 0.20 1 1084 113 113 SER CB C 63.45 0.20 1 1085 113 113 SER N N 126.19 0.20 1 1086 114 114 LYS H H 7.86 0.02 1 1087 114 114 LYS HA H 4.55 0.02 1 1088 114 114 LYS HB2 H 1.79 0.02 2 1089 114 114 LYS HB3 H 1.79 0.02 2 1090 114 114 LYS HG2 H 1.42 0.02 2 1091 114 114 LYS HG3 H 1.42 0.02 2 1092 114 114 LYS HD2 H 1.67 0.02 2 1093 114 114 LYS HD3 H 1.67 0.02 2 1094 114 114 LYS HE2 H 2.99 0.02 2 1095 114 114 LYS HE3 H 2.99 0.02 2 1096 114 114 LYS C C 174.54 0.20 1 1097 114 114 LYS CA C 56.67 0.20 1 1098 114 114 LYS CB C 36.77 0.20 1 1099 114 114 LYS CG C 25.20 0.20 1 1100 114 114 LYS CD C 29.09 0.20 1 1101 114 114 LYS CE C 42.10 0.20 1 1102 114 114 LYS N N 118.14 0.20 1 1103 115 115 SER H H 8.59 0.02 1 1104 115 115 SER HA H 5.23 0.02 1 1105 115 115 SER HB2 H 4.00 0.02 2 1106 115 115 SER HB3 H 4.00 0.02 2 1107 115 115 SER C C 173.38 0.20 1 1108 115 115 SER CA C 57.46 0.20 1 1109 115 115 SER CB C 65.23 0.20 1 1110 115 115 SER N N 118.06 0.20 1 1111 116 116 THR H H 8.29 0.02 1 1112 116 116 THR HA H 4.65 0.02 1 1113 116 116 THR HB H 4.09 0.02 1 1114 116 116 THR HG2 H 1.27 0.02 1 1115 116 116 THR C C 175.63 0.20 1 1116 116 116 THR CA C 61.40 0.20 1 1117 116 116 THR CB C 70.61 0.20 1 1118 116 116 THR CG2 C 21.60 0.20 1 1119 116 116 THR N N 121.17 0.20 1 1120 117 117 CYS H H 8.41 0.02 1 1121 117 117 CYS HA H 5.80 0.02 1 1122 117 117 CYS HB2 H 2.86 0.02 2 1123 117 117 CYS HB3 H 2.86 0.02 2 1124 117 117 CYS C C 173.23 0.20 1 1125 117 117 CYS CA C 55.79 0.20 1 1126 117 117 CYS CB C 37.90 0.20 1 1127 117 117 CYS N N 118.39 0.20 1 1128 118 118 GLN H H 9.02 0.02 1 1129 118 118 GLN HA H 4.73 0.02 1 1130 118 118 GLN HB2 H 2.16 0.02 2 1131 118 118 GLN HB3 H 2.16 0.02 2 1132 118 118 GLN HG2 H 2.49 0.02 2 1133 118 118 GLN HG3 H 2.49 0.02 2 1134 118 118 GLN C C 174.64 0.20 1 1135 118 118 GLN CA C 54.41 0.20 1 1136 118 118 GLN CB C 32.46 0.20 1 1137 118 118 GLN CG C 33.45 0.20 1 1138 118 118 GLN N N 120.34 0.20 1 1139 119 119 ASP H H 8.69 0.02 1 1140 119 119 ASP HA H 4.77 0.02 1 1141 119 119 ASP HB2 H 2.81 0.02 2 1142 119 119 ASP HB3 H 2.81 0.02 2 1143 119 119 ASP C C 175.27 0.20 1 1144 119 119 ASP CA C 55.68 0.20 1 1145 119 119 ASP CB C 41.20 0.20 1 1146 119 119 ASP N N 124.04 0.20 1 1147 120 120 ALA H H 8.20 0.02 1 1148 120 120 ALA HA H 4.29 0.02 1 1149 120 120 ALA HB H 1.26 0.02 1 1150 120 120 ALA CA C 53.00 0.20 1 1151 120 120 ALA CB C 21.30 0.20 1 1152 120 120 ALA N N 130.89 0.20 1 stop_ save_