data_50448 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H-13C-15N Sars Unique Domain CoV-2 (nsp3c) N-terminal domain ; _BMRB_accession_number 50448 _BMRB_flat_file_name bmr50448.str _Entry_type original _Submission_date 2020-08-31 _Accession_date 2020-08-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; 1H, 13C, and 15N backbone and sidechains chemical shift assignments of the SUD N-terminal domani of SARS-CoV-2 non-structural protein 3c. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallo Angelo . . 2 Tsika Aikaterini . . 3 Fourkiotis Nikos . . 4 Spyroulias Georgios . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 724 "13C chemical shifts" 568 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50387 'SARS-CoV-2 protein Nsp3b, a domain of Nsp3 apo' 50388 'SARS-CoV-2 protein Nsp3b, a domain of Nsp3 ADP-ribose bound' stop_ _Original_release_date 2020-08-31 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N chemical shift assignments of the SUD domains of SARS-CoV-2 non-structural protein 3c: "the N-terminal domain-SUD-N" ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33225414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallo Angelo . . 2 Tsika Aikaterini C. . 3 Fourkiotis Nikolaos K. . 4 Cantini Francesca . . 5 Banci Lucia . . 6 Sreeramulu Sridhar . . 7 Schwalbe Harald . . 8 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'SARS-CoV-2; Non-structural protein; SARS Unique Domain (SUD); Solution NMR-spectroscopy; Covid19-NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'SARS Unique Domain N-terminal domain of SARS-CoV-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _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 . _Mol_thiol_state 'all free' loop_ _Biological_function "SUDs may be involved in the RTC machinery of the virus and they may control the host-cell's response to the viral infection" stop_ _Details 'The protein is encoded within the gene reported below' ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; GSQDDKKIKACVEEVTTTLE ETKFLTENLLLYIDINGNLH PDSATLVSDIDITFLKKDAP YIVGDVVQEGVLTAVVIPTK KAGGTTEMLAKALRKVPTDN YITTYPGQGLNGYTVEEAKT VLKKCKSAFYILPSIISNEK QE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 ASP 5 ASP 6 LYS 7 LYS 8 ILE 9 LYS 10 ALA 11 CYS 12 VAL 13 GLU 14 GLU 15 VAL 16 THR 17 THR 18 THR 19 LEU 20 GLU 21 GLU 22 THR 23 LYS 24 PHE 25 LEU 26 THR 27 GLU 28 ASN 29 LEU 30 LEU 31 LEU 32 TYR 33 ILE 34 ASP 35 ILE 36 ASN 37 GLY 38 ASN 39 LEU 40 HIS 41 PRO 42 ASP 43 SER 44 ALA 45 THR 46 LEU 47 VAL 48 SER 49 ASP 50 ILE 51 ASP 52 ILE 53 THR 54 PHE 55 LEU 56 LYS 57 LYS 58 ASP 59 ALA 60 PRO 61 TYR 62 ILE 63 VAL 64 GLY 65 ASP 66 VAL 67 VAL 68 GLN 69 GLU 70 GLY 71 VAL 72 LEU 73 THR 74 ALA 75 VAL 76 VAL 77 ILE 78 PRO 79 THR 80 LYS 81 LYS 82 ALA 83 GLY 84 GLY 85 THR 86 THR 87 GLU 88 MET 89 LEU 90 ALA 91 LYS 92 ALA 93 LEU 94 ARG 95 LYS 96 VAL 97 PRO 98 THR 99 ASP 100 ASN 101 TYR 102 ILE 103 THR 104 THR 105 TYR 106 PRO 107 GLY 108 GLN 109 GLY 110 LEU 111 ASN 112 GLY 113 TYR 114 THR 115 VAL 116 GLU 117 GLU 118 ALA 119 LYS 120 THR 121 VAL 122 LEU 123 LYS 124 LYS 125 CYS 126 LYS 127 SER 128 ALA 129 PHE 130 TYR 131 ILE 132 LEU 133 PRO 134 SER 135 ILE 136 ILE 137 SER 138 ASN 139 GLU 140 LYS 141 GLN 142 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB MT066156.1 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 SARS-CoV-2 2697049 Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pGex4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.95 mM 0.9 1 '[U-100% 13C; U-100% 15N]' D2O 10 % . . [U-2H] DTT 2 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' 'sodium azide' 2 mM . . 'natural abundance' EDTA 2 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'Protease inhibitor' 1 na . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 4.0.6 loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_CBCANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _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_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _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' 100 . mM pH 7.2 . pH pressure 1 . atm 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D HN(CA)CO' '3D CBCANH' '3D HBHA(CO)NH' '3D (H)CCH-TOCSY' 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 'N-terminal domain' _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 4 4 ASP H H 8.171 0.020 1 2 4 4 ASP HA H 4.464 0.020 1 3 4 4 ASP HB2 H 1.899 0.020 2 4 4 4 ASP HB3 H 2.044 0.020 2 5 4 4 ASP C C 176.270 0.3 1 6 4 4 ASP CA C 54.810 0.3 1 7 4 4 ASP CB C 41.015 0.3 1 8 4 4 ASP N N 120.385 0.3 1 9 5 5 ASP H H 8.166 0.020 1 10 5 5 ASP HA H 4.425 0.020 1 11 5 5 ASP HB2 H 2.548 0.020 1 12 5 5 ASP HB3 H 2.548 0.020 1 13 5 5 ASP C C 176.258 0.3 1 14 5 5 ASP CA C 54.539 0.3 1 15 5 5 ASP CB C 40.973 0.3 1 16 5 5 ASP N N 120.599 0.3 1 17 6 6 LYS H H 8.125 0.020 1 18 6 6 LYS HA H 4.120 0.020 1 19 6 6 LYS HB2 H 1.646 0.020 1 20 6 6 LYS HB3 H 1.646 0.020 1 21 6 6 LYS HG2 H 1.308 0.020 1 22 6 6 LYS HG3 H 1.308 0.020 1 23 6 6 LYS HD2 H 1.553 0.020 1 24 6 6 LYS HD3 H 1.553 0.020 1 25 6 6 LYS HE2 H 2.927 0.020 1 26 6 6 LYS HE3 H 2.927 0.020 1 27 6 6 LYS C C 176.238 0.3 1 28 6 6 LYS CA C 56.331 0.3 1 29 6 6 LYS CB C 32.688 0.3 1 30 6 6 LYS CG C 24.860 0.3 1 31 6 6 LYS CD C 29.121 0.3 1 32 6 6 LYS CE C 42.068 0.3 1 33 6 6 LYS N N 121.155 0.3 1 34 7 7 LYS H H 8.243 0.020 1 35 7 7 LYS HA H 4.150 0.020 1 36 7 7 LYS HB2 H 1.634 0.020 1 37 7 7 LYS HB3 H 1.634 0.020 1 38 7 7 LYS HG2 H 1.300 0.020 2 39 7 7 LYS HG3 H 1.232 0.020 2 40 7 7 LYS HD2 H 1.556 0.020 1 41 7 7 LYS HD3 H 1.556 0.020 1 42 7 7 LYS HE2 H 2.880 0.020 1 43 7 7 LYS HE3 H 2.880 0.020 1 44 7 7 LYS C C 175.804 0.3 1 45 7 7 LYS CA C 56.049 0.3 1 46 7 7 LYS CB C 32.406 0.3 1 47 7 7 LYS CG C 24.726 0.3 1 48 7 7 LYS CD C 29.086 0.3 1 49 7 7 LYS CE C 42.246 0.3 1 50 7 7 LYS N N 122.449 0.3 1 51 8 8 ILE H H 8.123 0.020 1 52 8 8 ILE HA H 3.979 0.020 1 53 8 8 ILE HB H 1.602 0.020 1 54 8 8 ILE HG12 H 0.936 0.020 2 55 8 8 ILE HG13 H 1.150 0.020 2 56 8 8 ILE HG2 H 0.521 0.020 1 57 8 8 ILE HD1 H 0.527 0.020 1 58 8 8 ILE C C 175.939 0.3 1 59 8 8 ILE CA C 59.119 0.3 1 60 8 8 ILE CB C 37.762 0.3 1 61 8 8 ILE CG1 C 27.334 0.3 1 62 8 8 ILE CG2 C 17.77 0.3 1 63 8 8 ILE CD1 C 11.06 0.3 1 64 8 8 ILE N N 123.588 0.3 1 65 9 9 LYS H H 8.609 0.020 1 66 9 9 LYS HA H 4.308 0.020 1 67 9 9 LYS HB2 H 1.680 0.020 2 68 9 9 LYS HB3 H 1.547 0.020 2 69 9 9 LYS HG2 H 1.294 0.020 2 70 9 9 LYS HG3 H 1.173 0.020 2 71 9 9 LYS HD2 H 1.554 0.020 1 72 9 9 LYS HD3 H 1.554 0.020 1 73 9 9 LYS HE2 H 2.890 0.020 1 74 9 9 LYS HE3 H 2.890 0.020 1 75 9 9 LYS C C 174.109 0.3 1 76 9 9 LYS CA C 54.621 0.3 1 77 9 9 LYS CB C 32.129 0.3 1 78 9 9 LYS CG C 24.643 0.3 1 79 9 9 LYS CD C 29.206 0.3 1 80 9 9 LYS CE C 42.254 0.3 1 81 9 9 LYS N N 131.052 0.3 1 82 10 10 ALA H H 7.963 0.020 1 83 10 10 ALA HA H 3.608 0.020 1 84 10 10 ALA HB H 1.186 0.020 1 85 10 10 ALA C C 177.617 0.3 1 86 10 10 ALA CA C 52.935 0.3 1 87 10 10 ALA CB C 18.758 0.3 1 88 10 10 ALA N N 128.463 0.3 1 89 11 11 CYS H H 8.121 0.020 1 90 11 11 CYS HA H 4.641 0.020 1 91 11 11 CYS HB2 H 3.004 0.020 2 92 11 11 CYS HB3 H 2.839 0.020 2 93 11 11 CYS C C 171.655 0.3 1 94 11 11 CYS CA C 57.223 0.3 1 95 11 11 CYS CB C 29.972 0.3 1 96 11 11 CYS N N 116.826 0.3 1 97 12 12 VAL H H 8.357 0.020 1 98 12 12 VAL HA H 4.507 0.020 1 99 12 12 VAL HB H 1.997 0.020 1 100 12 12 VAL HG1 H 0.837 0.020 1 101 12 12 VAL HG2 H 0.940 0.020 1 102 12 12 VAL C C 174.842 0.3 1 103 12 12 VAL CA C 62.313 0.3 1 104 12 12 VAL CB C 33.621 0.3 1 105 12 12 VAL CG1 C 22.935 0.3 1 106 12 12 VAL CG2 C 22.592 0.3 1 107 12 12 VAL N N 120.909 0.3 1 108 13 13 GLU H H 8.712 0.020 1 109 13 13 GLU HA H 4.668 0.020 1 110 13 13 GLU HB2 H 1.778 0.020 2 111 13 13 GLU HB3 H 1.965 0.020 2 112 13 13 GLU HG2 H 2.147 0.020 2 113 13 13 GLU HG3 H 2.032 0.020 2 114 13 13 GLU C C 175.091 0.3 1 115 13 13 GLU CA C 54.557 0.3 1 116 13 13 GLU CB C 32.879 0.3 1 117 13 13 GLU CG C 35.943 0.3 1 118 13 13 GLU N N 127.486 0.3 1 119 14 14 GLU H H 8.806 0.020 1 120 14 14 GLU HA H 4.560 0.020 1 121 14 14 GLU HB2 H 2.045 0.020 2 122 14 14 GLU HB3 H 1.902 0.020 2 123 14 14 GLU HG2 H 2.261 0.020 1 124 14 14 GLU HG3 H 2.261 0.020 1 125 14 14 GLU C C 176.987 0.3 1 126 14 14 GLU CA C 56.304 0.3 1 127 14 14 GLU CB C 29.009 0.3 1 128 14 14 GLU CG C 33.851 0.3 1 129 14 14 GLU N N 125.653 0.3 1 130 15 15 VAL H H 8.239 0.020 1 131 15 15 VAL HA H 4.657 0.020 1 132 15 15 VAL HB H 2.289 0.020 1 133 15 15 VAL HG1 H 0.946 0.020 1 134 15 15 VAL HG2 H 0.813 0.020 1 135 15 15 VAL C C 176.858 0.3 1 136 15 15 VAL CA C 60.520 0.3 1 137 15 15 VAL CB C 33.724 0.3 1 138 15 15 VAL CG1 C 22.648 0.3 1 139 15 15 VAL CG2 C 18.950 0.3 1 140 15 15 VAL N N 119.150 0.3 1 141 16 16 THR H H 8.896 0.020 1 142 16 16 THR HA H 4.457 0.020 1 143 16 16 THR HB H 4.466 0.020 1 144 16 16 THR HG2 H 1.117 0.020 1 145 16 16 THR C C 175.060 0.3 1 146 16 16 THR CA C 61.180 0.3 1 147 16 16 THR CB C 68.916 0.3 1 148 16 16 THR CG2 C 22.105 0.3 1 149 16 16 THR N N 111.110 0.3 1 150 17 17 THR H H 7.311 0.020 1 151 17 17 THR HA H 4.316 0.020 1 152 17 17 THR HB H 4.340 0.020 1 153 17 17 THR HG2 H 1.102 0.020 1 154 17 17 THR C C 174.696 0.3 1 155 17 17 THR CA C 59.448 0.3 1 156 17 17 THR CB C 69.854 0.3 1 157 17 17 THR CG2 C 22.450 0.3 1 158 17 17 THR N N 111.860 0.3 1 159 18 18 THR H H 8.365 0.020 1 160 18 18 THR HA H 4.592 0.020 1 161 18 18 THR HB H 4.572 0.020 1 162 18 18 THR HG2 H 1.257 0.020 1 163 18 18 THR C C 177.538 0.3 1 164 18 18 THR CA C 61.044 0.3 1 165 18 18 THR CB C 71.287 0.3 1 166 18 18 THR CG2 C 22.018 0.3 1 167 18 18 THR N N 109.557 0.3 1 168 19 19 LEU H H 9.340 0.020 1 169 19 19 LEU HA H 3.860 0.020 1 170 19 19 LEU HB2 H 1.556 0.020 1 171 19 19 LEU HB3 H 1.556 0.020 1 172 19 19 LEU HG H 1.429 0.020 1 173 19 19 LEU HD1 H 0.971 0.020 1 174 19 19 LEU HD2 H 0.909 0.020 1 175 19 19 LEU C C 177.968 0.3 1 176 19 19 LEU CA C 59.708 0.3 1 177 19 19 LEU CB C 41.327 0.3 1 178 19 19 LEU CG C 27.566 0.3 1 179 19 19 LEU CD1 C 26.330 0.3 1 180 19 19 LEU CD2 C 23.890 0.3 1 181 19 19 LEU N N 125.867 0.3 1 182 20 20 GLU H H 8.662 0.020 1 183 20 20 GLU HA H 3.772 0.020 1 184 20 20 GLU HB2 H 1.927 0.020 2 185 20 20 GLU HB3 H 1.854 0.020 2 186 20 20 GLU HG2 H 2.186 0.020 2 187 20 20 GLU HG3 H 2.137 0.020 2 188 20 20 GLU C C 179.134 0.3 1 189 20 20 GLU CA C 59.977 0.3 1 190 20 20 GLU CB C 29.040 0.3 1 191 20 20 GLU CG C 36.543 0.3 1 192 20 20 GLU N N 115.772 0.3 1 193 21 21 GLU H H 7.486 0.020 1 194 21 21 GLU HA H 3.906 0.020 1 195 21 21 GLU HB2 H 2.073 0.020 2 196 21 21 GLU HB3 H 1.935 0.020 2 197 21 21 GLU HG2 H 2.191 0.020 2 198 21 21 GLU HG3 H 2.146 0.020 2 199 21 21 GLU C C 178.967 0.3 1 200 21 21 GLU CA C 57.969 0.3 1 201 21 21 GLU CB C 30.571 0.3 1 202 21 21 GLU CG C 37.175 0.3 1 203 21 21 GLU N N 116.838 0.3 1 204 22 22 THR H H 8.279 0.020 1 205 22 22 THR HA H 3.833 0.020 1 206 22 22 THR HB H 4.103 0.020 1 207 22 22 THR HG2 H 1.092 0.020 1 208 22 22 THR C C 178.914 0.3 1 209 22 22 THR CA C 65.544 0.3 1 210 22 22 THR CB C 68.893 0.3 1 211 22 22 THR CG2 C 22.721 0.3 1 212 22 22 THR N N 117.363 0.3 1 213 23 23 LYS H H 7.440 0.020 1 214 23 23 LYS HA H 4.473 0.020 1 215 23 23 LYS HB2 H 1.631 0.020 1 216 23 23 LYS HB3 H 1.631 0.020 1 217 23 23 LYS HG2 H 1.603 0.020 1 218 23 23 LYS HG3 H 1.603 0.020 1 219 23 23 LYS HD2 H 1.544 0.020 1 220 23 23 LYS HD3 H 1.544 0.020 1 221 23 23 LYS HE2 H 2.895 0.020 1 222 23 23 LYS HE3 H 2.895 0.020 1 223 23 23 LYS C C 176.593 0.3 1 224 23 23 LYS CA C 57.487 0.3 1 225 23 23 LYS CB C 32.260 0.3 1 226 23 23 LYS CG C 25.892 0.3 1 227 23 23 LYS CD C 30.052 0.3 1 228 23 23 LYS CE C 41.981 0.3 1 229 23 23 LYS N N 120.167 0.3 1 230 24 24 PHE H H 7.308 0.020 1 231 24 24 PHE HA H 4.192 0.020 1 232 24 24 PHE HB2 H 2.977 0.020 2 233 24 24 PHE HB3 H 2.952 0.020 2 234 24 24 PHE C C 177.244 0.3 1 235 24 24 PHE CA C 59.426 0.3 1 236 24 24 PHE CB C 38.232 0.3 1 237 24 24 PHE N N 116.814 0.3 1 238 25 25 LEU H H 7.865 0.020 1 239 25 25 LEU HA H 3.797 0.020 1 240 25 25 LEU HB2 H 1.374 0.020 2 241 25 25 LEU HB3 H 0.701 0.020 2 242 25 25 LEU HG H 0.965 0.020 1 243 25 25 LEU HD1 H 0.139 0.020 2 244 25 25 LEU HD2 H 0.383 0.020 2 245 25 25 LEU C C 177.467 0.3 1 246 25 25 LEU CA C 56.604 0.3 1 247 25 25 LEU CB C 41.946 0.3 1 248 25 25 LEU CG C 26.331 0.3 1 249 25 25 LEU CD1 C 24.305 0.3 1 250 25 25 LEU CD2 C 22.606 0.3 1 251 25 25 LEU N N 120.017 0.3 1 252 26 26 THR H H 6.863 0.020 1 253 26 26 THR HA H 4.173 0.020 1 254 26 26 THR HB H 4.218 0.020 1 255 26 26 THR HG2 H 0.858 0.020 1 256 26 26 THR C C 169.505 0.3 1 257 26 26 THR CA C 60.092 0.3 1 258 26 26 THR CB C 67.169 0.3 1 259 26 26 THR CG2 C 19.171 0.3 1 260 26 26 THR N N 112.121 0.3 1 261 27 27 GLU H H 8.003 0.020 1 262 27 27 GLU HA H 4.239 0.020 1 263 27 27 GLU HB2 H 2.120 0.020 2 264 27 27 GLU HB3 H 1.715 0.020 2 265 27 27 GLU HG2 H 2.203 0.020 2 266 27 27 GLU HG3 H 2.072 0.020 2 267 27 27 GLU C C 175.899 0.3 1 268 27 27 GLU CA C 55.945 0.3 1 269 27 27 GLU CB C 30.909 0.3 1 270 27 27 GLU CG C 37.020 0.3 1 271 27 27 GLU N N 120.939 0.3 1 272 28 28 ASN H H 7.982 0.020 1 273 28 28 ASN HA H 4.994 0.020 1 274 28 28 ASN HB2 H 3.237 0.020 2 275 28 28 ASN HB3 H 2.772 0.020 2 276 28 28 ASN C C 175.131 0.3 1 277 28 28 ASN CA C 53.441 0.3 1 278 28 28 ASN CB C 38.586 0.3 1 279 28 28 ASN N N 118.128 0.3 1 280 29 29 LEU H H 8.218 0.020 1 281 29 29 LEU HA H 5.436 0.020 1 282 29 29 LEU HB2 H 1.734 0.020 2 283 29 29 LEU HB3 H 1.149 0.020 2 284 29 29 LEU HG H 0.777 0.020 1 285 29 29 LEU HD1 H 0.773 0.020 2 286 29 29 LEU HD2 H 0.744 0.020 2 287 29 29 LEU C C 175.793 0.3 1 288 29 29 LEU CA C 53.268 0.3 1 289 29 29 LEU CB C 44.961 0.3 1 290 29 29 LEU CG C 26.454 0.3 1 291 29 29 LEU CD1 C 26.125 0.3 1 292 29 29 LEU CD2 C 24.879 0.3 1 293 29 29 LEU N N 121.433 0.3 1 294 30 30 LEU H H 8.614 0.020 1 295 30 30 LEU HA H 5.090 0.020 1 296 30 30 LEU HB2 H 0.614 0.020 2 297 30 30 LEU HB3 H 1.337 0.020 2 298 30 30 LEU HG H 0.485 0.020 1 299 30 30 LEU HD1 H 0.298 0.020 2 300 30 30 LEU HD2 H 0.307 0.020 2 301 30 30 LEU C C 174.576 0.3 1 302 30 30 LEU CA C 53.209 0.3 1 303 30 30 LEU CB C 41.964 0.3 1 304 30 30 LEU CG C 26.832 0.3 1 305 30 30 LEU CD1 C 23.928 0.3 1 306 30 30 LEU CD2 C 23.703 0.3 1 307 30 30 LEU N N 122.608 0.3 1 308 31 31 LEU H H 9.606 0.020 1 309 31 31 LEU HA H 4.011 0.020 1 310 31 31 LEU HB2 H 1.409 0.020 2 311 31 31 LEU HB3 H 1.258 0.020 2 312 31 31 LEU HG H 0.766 0.020 1 313 31 31 LEU HD1 H 0.751 0.020 2 314 31 31 LEU HD2 H 0.739 0.020 2 315 31 31 LEU C C 173.435 0.3 1 316 31 31 LEU CA C 51.817 0.3 1 317 31 31 LEU CB C 43.586 0.3 1 318 31 31 LEU CG C 27.067 0.3 1 319 31 31 LEU CD1 C 26.218 0.3 1 320 31 31 LEU CD2 C 22.956 0.3 1 321 31 31 LEU N N 128.784 0.3 1 322 32 32 TYR H H 8.444 0.020 1 323 32 32 TYR HA H 5.358 0.020 1 324 32 32 TYR HB2 H 2.763 0.020 2 325 32 32 TYR HB3 H 2.468 0.020 2 326 32 32 TYR C C 174.945 0.3 1 327 32 32 TYR CA C 56.017 0.3 1 328 32 32 TYR CB C 39.984 0.3 1 329 32 32 TYR N N 118.685 0.3 1 330 33 33 ILE H H 8.295 0.020 1 331 33 33 ILE HA H 5.381 0.020 1 332 33 33 ILE HB H 1.621 0.020 1 333 33 33 ILE HG12 H 1.095 0.020 1 334 33 33 ILE HG13 H 1.095 0.020 1 335 33 33 ILE HG2 H 0.54 0.020 1 336 33 33 ILE HD1 H 0.18 0.020 1 337 33 33 ILE C C 175.462 0.3 1 338 33 33 ILE CA C 58.032 0.3 1 339 33 33 ILE CB C 43.411 0.3 1 340 33 33 ILE CG1 C 25.265 0.3 1 341 33 33 ILE CG2 C 19.55 0.3 1 342 33 33 ILE CD1 C 13.64 0.3 1 343 33 33 ILE N N 114.494 0.3 1 344 34 34 ASP H H 7.709 0.020 1 345 34 34 ASP HA H 5.049 0.020 1 346 34 34 ASP HB2 H 3.393 0.020 2 347 34 34 ASP HB3 H 2.842 0.020 2 348 34 34 ASP C C 178.997 0.3 1 349 34 34 ASP CA C 51.573 0.3 1 350 34 34 ASP CB C 42.563 0.3 1 351 34 34 ASP N N 118.649 0.3 1 352 35 35 ILE H H 7.490 0.020 1 353 35 35 ILE HA H 3.811 0.020 1 354 35 35 ILE HB H 2.242 0.020 1 355 35 35 ILE HG12 H 1.246 0.020 2 356 35 35 ILE HG13 H 1.271 0.020 2 357 35 35 ILE HG2 H 0.90 0.020 1 358 35 35 ILE HD1 H 0.81 0.020 1 359 35 35 ILE C C 175.626 0.3 1 360 35 35 ILE CA C 64.823 0.3 1 361 35 35 ILE CB C 38.052 0.3 1 362 35 35 ILE CG1 C 25.600 0.3 1 363 35 35 ILE CG2 C 18.57 0.3 1 364 35 35 ILE CD1 C 14.43 0.3 1 365 35 35 ILE N N 109.882 0.3 1 366 36 36 ASN H H 7.949 0.020 1 367 36 36 ASN HA H 4.918 0.020 1 368 36 36 ASN HB2 H 2.810 0.020 2 369 36 36 ASN HB3 H 2.497 0.020 2 370 36 36 ASN C C 175.620 0.3 1 371 36 36 ASN CA C 53.230 0.3 1 372 36 36 ASN CB C 40.278 0.3 1 373 36 36 ASN N N 115.588 0.3 1 374 37 37 GLY H H 8.525 0.020 1 375 37 37 GLY HA2 H 4.000 0.020 2 376 37 37 GLY HA3 H 3.458 0.020 2 377 37 37 GLY C C 172.406 0.3 1 378 37 37 GLY CA C 46.317 0.3 1 379 37 37 GLY N N 107.601 0.3 1 380 38 38 ASN H H 8.553 0.020 1 381 38 38 ASN HA H 4.330 0.020 1 382 38 38 ASN HB2 H 2.753 0.020 2 383 38 38 ASN HB3 H 2.430 0.020 2 384 38 38 ASN C C 175.976 0.3 1 385 38 38 ASN CA C 53.428 0.3 1 386 38 38 ASN CB C 38.356 0.3 1 387 38 38 ASN N N 117.449 0.3 1 388 39 39 LEU H H 8.717 0.020 1 389 39 39 LEU HA H 4.296 0.020 1 390 39 39 LEU HB2 H 1.499 0.020 2 391 39 39 LEU HB3 H 1.319 0.020 2 392 39 39 LEU HG H 0.784 0.020 1 393 39 39 LEU HD1 H 0.695 0.020 2 394 39 39 LEU HD2 H 0.685 0.020 2 395 39 39 LEU C C 176.509 0.3 1 396 39 39 LEU CA C 55.192 0.3 1 397 39 39 LEU CB C 42.816 0.3 1 398 39 39 LEU CG C 26.554 0.3 1 399 39 39 LEU CD1 C 24.666 0.3 1 400 39 39 LEU CD2 C 24.324 0.3 1 401 39 39 LEU N N 125.610 0.3 1 402 40 40 HIS H H 9.087 0.020 1 403 40 40 HIS HA H 4.367 0.020 1 404 40 40 HIS HB2 H 3.065 0.020 2 405 40 40 HIS HB3 H 3.108 0.020 2 406 40 40 HIS C C 175.035 0.3 1 407 40 40 HIS CA C 57.046 0.3 1 408 40 40 HIS CB C 32.268 0.3 1 409 40 40 HIS N N 129.737 0.3 1 410 41 41 PRO HA H 4.148 0.020 1 411 41 41 PRO HB2 H 1.835 0.020 2 412 41 41 PRO HB3 H 2.245 0.020 2 413 41 41 PRO HG2 H 1.800 0.020 1 414 41 41 PRO HG3 H 1.800 0.020 1 415 41 41 PRO HD2 H 2.093 0.020 1 416 41 41 PRO HD3 H 3.48 0.020 1 417 41 41 PRO C C 179.245 0.3 1 418 41 41 PRO CA C 65.933 0.3 1 419 41 41 PRO CB C 32.440 0.3 1 420 41 41 PRO CG C 27.943 0.3 1 421 41 41 PRO CD C 50.311 0.3 1 422 42 42 ASP H H 11.003 0.020 1 423 42 42 ASP HA H 4.549 0.020 1 424 42 42 ASP HB2 H 3.040 0.020 2 425 42 42 ASP HB3 H 2.680 0.020 2 426 42 42 ASP C C 179.834 0.3 1 427 42 42 ASP CA C 57.437 0.3 1 428 42 42 ASP CB C 40.012 0.3 1 429 42 42 ASP N N 119.800 0.3 1 430 43 43 SER H H 7.565 0.020 1 431 43 43 SER HA H 4.087 0.020 1 432 43 43 SER HB2 H 3.770 0.020 2 433 43 43 SER HB3 H 3.817 0.020 2 434 43 43 SER C C 175.999 0.3 1 435 43 43 SER CA C 60.754 0.3 1 436 43 43 SER CB C 63.930 0.3 1 437 43 43 SER N N 116.478 0.3 1 438 44 44 ALA H H 8.223 0.020 1 439 44 44 ALA HA H 3.962 0.020 1 440 44 44 ALA HB H 1.378 0.020 1 441 44 44 ALA C C 179.494 0.3 1 442 44 44 ALA CA C 54.679 0.3 1 443 44 44 ALA CB C 17.582 0.3 1 444 44 44 ALA N N 121.674 0.3 1 445 45 45 THR H H 7.330 0.020 1 446 45 45 THR HA H 4.135 0.020 1 447 45 45 THR HB H 4.246 0.020 1 448 45 45 THR HG2 H 1.390 0.020 1 449 45 45 THR C C 175.961 0.3 1 450 45 45 THR CA C 64.196 0.3 1 451 45 45 THR CB C 69.575 0.3 1 452 45 45 THR CG2 C 21.633 0.3 1 453 45 45 THR N N 106.911 0.3 1 454 46 46 LEU H H 7.596 0.020 1 455 46 46 LEU HA H 4.282 0.020 1 456 46 46 LEU HB2 H 1.850 0.020 2 457 46 46 LEU HB3 H 1.607 0.020 2 458 46 46 LEU HG H 1.736 0.020 1 459 46 46 LEU HD1 H 0.850 0.020 2 460 46 46 LEU HD2 H 0.696 0.020 2 461 46 46 LEU C C 176.752 0.3 1 462 46 46 LEU CA C 55.919 0.3 1 463 46 46 LEU CB C 42.539 0.3 1 464 46 46 LEU CG C 27.631 0.3 1 465 46 46 LEU CD1 C 26.287 0.3 1 466 46 46 LEU CD2 C 24.031 0.3 1 467 46 46 LEU N N 119.509 0.3 1 468 47 47 VAL H H 6.766 0.020 1 469 47 47 VAL HA H 4.311 0.020 1 470 47 47 VAL HB H 2.326 0.020 1 471 47 47 VAL HG1 H 0.776 0.020 1 472 47 47 VAL HG2 H 0.813 0.020 1 473 47 47 VAL C C 175.266 0.3 1 474 47 47 VAL CA C 60.264 0.3 1 475 47 47 VAL CB C 32.198 0.3 1 476 47 47 VAL CG1 C 23.510 0.3 1 477 47 47 VAL CG2 C 19.464 0.3 1 478 47 47 VAL N N 106.685 0.3 1 479 48 48 SER H H 7.973 0.020 1 480 48 48 SER HA H 4.093 0.020 1 481 48 48 SER HB2 H 3.788 0.020 2 482 48 48 SER HB3 H 3.753 0.020 2 483 48 48 SER C C 175.280 0.3 1 484 48 48 SER CA C 59.870 0.3 1 485 48 48 SER CB C 63.083 0.3 1 486 48 48 SER N N 116.347 0.3 1 487 49 49 ASP H H 8.720 0.020 1 488 49 49 ASP HA H 4.489 0.020 1 489 49 49 ASP HB2 H 2.671 0.020 1 490 49 49 ASP HB3 H 2.671 0.020 1 491 49 49 ASP C C 175.335 0.3 1 492 49 49 ASP CA C 54.428 0.3 1 493 49 49 ASP CB C 40.261 0.3 1 494 49 49 ASP N N 120.274 0.3 1 495 50 50 ILE H H 7.639 0.020 1 496 50 50 ILE HA H 4.090 0.020 1 497 50 50 ILE HB H 1.710 0.020 1 498 50 50 ILE HG12 H 1.412 0.020 2 499 50 50 ILE HG13 H 1.033 0.020 2 500 50 50 ILE HG2 H 0.790 0.020 1 501 50 50 ILE HD1 H 0.852 0.020 1 502 50 50 ILE C C 175.118 0.3 1 503 50 50 ILE CA C 60.543 0.3 1 504 50 50 ILE CB C 39.977 0.3 1 505 50 50 ILE CG1 C 27.756 0.3 1 506 50 50 ILE CG2 C 13.374 0.3 1 507 50 50 ILE CD1 C 17.832 0.3 1 508 50 50 ILE N N 119.894 0.3 1 509 51 51 ASP H H 8.383 0.020 1 510 51 51 ASP HA H 4.541 0.020 1 511 51 51 ASP HB2 H 2.498 0.020 2 512 51 51 ASP HB3 H 2.596 0.020 2 513 51 51 ASP C C 176.897 0.3 1 514 51 51 ASP CA C 54.842 0.3 1 515 51 51 ASP CB C 41.123 0.3 1 516 51 51 ASP N N 124.392 0.3 1 517 52 52 ILE H H 8.315 0.020 1 518 52 52 ILE HA H 4.684 0.020 1 519 52 52 ILE HB H 2.190 0.020 1 520 52 52 ILE HG12 H 1.150 0.020 1 521 52 52 ILE HG13 H 1.150 0.020 1 522 52 52 ILE HG2 H 0.762 0.020 1 523 52 52 ILE HD1 H 0.765 0.020 1 524 52 52 ILE C C 178.578 0.3 1 525 52 52 ILE CA C 60.606 0.3 1 526 52 52 ILE CB C 37.378 0.3 1 527 52 52 ILE CG1 C 26.733 0.3 1 528 52 52 ILE CG2 C 18.55 0.3 1 529 52 52 ILE CD1 C 14.84 0.3 1 530 52 52 ILE N N 118.548 0.3 1 531 53 53 THR H H 8.807 0.020 1 532 53 53 THR HA H 3.726 0.020 1 533 53 53 THR HB H 4.152 0.020 1 534 53 53 THR HG2 H 1.241 0.020 1 535 53 53 THR C C 178.559 0.3 1 536 53 53 THR CA C 67.063 0.3 1 537 53 53 THR CB C 68.672 0.3 1 538 53 53 THR CG2 C 22.030 0.3 1 539 53 53 THR N N 121.172 0.3 1 540 54 54 PHE H H 8.538 0.020 1 541 54 54 PHE HA H 4.220 0.020 1 542 54 54 PHE HB2 H 3.123 0.020 2 543 54 54 PHE HB3 H 2.992 0.020 2 544 54 54 PHE C C 176.041 0.3 1 545 54 54 PHE CA C 59.445 0.3 1 546 54 54 PHE CB C 37.236 0.3 1 547 54 54 PHE N N 118.617 0.3 1 548 55 55 LEU H H 6.890 0.020 1 549 55 55 LEU HA H 3.408 0.020 1 550 55 55 LEU HB2 H 1.570 0.020 2 551 55 55 LEU HB3 H 1.227 0.020 2 552 55 55 LEU HG H 0.597 0.020 1 553 55 55 LEU HD1 H 0.424 0.020 2 554 55 55 LEU HD2 H 0.090 0.020 2 555 55 55 LEU C C 179.392 0.3 1 556 55 55 LEU CA C 57.037 0.3 1 557 55 55 LEU CB C 41.236 0.3 1 558 55 55 LEU CG C 26.821 0.3 1 559 55 55 LEU CD1 C 25.534 0.3 1 560 55 55 LEU CD2 C 24.396 0.3 1 561 55 55 LEU N N 119.865 0.3 1 562 56 56 LYS H H 7.300 0.020 1 563 56 56 LYS HA H 4.228 0.020 1 564 56 56 LYS HB2 H 1.902 0.020 2 565 56 56 LYS HB3 H 1.956 0.020 2 566 56 56 LYS HG2 H 1.418 0.020 1 567 56 56 LYS HG3 H 1.418 0.020 1 568 56 56 LYS HD2 H 1.568 0.020 1 569 56 56 LYS HD3 H 1.568 0.020 1 570 56 56 LYS HE2 H 2.706 0.020 1 571 56 56 LYS HE3 H 2.706 0.020 1 572 56 56 LYS C C 178.276 0.3 1 573 56 56 LYS CA C 57.042 0.3 1 574 56 56 LYS CB C 33.059 0.3 1 575 56 56 LYS CG C 25.884 0.3 1 576 56 56 LYS CD C 29.183 0.3 1 577 56 56 LYS CE C 42.217 0.3 1 578 56 56 LYS N N 115.448 0.3 1 579 57 57 LYS H H 7.426 0.020 1 580 57 57 LYS HA H 3.846 0.020 1 581 57 57 LYS HB2 H 1.806 0.020 2 582 57 57 LYS HB3 H 1.781 0.020 2 583 57 57 LYS HG2 H 1.399 0.020 1 584 57 57 LYS HG3 H 1.399 0.020 1 585 57 57 LYS HD2 H 1.659 0.020 1 586 57 57 LYS HD3 H 1.659 0.020 1 587 57 57 LYS HE2 H 2.956 0.020 1 588 57 57 LYS HE3 H 2.956 0.020 1 589 57 57 LYS C C 176.728 0.3 1 590 57 57 LYS CA C 60.277 0.3 1 591 57 57 LYS CB C 32.619 0.3 1 592 57 57 LYS CG C 24.061 0.3 1 593 57 57 LYS CD C 29.398 0.3 1 594 57 57 LYS CE C 41.939 0.3 1 595 57 57 LYS N N 119.679 0.3 1 596 58 58 ASP H H 6.885 0.020 1 597 58 58 ASP HA H 4.889 0.020 1 598 58 58 ASP HB2 H 2.910 0.020 2 599 58 58 ASP HB3 H 2.467 0.020 2 600 58 58 ASP C C 173.206 0.3 1 601 58 58 ASP CA C 53.350 0.3 1 602 58 58 ASP CB C 41.667 0.3 1 603 58 58 ASP N N 114.588 0.3 1 604 59 59 ALA H H 6.389 0.020 1 605 59 59 ALA HA H 2.658 0.020 1 606 59 59 ALA HB H 0.991 0.020 1 607 59 59 ALA C C 175.470 0.3 1 608 59 59 ALA CA C 50.581 0.3 1 609 59 59 ALA CB C 17.468 0.3 1 610 59 59 ALA N N 121.089 0.3 1 611 60 60 PRO HA H 4.461 0.020 1 612 60 60 PRO HB2 H 2.240 0.020 2 613 60 60 PRO HB3 H 1.980 0.020 2 614 60 60 PRO HG2 H 1.777 0.020 2 615 60 60 PRO HG3 H 1.683 0.020 2 616 60 60 PRO HD2 H 3.260 0.020 2 617 60 60 PRO HD3 H 3.449 0.020 2 618 60 60 PRO C C 174.968 0.3 1 619 60 60 PRO CA C 61.750 0.3 1 620 60 60 PRO CB C 35.068 0.3 1 621 60 60 PRO CG C 24.628 0.3 1 622 60 60 PRO CD C 50.740 0.3 1 623 61 61 TYR H H 9.133 0.020 1 624 61 61 TYR HA H 4.719 0.020 1 625 61 61 TYR HB2 H 3.794 0.020 2 626 61 61 TYR HB3 H 2.302 0.020 2 627 61 61 TYR C C 174.785 0.3 1 628 61 61 TYR CA C 56.775 0.3 1 629 61 61 TYR CB C 44.881 0.3 1 630 61 61 TYR N N 120.567 0.3 1 631 62 62 ILE H H 8.747 0.020 1 632 62 62 ILE HA H 4.482 0.020 1 633 62 62 ILE HB H 1.777 0.020 1 634 62 62 ILE HG12 H 1.110 0.020 2 635 62 62 ILE HG13 H 1.171 0.020 2 636 62 62 ILE HG2 H 0.88 0.020 1 637 62 62 ILE HD1 H 0.77 0.020 1 638 62 62 ILE C C 176.225 0.3 1 639 62 62 ILE CA C 59.405 0.3 1 640 62 62 ILE CB C 40.730 0.3 1 641 62 62 ILE CG1 C 26.455 0.3 1 642 62 62 ILE CG2 C 17.76 0.3 1 643 62 62 ILE CD1 C 13.71 0.3 1 644 62 62 ILE N N 115.174 0.3 1 645 63 63 VAL H H 8.208 0.020 1 646 63 63 VAL HA H 3.176 0.020 1 647 63 63 VAL HB H 1.799 0.020 1 648 63 63 VAL HG1 H 0.767 0.020 1 649 63 63 VAL HG2 H 0.756 0.020 1 650 63 63 VAL C C 177.526 0.3 1 651 63 63 VAL CA C 65.461 0.3 1 652 63 63 VAL CB C 31.233 0.3 1 653 63 63 VAL CG1 C 22.871 0.3 1 654 63 63 VAL CG2 C 22.530 0.3 1 655 63 63 VAL N N 121.492 0.3 1 656 64 64 GLY H H 9.198 0.020 1 657 64 64 GLY HA2 H 4.323 0.020 2 658 64 64 GLY HA3 H 3.431 0.020 2 659 64 64 GLY C C 173.291 0.3 1 660 64 64 GLY CA C 44.696 0.3 1 661 64 64 GLY N N 117.066 0.3 1 662 65 65 ASP H H 8.112 0.020 1 663 65 65 ASP HA H 4.510 0.020 1 664 65 65 ASP HB2 H 2.785 0.020 2 665 65 65 ASP HB3 H 2.344 0.020 2 666 65 65 ASP C C 174.572 0.3 1 667 65 65 ASP CA C 56.201 0.3 1 668 65 65 ASP CB C 41.024 0.3 1 669 65 65 ASP N N 121.364 0.3 1 670 66 66 VAL H H 7.814 0.020 1 671 66 66 VAL HA H 4.943 0.020 1 672 66 66 VAL HB H 1.717 0.020 1 673 66 66 VAL HG1 H 0.764 0.020 1 674 66 66 VAL HG2 H 0.692 0.020 1 675 66 66 VAL C C 176.106 0.3 1 676 66 66 VAL CA C 60.315 0.3 1 677 66 66 VAL CB C 34.801 0.3 1 678 66 66 VAL CG1 C 22.253 0.3 1 679 66 66 VAL CG2 C 21.961 0.3 1 680 66 66 VAL N N 118.615 0.3 1 681 67 67 VAL H H 9.153 0.020 1 682 67 67 VAL HA H 4.485 0.020 1 683 67 67 VAL HB H 1.849 0.020 1 684 67 67 VAL HG1 H 0.691 0.020 1 685 67 67 VAL HG2 H 0.535 0.020 1 686 67 67 VAL C C 174.533 0.3 1 687 67 67 VAL CA C 60.493 0.3 1 688 67 67 VAL CB C 35.140 0.3 1 689 67 67 VAL CG1 C 22.158 0.3 1 690 67 67 VAL CG2 C 20.050 0.3 1 691 67 67 VAL N N 126.184 0.3 1 692 68 68 GLN H H 8.790 0.020 1 693 68 68 GLN HA H 5.311 0.020 1 694 68 68 GLN HB2 H 1.796 0.020 2 695 68 68 GLN HB3 H 1.964 0.020 2 696 68 68 GLN HG2 H 2.304 0.020 2 697 68 68 GLN HG3 H 2.082 0.020 2 698 68 68 GLN C C 174.992 0.3 1 699 68 68 GLN CA C 54.771 0.3 1 700 68 68 GLN CB C 33.965 0.3 1 701 68 68 GLN CG C 35.143 0.3 1 702 68 68 GLN N N 123.253 0.3 1 703 69 69 GLU H H 8.339 0.020 1 704 69 69 GLU HA H 3.933 0.020 1 705 69 69 GLU HB2 H 0.447 0.020 2 706 69 69 GLU HB3 H 0.919 0.020 2 707 69 69 GLU HG2 H 1.510 0.020 2 708 69 69 GLU HG3 H 1.586 0.020 2 709 69 69 GLU C C 175.833 0.3 1 710 69 69 GLU CA C 56.904 0.3 1 711 69 69 GLU CB C 30.586 0.3 1 712 69 69 GLU CG C 36.528 0.3 1 713 69 69 GLU N N 124.103 0.3 1 714 70 70 GLY H H 9.001 0.020 1 715 70 70 GLY HA2 H 3.940 0.020 1 716 70 70 GLY C C 175.881 0.3 1 717 70 70 GLY CA C 46.737 0.3 1 718 70 70 GLY N N 119.074 0.3 1 719 71 71 VAL H H 8.410 0.020 1 720 71 71 VAL HA H 4.340 0.020 1 721 71 71 VAL HB H 2.845 0.020 1 722 71 71 VAL HG1 H 0.810 0.020 1 723 71 71 VAL HG2 H 0.836 0.020 1 724 71 71 VAL C C 175.484 0.3 1 725 71 71 VAL CA C 62.072 0.3 1 726 71 71 VAL CB C 30.160 0.3 1 727 71 71 VAL CG1 C 21.500 0.3 1 728 71 71 VAL CG2 C 18.070 0.3 1 729 71 71 VAL N N 120.006 0.3 1 730 72 72 LEU H H 8.276 0.020 1 731 72 72 LEU HA H 4.792 0.020 1 732 72 72 LEU HB2 H 2.286 0.020 2 733 72 72 LEU HB3 H 1.183 0.020 2 734 72 72 LEU HG H 1.835 0.020 1 735 72 72 LEU HD1 H 0.999 0.020 2 736 72 72 LEU HD2 H 0.884 0.020 1 737 72 72 LEU C C 175.648 0.3 1 738 72 72 LEU CA C 54.734 0.3 1 739 72 72 LEU CB C 43.136 0.3 1 740 72 72 LEU CG C 27.530 0.3 1 741 72 72 LEU CD1 C 26.211 0.3 1 742 72 72 LEU CD2 C 25.236 0.3 1 743 72 72 LEU N N 122.987 0.3 1 744 73 73 THR H H 8.646 0.020 1 745 73 73 THR HA H 4.721 0.020 1 746 73 73 THR HB H 3.859 0.020 1 747 73 73 THR HG2 H 0.903 0.020 1 748 73 73 THR C C 171.565 0.3 1 749 73 73 THR CA C 62.572 0.3 1 750 73 73 THR CB C 70.420 0.3 1 751 73 73 THR CG2 C 21.474 0.3 1 752 73 73 THR N N 121.123 0.3 1 753 74 74 ALA H H 9.611 0.020 1 754 74 74 ALA HA H 5.406 0.020 1 755 74 74 ALA HB H 0.876 0.020 1 756 74 74 ALA C C 174.193 0.3 1 757 74 74 ALA CA C 48.740 0.3 1 758 74 74 ALA CB C 22.947 0.3 1 759 74 74 ALA N N 129.187 0.3 1 760 75 75 VAL H H 8.382 0.020 1 761 75 75 VAL HA H 5.220 0.020 1 762 75 75 VAL HB H 1.525 0.020 1 763 75 75 VAL HG1 H 0.697 0.020 1 764 75 75 VAL HG2 H 0.838 0.020 1 765 75 75 VAL C C 173.222 0.3 1 766 75 75 VAL CA C 57.468 0.3 1 767 75 75 VAL CB C 35.812 0.3 1 768 75 75 VAL CG1 C 21.705 0.3 1 769 75 75 VAL CG2 C 19.959 0.3 1 770 75 75 VAL N N 118.867 0.3 1 771 76 76 VAL H H 8.144 0.020 1 772 76 76 VAL HA H 4.244 0.020 1 773 76 76 VAL HB H 2.055 0.020 1 774 76 76 VAL HG1 H 0.507 0.020 1 775 76 76 VAL HG2 H 0.493 0.020 1 776 76 76 VAL C C 177.207 0.3 1 777 76 76 VAL CA C 60.880 0.3 1 778 76 76 VAL CB C 30.876 0.3 1 779 76 76 VAL CG1 C 22.104 0.3 1 780 76 76 VAL CG2 C 20.791 0.3 1 781 76 76 VAL N N 128.480 0.3 1 782 77 77 ILE H H 8.000 0.020 1 783 77 77 ILE HA H 4.774 0.020 1 784 77 77 ILE HB H 1.546 0.020 1 785 77 77 ILE HG12 H 1.439 0.020 2 786 77 77 ILE HG13 H 1.428 0.020 2 787 77 77 ILE HG2 H 0.76 0.020 1 788 77 77 ILE HD1 H 0.44 0.020 1 789 77 77 ILE C C 172.815 0.3 1 790 77 77 ILE CA C 57.643 0.3 1 791 77 77 ILE CB C 39.282 0.3 1 792 77 77 ILE CG1 C 24.940 0.3 1 793 77 77 ILE CG2 C 19.31 0.3 1 794 77 77 ILE CD1 C 14.99 0.3 1 795 77 77 ILE N N 119.531 0.3 1 796 78 78 PRO HA H 4.764 0.020 1 797 78 78 PRO HB2 H 2.246 0.020 2 798 78 78 PRO HB3 H 2.117 0.020 2 799 78 78 PRO HG2 H 1.985 0.020 2 800 78 78 PRO HG3 H 1.499 0.020 2 801 78 78 PRO HD2 H 3.288 0.020 2 802 78 78 PRO HD3 H 3.379 0.020 2 803 78 78 PRO C C 175.001 0.3 1 804 78 78 PRO CA C 61.644 0.3 1 805 78 78 PRO CB C 33.362 0.3 1 806 78 78 PRO CG C 26.094 0.3 1 807 78 78 PRO CD C 49.658 0.3 1 808 79 79 THR H H 8.560 0.020 1 809 79 79 THR HA H 4.941 0.020 1 810 79 79 THR HB H 4.215 0.020 1 811 79 79 THR HG2 H 1.227 0.020 1 812 79 79 THR C C 176.211 0.3 1 813 79 79 THR CA C 58.540 0.3 1 814 79 79 THR CB C 70.417 0.3 1 815 79 79 THR CG2 C 21.447 0.3 1 816 79 79 THR N N 109.754 0.3 1 817 82 82 ALA H H 7.464 0.020 1 818 82 82 ALA HA H 4.593 0.020 1 819 82 82 ALA HB H 1.309 0.020 1 820 82 82 ALA C C 177.694 0.3 1 821 82 82 ALA CA C 51.028 0.3 1 822 82 82 ALA CB C 18.546 0.3 1 823 82 82 ALA N N 121.673 0.3 1 824 83 83 GLY H H 7.984 0.020 1 825 83 83 GLY HA2 H 4.130 0.020 2 826 83 83 GLY HA3 H 3.628 0.020 2 827 83 83 GLY C C 174.591 0.3 1 828 83 83 GLY CA C 45.337 0.3 1 829 83 83 GLY N N 108.139 0.3 1 830 84 84 GLY H H 8.237 0.020 1 831 84 84 GLY HA2 H 4.180 0.020 2 832 84 84 GLY HA3 H 3.250 0.020 2 833 84 84 GLY C C 173.011 0.3 1 834 84 84 GLY CA C 46.338 0.3 1 835 84 84 GLY N N 107.745 0.3 1 836 85 85 THR H H 7.103 0.020 1 837 85 85 THR HA H 4.949 0.020 1 838 85 85 THR HB H 4.808 0.020 1 839 85 85 THR HG2 H 1.250 0.020 1 840 85 85 THR C C 178.878 0.3 1 841 85 85 THR CA C 58.858 0.3 1 842 85 85 THR CB C 72.991 0.3 1 843 85 85 THR CG2 C 21.312 0.3 1 844 85 85 THR N N 109.734 0.3 1 845 88 88 MET H H 7.867 0.020 1 846 88 88 MET HA H 3.914 0.020 1 847 88 88 MET HB2 H 2.073 0.020 2 848 88 88 MET HB3 H 1.906 0.020 2 849 88 88 MET HG2 H 2.519 0.020 2 850 88 88 MET HG3 H 2.609 0.020 2 851 88 88 MET C C 178.456 0.3 1 852 88 88 MET CA C 58.577 0.3 1 853 88 88 MET CB C 34.481 0.3 1 854 88 88 MET CG C 32.153 0.3 1 855 88 88 MET N N 118.054 0.3 1 856 89 89 LEU H H 7.485 0.020 1 857 89 89 LEU HA H 3.585 0.020 1 858 89 89 LEU HB2 H 1.660 0.020 1 859 89 89 LEU HB3 H 1.660 0.020 1 860 89 89 LEU HG H 1.103 0.020 1 861 89 89 LEU HD1 H 0.302 0.020 1 862 89 89 LEU HD2 H -0.399 0.020 1 863 89 89 LEU C C 176.895 0.3 1 864 89 89 LEU CA C 57.704 0.3 1 865 89 89 LEU CB C 40.696 0.3 1 866 89 89 LEU CG C 26.201 0.3 1 867 89 89 LEU CD1 C 23.546 0.3 1 868 89 89 LEU CD2 C 23.285 0.3 1 869 89 89 LEU N N 120.833 0.3 1 870 90 90 ALA H H 8.147 0.020 1 871 90 90 ALA HA H 3.755 0.020 1 872 90 90 ALA HB H 1.345 0.020 1 873 90 90 ALA C C 179.660 0.3 1 874 90 90 ALA CA C 55.340 0.3 1 875 90 90 ALA CB C 17.697 0.3 1 876 90 90 ALA N N 120.341 0.3 1 877 91 91 LYS H H 8.110 0.020 1 878 91 91 LYS HA H 3.709 0.020 1 879 91 91 LYS HB2 H 1.757 0.020 1 880 91 91 LYS HB3 H 1.757 0.020 1 881 91 91 LYS HG2 H 1.262 0.020 2 882 91 91 LYS HG3 H 1.518 0.020 2 883 91 91 LYS HD2 H 1.545 0.020 1 884 91 91 LYS HD3 H 1.545 0.020 1 885 91 91 LYS HE2 H 2.833 0.020 1 886 91 91 LYS HE3 H 2.833 0.020 1 887 91 91 LYS C C 178.862 0.3 1 888 91 91 LYS CA C 59.605 0.3 1 889 91 91 LYS CB C 32.415 0.3 1 890 91 91 LYS CG C 25.862 0.3 1 891 91 91 LYS CD C 29.622 0.3 1 892 91 91 LYS CE C 42.062 0.3 1 893 91 91 LYS N N 117.180 0.3 1 894 92 92 ALA H H 7.551 0.020 1 895 92 92 ALA HA H 3.969 0.020 1 896 92 92 ALA HB H 1.382 0.020 1 897 92 92 ALA C C 177.944 0.3 1 898 92 92 ALA CA C 54.712 0.3 1 899 92 92 ALA CB C 17.744 0.3 1 900 92 92 ALA N N 119.894 0.3 1 901 93 93 LEU H H 7.606 0.020 1 902 93 93 LEU HA H 3.931 0.020 1 903 93 93 LEU HB2 H 1.672 0.020 2 904 93 93 LEU HB3 H 1.486 0.020 2 905 93 93 LEU HG H 1.520 0.020 1 906 93 93 LEU HD1 H 0.699 0.020 2 907 93 93 LEU HD2 H 0.589 0.020 1 908 93 93 LEU C C 179.876 0.3 1 909 93 93 LEU CA C 54.809 0.3 1 910 93 93 LEU CB C 39.870 0.3 1 911 93 93 LEU CG C 28.969 0.3 1 912 93 93 LEU CD1 C 24.596 0.3 1 913 93 93 LEU CD2 C 22.436 0.3 1 914 93 93 LEU N N 117.171 0.3 1 915 94 94 ARG H H 7.902 0.020 1 916 94 94 ARG HA H 4.099 0.020 1 917 94 94 ARG HB2 H 1.852 0.020 2 918 94 94 ARG HB3 H 1.819 0.020 2 919 94 94 ARG HG2 H 1.679 0.020 2 920 94 94 ARG HG3 H 1.782 0.020 2 921 94 94 ARG HD2 H 3.105 0.020 1 922 94 94 ARG HD3 H 3.105 0.020 1 923 94 94 ARG C C 177.169 0.3 1 924 94 94 ARG CA C 58.471 0.3 1 925 94 94 ARG CB C 30.327 0.3 1 926 94 94 ARG CG C 28.401 0.3 1 927 94 94 ARG CD C 43.694 0.3 1 928 94 94 ARG N N 118.277 0.3 1 929 95 95 LYS H H 7.625 0.020 1 930 95 95 LYS HA H 4.104 0.020 1 931 95 95 LYS HB2 H 1.958 0.020 2 932 95 95 LYS HB3 H 1.882 0.020 2 933 95 95 LYS HG2 H 1.264 0.020 2 934 95 95 LYS HG3 H 1.522 0.020 2 935 95 95 LYS HD2 H 1.560 0.020 1 936 95 95 LYS HD3 H 1.560 0.020 1 937 95 95 LYS HE2 H 2.838 0.020 1 938 95 95 LYS HE3 H 2.838 0.020 1 939 95 95 LYS C C 177.317 0.3 1 940 95 95 LYS CA C 56.497 0.3 1 941 95 95 LYS CB C 32.792 0.3 1 942 95 95 LYS CG C 25.488 0.3 1 943 95 95 LYS CD C 29.128 0.3 1 944 95 95 LYS CE C 42.094 0.3 1 945 95 95 LYS N N 116.778 0.3 1 946 96 96 VAL H H 7.337 0.020 1 947 96 96 VAL HA H 3.684 0.020 1 948 96 96 VAL HB H 2.164 0.020 1 949 96 96 VAL HG1 H 0.871 0.020 1 950 96 96 VAL HG2 H 0.731 0.020 1 951 96 96 VAL C C 174.591 0.3 1 952 96 96 VAL CA C 61.636 0.3 1 953 96 96 VAL CB C 32.162 0.3 1 954 96 96 VAL CG1 C 23.497 0.3 1 955 96 96 VAL CG2 C 21.483 0.3 1 956 96 96 VAL N N 121.914 0.3 1 957 97 97 PRO HA H 4.282 0.020 1 958 97 97 PRO HB2 H 2.305 0.020 2 959 97 97 PRO HB3 H 1.729 0.020 2 960 97 97 PRO HG2 H 2.028 0.020 2 961 97 97 PRO HG3 H 1.915 0.020 2 962 97 97 PRO HD2 H 3.984 0.020 1 963 97 97 PRO HD3 H 3.984 0.020 1 964 97 97 PRO C C 176.900 0.3 1 965 97 97 PRO CA C 63.153 0.3 1 966 97 97 PRO CB C 32.377 0.3 1 967 97 97 PRO CG C 27.777 0.3 1 968 97 97 PRO CD C 51.186 0.3 1 969 98 98 THR H H 8.678 0.020 1 970 98 98 THR HA H 4.088 0.020 1 971 98 98 THR HB H 3.868 0.020 1 972 98 98 THR HG2 H 0.890 0.020 1 973 98 98 THR C C 173.968 0.3 1 974 98 98 THR CA C 63.585 0.3 1 975 98 98 THR CB C 68.861 0.3 1 976 98 98 THR CG2 C 22.222 0.3 1 977 98 98 THR N N 122.804 0.3 1 978 99 99 ASP H H 8.905 0.020 1 979 99 99 ASP HA H 4.098 0.020 1 980 99 99 ASP HB2 H 2.048 0.020 2 981 99 99 ASP HB3 H 1.581 0.020 2 982 99 99 ASP C C 173.575 0.3 1 983 99 99 ASP CA C 53.356 0.3 1 984 99 99 ASP CB C 42.573 0.3 1 985 99 99 ASP N N 130.737 0.3 1 986 100 100 ASN H H 9.723 0.020 1 987 100 100 ASN HA H 5.375 0.020 1 988 100 100 ASN HB2 H 2.233 0.020 2 989 100 100 ASN HB3 H 2.524 0.020 2 990 100 100 ASN C C 174.725 0.3 1 991 100 100 ASN CA C 51.830 0.3 1 992 100 100 ASN CB C 40.541 0.3 1 993 100 100 ASN N N 117.448 0.3 1 994 101 101 TYR H H 9.207 0.020 1 995 101 101 TYR HA H 4.775 0.020 1 996 101 101 TYR HB2 H 2.456 0.020 2 997 101 101 TYR HB3 H 2.760 0.020 2 998 101 101 TYR C C 175.060 0.3 1 999 101 101 TYR CA C 58.266 0.3 1 1000 101 101 TYR CB C 44.222 0.3 1 1001 101 101 TYR N N 118.434 0.3 1 1002 102 102 ILE H H 8.949 0.020 1 1003 102 102 ILE HA H 4.915 0.020 1 1004 102 102 ILE HB H 1.812 0.020 1 1005 102 102 ILE HG12 H 0.759 0.020 2 1006 102 102 ILE HG13 H 1.697 0.020 2 1007 102 102 ILE HG2 H 0.67 0.020 1 1008 102 102 ILE HD1 H 0.82 0.020 1 1009 102 102 ILE C C 175.631 0.3 1 1010 102 102 ILE CA C 61.358 0.3 1 1011 102 102 ILE CB C 37.958 0.3 1 1012 102 102 ILE CG1 C 28.456 0.3 1 1013 102 102 ILE CG2 C 17.80 0.3 1 1014 102 102 ILE CD1 C 14.990 0.3 1 1015 102 102 ILE N N 123.074 0.3 1 1016 103 103 THR H H 9.222 0.020 1 1017 103 103 THR HA H 4.636 0.020 1 1018 103 103 THR HB H 4.240 0.020 1 1019 103 103 THR HG2 H 1.389 0.020 1 1020 103 103 THR C C 171.086 0.3 1 1021 103 103 THR CA C 59.674 0.3 1 1022 103 103 THR CB C 69.679 0.3 1 1023 103 103 THR CG2 C 21.559 0.3 1 1024 103 103 THR N N 121.607 0.3 1 1025 104 104 THR H H 8.895 0.020 1 1026 104 104 THR HA H 4.620 0.020 1 1027 104 104 THR HB H 4.249 0.020 1 1028 104 104 THR HG2 H 0.970 0.020 1 1029 104 104 THR C C 174.045 0.3 1 1030 104 104 THR CA C 59.132 0.3 1 1031 104 104 THR CB C 71.539 0.3 1 1032 104 104 THR CG2 C 22.222 0.3 1 1033 104 104 THR N N 109.390 0.3 1 1034 105 105 TYR H H 9.281 0.020 1 1035 105 105 TYR HA H 4.200 0.020 1 1036 105 105 TYR HB2 H 2.484 0.020 2 1037 105 105 TYR HB3 H 2.385 0.020 2 1038 105 105 TYR C C 175.093 0.3 1 1039 105 105 TYR CA C 58.227 0.3 1 1040 105 105 TYR CB C 36.712 0.3 1 1041 105 105 TYR N N 120.376 0.3 1 1042 106 106 PRO HA H 2.974 0.020 1 1043 106 106 PRO HB2 H 1.314 0.020 2 1044 106 106 PRO HB3 H 0.933 0.020 2 1045 106 106 PRO HG2 H 1.500 0.020 1 1046 106 106 PRO HG3 H 1.500 0.020 1 1047 106 106 PRO HD2 H 3.411 0.020 1 1048 106 106 PRO HD3 H 3.411 0.020 1 1049 106 106 PRO C C 177.148 0.3 1 1050 106 106 PRO CA C 62.451 0.3 1 1051 106 106 PRO CB C 31.313 0.3 1 1052 106 106 PRO CG C 26.596 0.3 1 1053 106 106 PRO CD C 50.751 0.3 1 1054 107 107 GLY H H 7.752 0.020 1 1055 107 107 GLY HA2 H 3.628 0.020 2 1056 107 107 GLY HA3 H 3.031 0.020 2 1057 107 107 GLY C C 172.952 0.3 1 1058 107 107 GLY CA C 46.314 0.3 1 1059 107 107 GLY N N 105.130 0.3 1 1060 108 108 GLN H H 6.656 0.020 1 1061 108 108 GLN HA H 4.317 0.020 1 1062 108 108 GLN HB2 H 1.873 0.020 2 1063 108 108 GLN HB3 H 2.033 0.020 2 1064 108 108 GLN HG2 H 2.258 0.020 1 1065 108 108 GLN HG3 H 2.258 0.020 1 1066 108 108 GLN C C 176.298 0.3 1 1067 108 108 GLN CA C 53.786 0.3 1 1068 108 108 GLN CB C 29.449 0.3 1 1069 108 108 GLN CG C 34.002 0.3 1 1070 108 108 GLN N N 114.089 0.3 1 1071 109 109 GLY H H 8.547 0.020 1 1072 109 109 GLY HA2 H 4.178 0.020 1 1073 109 109 GLY HA3 H 4.178 0.020 1 1074 109 109 GLY C C 177.324 0.3 1 1075 109 109 GLY CA C 46.534 0.3 1 1076 109 109 GLY N N 108.367 0.3 1 1077 112 112 GLY H H 7.729 0.020 1 1078 112 112 GLY HA2 H 3.630 0.020 1 1079 112 112 GLY HA3 H 3.630 0.020 1 1080 112 112 GLY C C 174.726 0.3 1 1081 112 112 GLY CA C 46.509 0.3 1 1082 112 112 GLY N N 101.174 0.3 1 1083 113 113 TYR H H 8.330 0.020 1 1084 113 113 TYR HA H 4.451 0.020 1 1085 113 113 TYR HB2 H 2.654 0.020 1 1086 113 113 TYR HB3 H 2.654 0.020 1 1087 113 113 TYR C C 175.900 0.3 1 1088 113 113 TYR CA C 58.285 0.3 1 1089 113 113 TYR CB C 36.586 0.3 1 1090 113 113 TYR N N 119.733 0.3 1 1091 114 114 THR H H 9.029 0.020 1 1092 114 114 THR HA H 4.664 0.020 1 1093 114 114 THR HB H 4.674 0.020 1 1094 114 114 THR HG2 H 1.136 0.020 1 1095 114 114 THR C C 176.914 0.3 1 1096 114 114 THR CA C 60.515 0.3 1 1097 114 114 THR CB C 71.078 0.3 1 1098 114 114 THR CG2 C 21.744 0.3 1 1099 114 114 THR N N 112.852 0.3 1 1100 115 115 VAL H H 8.723 0.020 1 1101 115 115 VAL HA H 3.072 0.020 1 1102 115 115 VAL HB H 1.725 0.020 1 1103 115 115 VAL HG1 H 0.726 0.020 1 1104 115 115 VAL HG2 H 0.341 0.020 1 1105 115 115 VAL C C 177.311 0.3 1 1106 115 115 VAL CA C 67.053 0.3 1 1107 115 115 VAL CB C 31.208 0.3 1 1108 115 115 VAL CG1 C 23.373 0.3 1 1109 115 115 VAL CG2 C 20.882 0.3 1 1110 115 115 VAL N N 123.237 0.3 1 1111 116 116 GLU H H 8.156 0.020 1 1112 116 116 GLU HA H 3.715 0.020 1 1113 116 116 GLU HB2 H 1.929 0.020 2 1114 116 116 GLU HB3 H 1.840 0.020 2 1115 116 116 GLU HG2 H 2.253 0.020 1 1116 116 116 GLU HG3 H 2.253 0.020 1 1117 116 116 GLU C C 179.981 0.3 1 1118 116 116 GLU CA C 59.842 0.3 1 1119 116 116 GLU CB C 29.162 0.3 1 1120 116 116 GLU CG C 36.517 0.3 1 1121 116 116 GLU N N 118.384 0.3 1 1122 117 117 GLU H H 7.932 0.020 1 1123 117 117 GLU HA H 3.748 0.020 1 1124 117 117 GLU HB2 H 2.381 0.020 2 1125 117 117 GLU HB3 H 1.654 0.020 2 1126 117 117 GLU HG2 H 2.223 0.020 2 1127 117 117 GLU HG3 H 2.331 0.020 2 1128 117 117 GLU C C 178.714 0.3 1 1129 117 117 GLU CA C 59.431 0.3 1 1130 117 117 GLU CB C 29.879 0.3 1 1131 117 117 GLU CG C 37.741 0.3 1 1132 117 117 GLU N N 120.241 0.3 1 1133 118 118 ALA H H 7.973 0.020 1 1134 118 118 ALA HA H 3.543 0.020 1 1135 118 118 ALA HB H 1.246 0.020 1 1136 118 118 ALA C C 179.040 0.3 1 1137 118 118 ALA CA C 55.006 0.3 1 1138 118 118 ALA CB C 19.779 0.3 1 1139 118 118 ALA N N 121.340 0.3 1 1140 119 119 LYS H H 8.720 0.020 1 1141 119 119 LYS HA H 3.559 0.020 1 1142 119 119 LYS HB2 H 1.637 0.020 1 1143 119 119 LYS HB3 H 1.637 0.020 1 1144 119 119 LYS HG2 H 1.257 0.020 1 1145 119 119 LYS HG3 H 1.257 0.020 1 1146 119 119 LYS HD2 H 1.430 0.020 1 1147 119 119 LYS HD3 H 1.430 0.020 1 1148 119 119 LYS HE2 H 2.575 0.020 1 1149 119 119 LYS HE3 H 2.575 0.020 1 1150 119 119 LYS C C 178.372 0.3 1 1151 119 119 LYS CA C 60.909 0.3 1 1152 119 119 LYS CB C 32.966 0.3 1 1153 119 119 LYS CG C 26.503 0.3 1 1154 119 119 LYS CD C 30.031 0.3 1 1155 119 119 LYS CE C 41.791 0.3 1 1156 119 119 LYS N N 118.274 0.3 1 1157 120 120 THR H H 7.805 0.020 1 1158 120 120 THR HA H 3.642 0.020 1 1159 120 120 THR HB H 4.223 0.020 1 1160 120 120 THR HG2 H 1.079 0.020 1 1161 120 120 THR C C 176.442 0.3 1 1162 120 120 THR CA C 66.877 0.3 1 1163 120 120 THR CB C 68.731 0.3 1 1164 120 120 THR CG2 C 21.584 0.3 1 1165 120 120 THR N N 114.324 0.3 1 1166 121 121 VAL H H 7.494 0.020 1 1167 121 121 VAL HA H 3.507 0.020 1 1168 121 121 VAL HB H 1.932 0.020 1 1169 121 121 VAL HG1 H 0.620 0.020 1 1170 121 121 VAL HG2 H 0.765 0.020 1 1171 121 121 VAL C C 178.451 0.3 1 1172 121 121 VAL CA C 66.373 0.3 1 1173 121 121 VAL CB C 30.966 0.3 1 1174 121 121 VAL CG1 C 22.174 0.3 1 1175 121 121 VAL CG2 C 21.918 0.3 1 1176 121 121 VAL N N 117.679 0.3 1 1177 122 122 LEU H H 8.023 0.020 1 1178 122 122 LEU HA H 3.779 0.020 1 1179 122 122 LEU HB2 H 1.633 0.020 2 1180 122 122 LEU HB3 H 1.030 0.020 2 1181 122 122 LEU HG H 0.368 0.020 1 1182 122 122 LEU HD1 H 0.367 0.020 2 1183 122 122 LEU HD2 H -0.325 0.020 1 1184 122 122 LEU C C 179.874 0.3 1 1185 122 122 LEU CA C 58.101 0.3 1 1186 122 122 LEU CB C 41.105 0.3 1 1187 122 122 LEU CG C 27.076 0.3 1 1188 122 122 LEU CD1 C 25.536 0.3 1 1189 122 122 LEU CD2 C 20.232 0.3 1 1190 122 122 LEU N N 119.319 0.3 1 1191 123 123 LYS H H 8.024 0.020 1 1192 123 123 LYS HA H 4.028 0.020 1 1193 123 123 LYS HB2 H 1.841 0.020 1 1194 123 123 LYS HB3 H 1.841 0.020 1 1195 123 123 LYS HG2 H 1.349 0.020 1 1196 123 123 LYS HG3 H 1.349 0.020 1 1197 123 123 LYS HD2 H 1.442 0.020 1 1198 123 123 LYS HD3 H 1.442 0.020 1 1199 123 123 LYS HE2 H 2.882 0.020 1 1200 123 123 LYS HE3 H 2.882 0.020 1 1201 123 123 LYS C C 177.831 0.3 1 1202 123 123 LYS CA C 58.463 0.3 1 1203 123 123 LYS CB C 32.415 0.3 1 1204 123 123 LYS CG C 24.751 0.3 1 1205 123 123 LYS CD C 26.353 0.3 1 1206 123 123 LYS CE C 42.195 0.3 1 1207 123 123 LYS N N 116.812 0.3 1 1208 124 124 LYS H H 7.291 0.020 1 1209 124 124 LYS HA H 4.105 0.020 1 1210 124 124 LYS HB2 H 1.646 0.020 1 1211 124 124 LYS HB3 H 1.646 0.020 1 1212 124 124 LYS HG2 H 1.306 0.020 1 1213 124 124 LYS HG3 H 1.306 0.020 1 1214 124 124 LYS HD2 H 1.557 0.020 1 1215 124 124 LYS HD3 H 1.557 0.020 1 1216 124 124 LYS HE2 H 2.882 0.020 1 1217 124 124 LYS HE3 H 2.882 0.020 1 1218 124 124 LYS C C 177.244 0.3 1 1219 124 124 LYS CA C 56.563 0.3 1 1220 124 124 LYS CB C 32.636 0.3 1 1221 124 124 LYS CG C 24.965 0.3 1 1222 124 124 LYS CD C 29.088 0.3 1 1223 124 124 LYS CE C 42.200 0.3 1 1224 124 124 LYS N N 116.707 0.3 1 1225 125 125 CYS H H 7.614 0.020 1 1226 125 125 CYS HA H 4.619 0.020 1 1227 125 125 CYS HB2 H 3.537 0.020 2 1228 125 125 CYS HB3 H 3.135 0.020 2 1229 125 125 CYS C C 174.168 0.3 1 1230 125 125 CYS CA C 59.191 0.3 1 1231 125 125 CYS CB C 29.050 0.3 1 1232 125 125 CYS N N 117.266 0.3 1 1233 126 126 LYS H H 8.558 0.020 1 1234 126 126 LYS HA H 4.111 0.020 1 1235 126 126 LYS HB2 H 1.741 0.020 2 1236 126 126 LYS HB3 H 1.650 0.020 2 1237 126 126 LYS HG2 H 1.248 0.020 2 1238 126 126 LYS HG3 H 1.300 0.020 2 1239 126 126 LYS HD2 H 1.563 0.020 1 1240 126 126 LYS HD3 H 1.563 0.020 1 1241 126 126 LYS HE2 H 2.791 0.020 1 1242 126 126 LYS HE3 H 2.791 0.020 1 1243 126 126 LYS C C 175.521 0.3 1 1244 126 126 LYS CA C 56.365 0.3 1 1245 126 126 LYS CB C 32.747 0.3 1 1246 126 126 LYS CG C 24.871 0.3 1 1247 126 126 LYS CD C 29.131 0.3 1 1248 126 126 LYS CE C 42.208 0.3 1 1249 126 126 LYS N N 118.241 0.3 1 1250 127 127 SER H H 6.499 0.020 1 1251 127 127 SER HA H 4.192 0.020 1 1252 127 127 SER HB2 H 3.407 0.020 2 1253 127 127 SER HB3 H 2.857 0.020 2 1254 127 127 SER C C 170.797 0.3 1 1255 127 127 SER CA C 60.316 0.3 1 1256 127 127 SER CB C 65.950 0.3 1 1257 127 127 SER N N 114.130 0.3 1 1258 128 128 ALA H H 7.663 0.020 1 1259 128 128 ALA HA H 4.691 0.020 1 1260 128 128 ALA HB H 1.264 0.020 1 1261 128 128 ALA C C 174.377 0.3 1 1262 128 128 ALA CA C 51.210 0.3 1 1263 128 128 ALA CB C 20.160 0.3 1 1264 128 128 ALA N N 124.641 0.3 1 1265 129 129 PHE H H 8.245 0.020 1 1266 129 129 PHE HA H 5.082 0.020 1 1267 129 129 PHE HB2 H 2.799 0.020 2 1268 129 129 PHE HB3 H 2.489 0.020 2 1269 129 129 PHE C C 173.369 0.3 1 1270 129 129 PHE CA C 56.111 0.3 1 1271 129 129 PHE CB C 41.520 0.3 1 1272 129 129 PHE N N 119.660 0.3 1 1273 130 130 TYR H H 9.021 0.020 1 1274 130 130 TYR HA H 5.042 0.020 1 1275 130 130 TYR HB2 H 2.607 0.020 2 1276 130 130 TYR HB3 H 2.668 0.020 2 1277 130 130 TYR C C 174.539 0.3 1 1278 130 130 TYR CA C 56.621 0.3 1 1279 130 130 TYR CB C 38.140 0.3 1 1280 130 130 TYR N N 124.548 0.3 1 1281 131 131 ILE H H 8.989 0.020 1 1282 131 131 ILE HA H 4.092 0.020 1 1283 131 131 ILE HB H 1.470 0.020 1 1284 131 131 ILE HG12 H 0.574 0.020 2 1285 131 131 ILE HG13 H 0.857 0.020 2 1286 131 131 ILE HG2 H -0.141 0.020 1 1287 131 131 ILE HD1 H -0.097 0.020 1 1288 131 131 ILE C C 176.575 0.3 1 1289 131 131 ILE CA C 58.306 0.3 1 1290 131 131 ILE CB C 37.831 0.3 1 1291 131 131 ILE CG1 C 25.713 0.3 1 1292 131 131 ILE CG2 C 16.611 0.3 1 1293 131 131 ILE CD1 C 11.110 0.3 1 1294 131 131 ILE N N 122.756 0.3 1 1295 132 132 LEU H H 8.716 0.020 1 1296 132 132 LEU HA H 4.670 0.020 1 1297 132 132 LEU HB2 H 1.664 0.020 2 1298 132 132 LEU HB3 H 1.469 0.020 2 1299 132 132 LEU HG H 1.621 0.020 1 1300 132 132 LEU HD1 H 0.795 0.020 2 1301 132 132 LEU HD2 H 0.755 0.020 1 1302 132 132 LEU C C 174.193 0.3 1 1303 132 132 LEU CA C 52.475 0.3 1 1304 132 132 LEU CB C 41.416 0.3 1 1305 132 132 LEU CG C 27.006 0.3 1 1306 132 132 LEU CD1 C 24.971 0.3 1 1307 132 132 LEU CD2 C 23.677 0.3 1 1308 132 132 LEU N N 131.430 0.3 1 1309 133 133 PRO HA H 4.342 0.020 1 1310 133 133 PRO HB2 H 2.262 0.020 2 1311 133 133 PRO HB3 H 1.791 0.020 2 1312 133 133 PRO HG2 H 1.915 0.020 1 1313 133 133 PRO HG3 H 1.915 0.020 1 1314 133 133 PRO HD2 H 3.479 0.020 2 1315 133 133 PRO HD3 H 3.856 0.020 2 1316 133 133 PRO C C 177.043 0.3 1 1317 133 133 PRO CA C 63.056 0.3 1 1318 133 133 PRO CB C 32.565 0.3 1 1319 133 133 PRO CG C 27.659 0.3 1 1320 133 133 PRO CD C 50.974 0.3 1 1321 134 134 SER H H 8.232 0.020 1 1322 134 134 SER HA H 4.292 0.020 1 1323 134 134 SER HB2 H 4.041 0.020 2 1324 134 134 SER HB3 H 3.672 0.020 2 1325 134 134 SER C C 174.569 0.3 1 1326 134 134 SER CA C 59.326 0.3 1 1327 134 134 SER CB C 64.915 0.3 1 1328 134 134 SER N N 116.476 0.3 1 1329 135 135 ILE H H 8.617 0.020 1 1330 135 135 ILE HA H 4.008 0.020 1 1331 135 135 ILE HB H 1.808 0.020 1 1332 135 135 ILE HG12 H 1.215 0.020 2 1333 135 135 ILE HG13 H 1.479 0.020 2 1334 135 135 ILE HG2 H 0.860 0.020 1 1335 135 135 ILE HD1 H 0.774 0.020 1 1336 135 135 ILE C C 176.463 0.3 1 1337 135 135 ILE CA C 62.081 0.3 1 1338 135 135 ILE CB C 38.668 0.3 1 1339 135 135 ILE CG1 C 27.513 0.3 1 1340 135 135 ILE CG2 C 17.977 0.3 1 1341 135 135 ILE CD1 C 13.487 0.3 1 1342 135 135 ILE N N 122.939 0.3 1 1343 136 136 ILE H H 8.254 0.020 1 1344 136 136 ILE HA H 4.146 0.020 1 1345 136 136 ILE HB H 1.760 0.020 1 1346 136 136 ILE HG12 H 1.422 0.020 2 1347 136 136 ILE HG13 H 1.138 0.020 2 1348 136 136 ILE HG2 H 0.825 0.020 1 1349 136 136 ILE HD1 H 0.788 0.020 1 1350 136 136 ILE C C 176.045 0.3 1 1351 136 136 ILE CA C 60.762 0.3 1 1352 136 136 ILE CB C 38.887 0.3 1 1353 136 136 ILE CG1 C 27.429 0.3 1 1354 136 136 ILE CG2 C 17.664 0.3 1 1355 136 136 ILE CD1 C 12.800 0.3 1 1356 136 136 ILE N N 123.953 0.3 1 1357 137 137 SER H H 8.507 0.020 1 1358 137 137 SER HA H 4.483 0.020 1 1359 137 137 SER HB2 H 3.770 0.020 2 1360 137 137 SER HB3 H 3.714 0.020 2 1361 137 137 SER C C 174.222 0.3 1 1362 137 137 SER CA C 57.823 0.3 1 1363 137 137 SER CB C 64.048 0.3 1 1364 137 137 SER N N 121.204 0.3 1 1365 138 138 ASN H H 8.647 0.020 1 1366 138 138 ASN HA H 4.697 0.020 1 1367 138 138 ASN HB2 H 2.694 0.020 2 1368 138 138 ASN HB3 H 2.779 0.020 2 1369 138 138 ASN C C 174.996 0.3 1 1370 138 138 ASN CA C 53.059 0.3 1 1371 138 138 ASN CB C 38.778 0.3 1 1372 138 138 ASN N N 122.217 0.3 1 1373 139 139 GLU H H 8.394 0.020 1 1374 139 139 GLU HA H 4.179 0.020 1 1375 139 139 GLU HB2 H 1.942 0.020 2 1376 139 139 GLU HB3 H 1.816 0.020 2 1377 139 139 GLU HG2 H 2.160 0.020 2 1378 139 139 GLU HG3 H 2.113 0.020 2 1379 139 139 GLU C C 176.197 0.3 1 1380 139 139 GLU CA C 56.547 0.3 1 1381 139 139 GLU CB C 30.322 0.3 1 1382 139 139 GLU CG C 36.077 0.3 1 1383 139 139 GLU N N 121.446 0.3 1 1384 140 140 LYS H H 8.347 0.020 1 1385 140 140 LYS HA H 4.214 0.020 1 1386 140 140 LYS HB2 H 1.653 0.020 2 1387 140 140 LYS HB3 H 1.732 0.020 2 1388 140 140 LYS HG2 H 1.301 0.020 1 1389 140 140 LYS HG3 H 1.301 0.020 1 1390 140 140 LYS HD2 H 1.561 0.020 1 1391 140 140 LYS HD3 H 1.561 0.020 1 1392 140 140 LYS HE2 H 2.881 0.020 1 1393 140 140 LYS HE3 H 2.881 0.020 1 1394 140 140 LYS C C 176.114 0.3 1 1395 140 140 LYS CA C 56.326 0.3 1 1396 140 140 LYS CB C 33.111 0.3 1 1397 140 140 LYS CG C 24.561 0.3 1 1398 140 140 LYS CD C 28.916 0.3 1 1399 140 140 LYS CE C 41.981 0.3 1 1400 140 140 LYS N N 122.312 0.3 1 1401 141 141 GLN H H 8.486 0.020 1 1402 141 141 GLN HA H 4.249 0.020 1 1403 141 141 GLN HB2 H 2.027 0.020 2 1404 141 141 GLN HB3 H 1.870 0.020 2 1405 141 141 GLN C C 174.917 0.3 1 1406 141 141 GLN CA C 55.783 0.3 1 1407 141 141 GLN CB C 29.550 0.3 1 1408 141 141 GLN N N 123.311 0.3 1 1409 142 142 GLU H H 8.052 0.020 1 1410 142 142 GLU HA H 4.025 0.020 1 1411 142 142 GLU HB2 H 1.937 0.020 2 1412 142 142 GLU HB3 H 1.777 0.020 2 1413 142 142 GLU HG2 H 2.069 0.020 1 1414 142 142 GLU HG3 H 2.069 0.020 1 1415 142 142 GLU C C 180.934 0.3 1 1416 142 142 GLU CA C 57.910 0.3 1 1417 142 142 GLU CB C 31.132 0.3 1 1418 142 142 GLU CG C 36.480 0.3 1 1419 142 142 GLU N N 127.799 0.3 1 stop_ save_