data_7019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the protein nsp3a from SARS-CoV ; _BMRB_accession_number 7019 _BMRB_flat_file_name bmr7019.str _Entry_type original _Submission_date 2006-03-10 _Accession_date 2006-03-13 _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 Serrano Pedro . . 2 Almeida Marcius S. . 3 Johnson Margaret A. . 4 Saikatendu Kumar . . 5 Subramanian Vanita . . 6 Joseph Jeremiah . . 7 Stevens Raymond C. . 8 Kuhn Peter . . 9 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 641 "13C chemical shifts" 496 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-14 original author . stop_ _Original_release_date 2007-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the protein nsp3a from SARS-CoV' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16799860 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Almeida Marcius S. . 3 Johnson Margaret A. . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 45 _Page_last 45 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name nsp3a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nsp3a $SARS-Cov_nsp3a stop_ _System_molecular_weight 12640 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SARS-Cov_nsp3a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsp3a _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; APIKGVTFGEDTVWEVQGYK NVRITFELDERVDKVLNEKC SVYTVESGTEVTEFACVVAE AVVKTLQPVSDLLTNMGIDL DEWSVATFYLFDDAGEENFS SRMYCSFYPPDE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 ILE 4 LYS 5 GLY 6 VAL 7 THR 8 PHE 9 GLY 10 GLU 11 ASP 12 THR 13 VAL 14 TRP 15 GLU 16 VAL 17 GLN 18 GLY 19 TYR 20 LYS 21 ASN 22 VAL 23 ARG 24 ILE 25 THR 26 PHE 27 GLU 28 LEU 29 ASP 30 GLU 31 ARG 32 VAL 33 ASP 34 LYS 35 VAL 36 LEU 37 ASN 38 GLU 39 LYS 40 CYS 41 SER 42 VAL 43 TYR 44 THR 45 VAL 46 GLU 47 SER 48 GLY 49 THR 50 GLU 51 VAL 52 THR 53 GLU 54 PHE 55 ALA 56 CYS 57 VAL 58 VAL 59 ALA 60 GLU 61 ALA 62 VAL 63 VAL 64 LYS 65 THR 66 LEU 67 GLN 68 PRO 69 VAL 70 SER 71 ASP 72 LEU 73 LEU 74 THR 75 ASN 76 MET 77 GLY 78 ILE 79 ASP 80 LEU 81 ASP 82 GLU 83 TRP 84 SER 85 VAL 86 ALA 87 THR 88 PHE 89 TYR 90 LEU 91 PHE 92 ASP 93 ASP 94 ALA 95 GLY 96 GLU 97 GLU 98 ASN 99 PHE 100 SER 101 SER 102 ARG 103 MET 104 TYR 105 CYS 106 SER 107 PHE 108 TYR 109 PRO 110 PRO 111 ASP 112 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 PDB 2GRI "Nmr Structure Of The Sars-Cov Non-Structural Protein Nsp3a" 100.00 112 100.00 100.00 7.23e-75 PDB 2IDY "Nmr Structure Of The Sars-Cov Non-Structural Protein Nsp3a" 100.00 112 100.00 100.00 7.23e-75 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 100.00 7073 100.00 100.00 1.71e-67 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 100.00 4382 100.00 100.00 8.35e-68 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 100.00 7073 100.00 100.00 1.71e-67 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 100.00 4382 100.00 100.00 8.35e-68 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 100.00 7073 100.00 100.00 1.71e-67 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 100.00 4382 100.00 100.00 8.67e-68 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 100.00 7073 100.00 100.00 1.71e-67 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 100.00 7073 100.00 100.00 1.71e-67 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 100.00 4382 100.00 100.00 8.84e-68 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 100.00 7073 100.00 100.00 1.71e-67 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 100.00 7073 100.00 100.00 1.71e-67 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 100.00 4382 100.00 100.00 8.35e-68 REF NP_828862 "nsp3-pp1a/pp1ab [SARS coronavirus]" 100.00 1922 100.00 100.00 2.75e-68 SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4382 100.00 100.00 8.35e-68 SP P0C6X7 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 100.00 7073 100.00 100.00 1.71e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $SARS-Cov_nsp3a SARS-CoV 227859 Viruses . Coronavirus SARS coronavirus 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 $SARS-Cov_nsp3a 'recombinant technology' . . . . . 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 $SARS-Cov_nsp3a . mM 1 2.5 '[U-13C; U-15N]' 'sodium phosphate' 50 mM . . . NaCl 150 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_H-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N H-HSQC' _Sample_label $sample_1 save_ save_13C_H-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C H-HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CACBCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CACBCONH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N H-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name nsp3a _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 ALA HA H 4.493 0.020 1 2 1 1 ALA HB H 1.265 0.020 1 3 1 1 ALA CA C 47.625 0.400 1 4 1 1 ALA CB C 15.337 0.400 1 5 2 2 PRO HA H 4.340 0.020 1 6 2 2 PRO HB2 H 1.763 0.020 2 7 2 2 PRO HB3 H 2.141 0.020 2 8 2 2 PRO HG2 H 1.911 0.020 1 9 2 2 PRO HG3 H 1.911 0.020 1 10 2 2 PRO HD2 H 3.544 0.020 2 11 2 2 PRO HD3 H 3.694 0.020 2 12 2 2 PRO C C 173.452 0.400 1 13 2 2 PRO CA C 59.957 0.400 1 14 2 2 PRO CB C 29.201 0.400 1 15 2 2 PRO CG C 24.626 0.400 1 16 2 2 PRO CD C 47.530 0.400 1 17 3 3 ILE H H 8.140 0.020 1 18 3 3 ILE HA H 4.032 0.020 1 19 3 3 ILE HB H 1.740 0.020 1 20 3 3 ILE HG12 H 1.081 0.020 2 21 3 3 ILE HG13 H 1.407 0.020 2 22 3 3 ILE HG2 H 0.815 0.020 1 23 3 3 ILE HD1 H 0.764 0.020 1 24 3 3 ILE C C 173.177 0.400 1 25 3 3 ILE CA C 58.215 0.400 1 26 3 3 ILE CB C 36.150 0.400 1 27 3 3 ILE CG1 C 24.497 0.400 1 28 3 3 ILE CG2 C 14.795 0.400 1 29 3 3 ILE CD1 C 10.266 0.400 1 30 4 4 LYS H H 8.441 0.020 1 31 4 4 LYS HA H 4.206 0.020 1 32 4 4 LYS HB2 H 1.664 0.020 2 33 4 4 LYS HB3 H 1.719 0.020 2 34 4 4 LYS HG2 H 1.307 0.020 2 35 4 4 LYS HG3 H 1.345 0.020 2 36 4 4 LYS HD2 H 1.566 0.020 1 37 4 4 LYS HD3 H 1.566 0.020 1 38 4 4 LYS HE2 H 2.871 0.020 1 39 4 4 LYS HE3 H 2.871 0.020 1 40 4 4 LYS C C 172.300 0.400 1 41 4 4 LYS CA C 53.633 0.400 1 42 4 4 LYS CB C 30.349 0.400 1 43 4 4 LYS CG C 21.914 0.400 1 44 4 4 LYS CD C 26.316 0.400 1 45 4 4 LYS CE C 39.277 0.400 1 46 4 4 LYS N N 125.772 0.400 1 47 5 5 GLY H H 8.379 0.020 1 48 5 5 GLY HA2 H 3.864 0.020 1 49 5 5 GLY HA3 H 3.864 0.020 1 50 5 5 GLY C C 171.032 0.400 1 51 5 5 GLY CA C 42.462 0.400 1 52 5 5 GLY N N 110.616 0.400 1 53 6 6 VAL H H 7.865 0.020 1 54 6 6 VAL HA H 4.134 0.020 1 55 6 6 VAL HB H 1.918 0.020 1 56 6 6 VAL HG1 H 0.773 0.020 2 57 6 6 VAL HG2 H 0.773 0.020 2 58 6 6 VAL C C 170.715 0.400 1 59 6 6 VAL CA C 59.281 0.400 1 60 6 6 VAL CB C 30.186 0.400 1 61 6 6 VAL CG1 C 17.905 0.400 1 62 6 6 VAL CG2 C 17.906 0.400 1 63 6 6 VAL N N 119.174 0.400 1 64 7 7 THR H H 8.173 0.020 1 65 7 7 THR HA H 4.269 0.020 1 66 7 7 THR HB H 4.015 0.020 1 67 7 7 THR HG2 H 1.033 0.020 1 68 7 7 THR C C 173.156 0.400 1 69 7 7 THR CA C 58.638 0.400 1 70 7 7 THR CB C 67.127 0.400 1 71 7 7 THR CG2 C 18.226 0.400 1 72 7 7 THR N N 118.047 0.400 1 73 8 8 PHE H H 8.284 0.020 1 74 8 8 PHE HA H 4.550 0.020 1 75 8 8 PHE HB2 H 3.056 0.020 2 76 8 8 PHE HB3 H 2.910 0.020 2 77 8 8 PHE HD1 H 7.134 0.020 1 78 8 8 PHE HD2 H 7.134 0.020 1 79 8 8 PHE HE1 H 7.207 0.020 1 80 8 8 PHE HE2 H 7.207 0.020 1 81 8 8 PHE C C 173.346 0.400 1 82 8 8 PHE CA C 54.923 0.400 1 83 8 8 PHE CB C 36.951 0.400 1 84 8 8 PHE CD1 C 128.946 0.400 1 85 8 8 PHE CD2 C 128.946 0.400 1 86 8 8 PHE CE1 C 128.808 0.400 1 87 8 8 PHE CE2 C 128.808 0.400 1 88 8 8 PHE N N 122.841 0.400 1 89 9 9 GLY H H 8.271 0.020 1 90 9 9 GLY HA2 H 3.860 0.020 2 91 9 9 GLY HA3 H 3.774 0.020 2 92 9 9 GLY C C 171.412 0.400 1 93 9 9 GLY CA C 42.468 0.400 1 94 9 9 GLY N N 110.909 0.400 1 95 10 10 GLU H H 8.243 0.020 1 96 10 10 GLU HA H 4.201 0.020 1 97 10 10 GLU HB2 H 1.830 0.020 2 98 10 10 GLU HB3 H 1.972 0.020 2 99 10 10 GLU HG2 H 2.152 0.020 1 100 10 10 GLU HG3 H 2.152 0.020 1 101 10 10 GLU C C 173.505 0.400 1 102 10 10 GLU CA C 53.763 0.400 1 103 10 10 GLU CB C 27.565 0.400 1 104 10 10 GLU CG C 33.429 0.400 1 105 10 10 GLU N N 120.283 0.400 1 106 11 11 ASP H H 8.370 0.020 1 107 11 11 ASP HA H 4.533 0.020 1 108 11 11 ASP HB2 H 2.623 0.020 2 109 11 11 ASP HB3 H 2.543 0.020 2 110 11 11 ASP C C 173.727 0.400 1 111 11 11 ASP CA C 51.546 0.400 1 112 11 11 ASP CB C 38.225 0.400 1 113 11 11 ASP N N 120.593 0.400 1 114 12 12 THR H H 7.926 0.020 1 115 12 12 THR HA H 4.144 0.020 1 116 12 12 THR HB H 4.008 0.020 1 117 12 12 THR HG2 H 0.961 0.020 1 118 12 12 THR C C 171.835 0.400 1 119 12 12 THR CA C 59.369 0.400 1 120 12 12 THR CB C 67.013 0.400 1 121 12 12 THR CG2 C 18.741 0.400 1 122 12 12 THR N N 114.447 0.400 1 123 13 13 VAL H H 7.964 0.020 1 124 13 13 VAL HA H 3.936 0.020 1 125 13 13 VAL HB H 1.915 0.020 1 126 13 13 VAL HG1 H 0.725 0.020 2 127 13 13 VAL HG2 H 0.781 0.020 2 128 13 13 VAL C C 173.251 0.400 1 129 13 13 VAL CA C 59.859 0.400 1 130 13 13 VAL CB C 29.535 0.400 1 131 13 13 VAL CG1 C 18.070 0.400 1 132 13 13 VAL CG2 C 18.070 0.400 1 133 13 13 VAL N N 122.239 0.400 1 134 14 14 TRP H H 8.072 0.020 1 135 14 14 TRP HA H 4.556 0.020 1 136 14 14 TRP HB2 H 3.118 0.020 2 137 14 14 TRP HB3 H 3.184 0.020 2 138 14 14 TRP HD1 H 7.148 0.020 1 139 14 14 TRP HE1 H 9.962 0.020 1 140 14 14 TRP HE3 H 7.442 0.020 1 141 14 14 TRP HZ2 H 7.237 0.020 1 142 14 14 TRP HZ3 H 6.825 0.020 1 143 14 14 TRP HH2 H 6.825 0.020 1 144 14 14 TRP C C 173.325 0.400 1 145 14 14 TRP CA C 54.324 0.400 1 146 14 14 TRP CB C 26.787 0.400 1 147 14 14 TRP CD1 C 124.236 0.400 1 148 14 14 TRP CE3 C 118.207 0.400 1 149 14 14 TRP CZ2 C 111.751 0.400 1 150 14 14 TRP CZ3 C 118.926 0.400 1 151 14 14 TRP CH2 C 121.423 0.400 1 152 14 14 TRP N N 124.293 0.400 1 153 14 14 TRP NE1 N 129.093 0.400 1 154 15 15 GLU H H 7.984 0.020 1 155 15 15 GLU HA H 4.176 0.020 1 156 15 15 GLU HB2 H 1.636 0.020 2 157 15 15 GLU HB3 H 1.772 0.020 2 158 15 15 GLU HG2 H 1.892 0.020 1 159 15 15 GLU HG3 H 1.892 0.020 1 160 15 15 GLU C C 173.653 0.400 1 161 15 15 GLU CA C 53.751 0.400 1 162 15 15 GLU CB C 27.617 0.400 1 163 15 15 GLU CG C 33.302 0.400 1 164 15 15 GLU N N 121.530 0.400 1 165 16 16 VAL H H 8.006 0.020 1 166 16 16 VAL HA H 3.928 0.020 1 167 16 16 VAL HB H 1.900 0.020 1 168 16 16 VAL HG1 H 0.787 0.020 2 169 16 16 VAL HG2 H 0.725 0.020 2 170 16 16 VAL C C 173.473 0.400 1 171 16 16 VAL CA C 59.867 0.400 1 172 16 16 VAL CB C 29.995 0.400 1 173 16 16 VAL CG1 C 18.127 0.400 1 174 16 16 VAL CG2 C 18.338 0.400 1 175 16 16 VAL N N 120.706 0.400 1 176 17 17 GLN H H 8.356 0.020 1 177 17 17 GLN HA H 4.088 0.020 1 178 17 17 GLN HB2 H 1.982 0.020 2 179 17 17 GLN HB3 H 1.883 0.020 2 180 17 17 GLN HG2 H 2.221 0.020 1 181 17 17 GLN HG3 H 2.221 0.020 1 182 17 17 GLN HE21 H 7.322 0.020 2 183 17 17 GLN HE22 H 6.728 0.020 2 184 17 17 GLN C C 173.526 0.400 1 185 17 17 GLN CA C 53.694 0.400 1 186 17 17 GLN CB C 26.069 0.400 1 187 17 17 GLN CG C 31.112 0.400 1 188 17 17 GLN N N 122.258 0.400 1 189 17 17 GLN NE2 N 111.930 0.400 1 190 18 18 GLY H H 8.212 0.020 1 191 18 18 GLY HA2 H 3.859 0.020 2 192 18 18 GLY HA3 H 3.646 0.020 2 193 18 18 GLY C C 170.725 0.400 1 194 18 18 GLY CA C 42.583 0.400 1 195 18 18 GLY N N 108.684 0.400 1 196 19 19 TYR H H 7.632 0.020 1 197 19 19 TYR HA H 4.798 0.020 1 198 19 19 TYR HB2 H 2.636 0.020 2 199 19 19 TYR HB3 H 2.563 0.020 2 200 19 19 TYR HD1 H 6.734 0.020 1 201 19 19 TYR HD2 H 6.734 0.020 1 202 19 19 TYR HE1 H 6.675 0.020 1 203 19 19 TYR HE2 H 6.675 0.020 1 204 19 19 TYR C C 171.761 0.400 1 205 19 19 TYR CA C 53.986 0.400 1 206 19 19 TYR CB C 37.813 0.400 1 207 19 19 TYR CD1 C 130.408 0.400 1 208 19 19 TYR CD2 C 130.408 0.400 1 209 19 19 TYR CE1 C 115.469 0.400 1 210 19 19 TYR CE2 C 115.470 0.400 1 211 19 19 TYR N N 118.112 0.400 1 212 20 20 LYS H H 8.666 0.020 1 213 20 20 LYS HA H 4.286 0.020 1 214 20 20 LYS HB2 H 1.157 0.020 2 215 20 20 LYS HB3 H 1.025 0.020 2 216 20 20 LYS HG2 H 0.851 0.020 2 217 20 20 LYS HG3 H 0.757 0.020 2 218 20 20 LYS HD2 H 0.998 0.020 2 219 20 20 LYS HD3 H 0.855 0.020 2 220 20 20 LYS HE2 H 2.351 0.020 2 221 20 20 LYS HE3 H 2.421 0.020 2 222 20 20 LYS C C 171.951 0.400 1 223 20 20 LYS CA C 51.811 0.400 1 224 20 20 LYS CB C 32.038 0.400 1 225 20 20 LYS CG C 21.502 0.400 1 226 20 20 LYS CD C 26.073 0.400 1 227 20 20 LYS CE C 38.927 0.400 1 228 20 20 LYS N N 120.123 0.400 1 229 21 21 ASN H H 8.422 0.020 1 230 21 21 ASN HA H 5.273 0.020 1 231 21 21 ASN HB2 H 2.579 0.020 1 232 21 21 ASN HB3 H 2.579 0.020 1 233 21 21 ASN HD21 H 7.320 0.020 2 234 21 21 ASN HD22 H 6.588 0.020 2 235 21 21 ASN C C 171.581 0.400 1 236 21 21 ASN CA C 50.065 0.400 1 237 21 21 ASN CB C 36.940 0.400 1 238 21 21 ASN N N 122.647 0.400 1 239 21 21 ASN ND2 N 111.855 0.400 1 240 22 22 VAL H H 8.794 0.020 1 241 22 22 VAL HA H 4.425 0.020 1 242 22 22 VAL HB H 1.743 0.020 1 243 22 22 VAL HG1 H 0.642 0.020 2 244 22 22 VAL HG2 H 0.850 0.020 2 245 22 22 VAL C C 171.233 0.400 1 246 22 22 VAL CA C 58.388 0.400 1 247 22 22 VAL CB C 33.525 0.400 1 248 22 22 VAL CG1 C 17.776 0.400 1 249 22 22 VAL CG2 C 18.793 0.400 1 250 22 22 VAL N N 123.085 0.400 1 251 23 23 ARG H H 7.994 0.020 1 252 23 23 ARG HA H 5.436 0.020 1 253 23 23 ARG HB2 H 1.621 0.020 2 254 23 23 ARG HB3 H 1.724 0.020 2 255 23 23 ARG HG2 H 1.430 0.020 2 256 23 23 ARG HG3 H 1.532 0.020 2 257 23 23 ARG HD2 H 3.075 0.020 2 258 23 23 ARG HD3 H 3.037 0.020 2 259 23 23 ARG HE H 7.206 0.020 1 260 23 23 ARG C C 172.789 0.400 1 261 23 23 ARG CA C 51.103 0.400 1 262 23 23 ARG CB C 29.577 0.400 1 263 23 23 ARG CG C 25.334 0.400 1 264 23 23 ARG CD C 40.698 0.400 1 265 23 23 ARG N N 125.526 0.400 1 266 23 23 ARG NE N 85.038 0.400 1 267 24 24 ILE H H 9.521 0.020 1 268 24 24 ILE HA H 4.289 0.020 1 269 24 24 ILE HB H 1.416 0.020 1 270 24 24 ILE HG12 H 1.199 0.020 2 271 24 24 ILE HG13 H 1.057 0.020 2 272 24 24 ILE HG2 H -0.618 0.020 1 273 24 24 ILE HD1 H 0.393 0.020 1 274 24 24 ILE C C 171.134 0.400 1 275 24 24 ILE CA C 55.563 0.400 1 276 24 24 ILE CB C 36.629 0.400 1 277 24 24 ILE CG1 C 25.480 0.400 1 278 24 24 ILE CG2 C 14.343 0.400 1 279 24 24 ILE CD1 C 10.431 0.400 1 280 24 24 ILE N N 127.912 0.400 1 281 25 25 THR H H 8.318 0.020 1 282 25 25 THR HA H 4.218 0.020 1 283 25 25 THR HB H 3.550 0.020 1 284 25 25 THR HG2 H 1.171 0.020 1 285 25 25 THR C C 170.725 0.400 1 286 25 25 THR CA C 59.020 0.400 1 287 25 25 THR CB C 66.957 0.400 1 288 25 25 THR CG2 C 18.827 0.400 1 289 25 25 THR N N 122.929 0.400 1 290 26 26 PHE H H 9.853 0.020 1 291 26 26 PHE HA H 3.907 0.020 1 292 26 26 PHE HB2 H 2.740 0.020 1 293 26 26 PHE HB3 H 2.740 0.020 1 294 26 26 PHE HD1 H 6.986 0.020 1 295 26 26 PHE HD2 H 6.986 0.020 1 296 26 26 PHE C C 173.685 0.400 1 297 26 26 PHE CA C 58.344 0.400 1 298 26 26 PHE CB C 36.812 0.400 1 299 26 26 PHE CD1 C 128.670 0.400 1 300 26 26 PHE CD2 C 128.667 0.400 1 301 26 26 PHE N N 128.261 0.400 1 302 27 27 GLU H H 8.645 0.020 1 303 27 27 GLU HA H 4.727 0.020 1 304 27 27 GLU HB2 H 2.002 0.020 2 305 27 27 GLU HB3 H 1.829 0.020 2 306 27 27 GLU HG2 H 2.180 0.020 1 307 27 27 GLU HG3 H 2.180 0.020 1 308 27 27 GLU C C 172.839 0.400 1 309 27 27 GLU CA C 51.743 0.400 1 310 27 27 GLU CB C 26.183 0.400 1 311 27 27 GLU CG C 32.155 0.400 1 312 27 27 GLU N N 125.407 0.400 1 313 28 28 LEU H H 9.699 0.020 1 314 28 28 LEU HA H 3.993 0.020 1 315 28 28 LEU HB2 H 0.663 0.020 1 316 28 28 LEU HB3 H 0.663 0.020 1 317 28 28 LEU HG H 0.426 0.020 1 318 28 28 LEU HD1 H -0.739 0.020 2 319 28 28 LEU HD2 H -0.739 0.020 2 320 28 28 LEU C C 174.604 0.400 1 321 28 28 LEU CA C 53.123 0.400 1 322 28 28 LEU CB C 40.185 0.400 1 323 28 28 LEU CG C 23.999 0.400 1 324 28 28 LEU CD1 C 17.225 0.400 1 325 28 28 LEU CD2 C 17.216 0.400 1 326 28 28 LEU N N 124.443 0.400 1 327 29 29 ASP H H 8.863 0.020 1 328 29 29 ASP HA H 4.559 0.020 1 329 29 29 ASP HB2 H 3.007 0.020 2 330 29 29 ASP HB3 H 2.757 0.020 2 331 29 29 ASP C C 173.209 0.400 1 332 29 29 ASP CA C 52.301 0.400 1 333 29 29 ASP CB C 41.743 0.400 1 334 29 29 ASP N N 117.935 0.400 1 335 30 30 GLU H H 9.402 0.020 1 336 30 30 GLU HA H 4.200 0.020 1 337 30 30 GLU HB2 H 2.122 0.020 2 338 30 30 GLU HB3 H 2.158 0.020 2 339 30 30 GLU HG2 H 2.378 0.020 2 340 30 30 GLU HG3 H 2.315 0.020 2 341 30 30 GLU C C 174.530 0.400 1 342 30 30 GLU CA C 56.511 0.400 1 343 30 30 GLU CB C 26.633 0.400 1 344 30 30 GLU CG C 33.092 0.400 1 345 30 30 GLU N N 129.798 0.400 1 346 31 31 ARG H H 9.321 0.020 1 347 31 31 ARG HA H 4.145 0.020 1 348 31 31 ARG HB2 H 1.812 0.020 1 349 31 31 ARG HB3 H 1.812 0.020 1 350 31 31 ARG HG2 H 1.885 0.020 1 351 31 31 ARG HG3 H 1.885 0.020 1 352 31 31 ARG HD2 H 3.349 0.020 2 353 31 31 ARG HD3 H 3.072 0.020 2 354 31 31 ARG HE H 8.535 0.020 1 355 31 31 ARG C C 174.963 0.400 1 356 31 31 ARG CA C 56.090 0.400 1 357 31 31 ARG CB C 27.611 0.400 1 358 31 31 ARG CG C 24.587 0.400 1 359 31 31 ARG CD C 40.569 0.400 1 360 31 31 ARG N N 119.437 0.400 1 361 31 31 ARG NE N 84.185 0.400 1 362 32 32 VAL H H 8.003 0.020 1 363 32 32 VAL HA H 4.601 0.020 1 364 32 32 VAL HB H 2.219 0.020 1 365 32 32 VAL HG1 H 0.964 0.020 2 366 32 32 VAL HG2 H 0.682 0.020 2 367 32 32 VAL C C 174.012 0.400 1 368 32 32 VAL CA C 58.035 0.400 1 369 32 32 VAL CB C 32.026 0.400 1 370 32 32 VAL CG1 C 17.099 0.400 1 371 32 32 VAL CG2 C 19.298 0.400 1 372 32 32 VAL N N 106.750 0.400 1 373 33 33 ASP H H 8.229 0.020 1 374 33 33 ASP HA H 4.199 0.020 1 375 33 33 ASP HB2 H 2.353 0.020 2 376 33 33 ASP HB3 H 2.722 0.020 2 377 33 33 ASP C C 174.541 0.400 1 378 33 33 ASP CA C 56.463 0.400 1 379 33 33 ASP CB C 38.507 0.400 1 380 33 33 ASP N N 124.397 0.400 1 381 34 34 LYS H H 8.532 0.020 1 382 34 34 LYS HA H 4.043 0.020 1 383 34 34 LYS HB2 H 1.815 0.020 2 384 34 34 LYS HB3 H 1.742 0.020 2 385 34 34 LYS HG2 H 1.387 0.020 2 386 34 34 LYS HG3 H 1.541 0.020 2 387 34 34 LYS HD2 H 1.652 0.020 1 388 34 34 LYS HD3 H 1.652 0.020 1 389 34 34 LYS HE2 H 2.966 0.020 1 390 34 34 LYS HE3 H 2.966 0.020 1 391 34 34 LYS C C 176.855 0.400 1 392 34 34 LYS CA C 57.322 0.400 1 393 34 34 LYS CB C 29.552 0.400 1 394 34 34 LYS CG C 22.650 0.400 1 395 34 34 LYS CD C 26.650 0.400 1 396 34 34 LYS CE C 39.369 0.400 1 397 34 34 LYS N N 115.383 0.400 1 398 35 35 VAL H H 7.277 0.020 1 399 35 35 VAL HA H 3.739 0.020 1 400 35 35 VAL HB H 2.095 0.020 1 401 35 35 VAL HG1 H 0.928 0.020 2 402 35 35 VAL HG2 H 0.766 0.020 2 403 35 35 VAL C C 175.164 0.400 1 404 35 35 VAL CA C 62.617 0.400 1 405 35 35 VAL CB C 29.152 0.400 1 406 35 35 VAL CG1 C 19.239 0.400 1 407 35 35 VAL CG2 C 18.061 0.400 1 408 35 35 VAL N N 118.817 0.400 1 409 36 36 LEU H H 7.296 0.020 1 410 36 36 LEU HA H 3.926 0.020 1 411 36 36 LEU HB2 H 1.382 0.020 1 412 36 36 LEU HB3 H 1.382 0.020 1 413 36 36 LEU HG H 0.549 0.020 1 414 36 36 LEU HD1 H -0.113 0.020 2 415 36 36 LEU HD2 H -0.113 0.020 2 416 36 36 LEU C C 176.242 0.400 1 417 36 36 LEU CA C 54.078 0.400 1 418 36 36 LEU CB C 37.719 0.400 1 419 36 36 LEU CG C 24.441 0.400 1 420 36 36 LEU N N 119.644 0.400 1 421 37 37 ASN H H 8.949 0.020 1 422 37 37 ASN HA H 4.738 0.020 1 423 37 37 ASN HB2 H 2.944 0.020 1 424 37 37 ASN HB3 H 2.944 0.020 1 425 37 37 ASN HD21 H 7.325 0.020 2 426 37 37 ASN HD22 H 6.808 0.020 2 427 37 37 ASN C C 175.460 0.400 1 428 37 37 ASN CA C 52.584 0.400 1 429 37 37 ASN CB C 35.306 0.400 1 430 37 37 ASN N N 116.423 0.400 1 431 37 37 ASN ND2 N 107.356 0.400 1 432 38 38 GLU H H 7.577 0.020 1 433 38 38 GLU HA H 4.308 0.020 1 434 38 38 GLU HB2 H 2.107 0.020 1 435 38 38 GLU HB3 H 2.107 0.020 1 436 38 38 GLU HG2 H 2.384 0.020 2 437 38 38 GLU HG3 H 2.173 0.020 2 438 38 38 GLU C C 176.115 0.400 1 439 38 38 GLU CA C 55.402 0.400 1 440 38 38 GLU CB C 28.024 0.400 1 441 38 38 GLU CG C 33.439 0.400 1 442 38 38 GLU N N 117.949 0.400 1 443 39 39 LYS H H 8.322 0.020 1 444 39 39 LYS HA H 4.425 0.020 1 445 39 39 LYS HB2 H 1.788 0.020 1 446 39 39 LYS HB3 H 1.788 0.020 1 447 39 39 LYS HG2 H 1.453 0.020 1 448 39 39 LYS HG3 H 1.453 0.020 1 449 39 39 LYS HD2 H 1.567 0.020 1 450 39 39 LYS HD3 H 1.567 0.020 1 451 39 39 LYS HE2 H 2.872 0.020 1 452 39 39 LYS HE3 H 2.872 0.020 1 453 39 39 LYS C C 175.154 0.400 1 454 39 39 LYS CA C 55.085 0.400 1 455 39 39 LYS CB C 32.603 0.400 1 456 39 39 LYS CG C 22.826 0.400 1 457 39 39 LYS CD C 26.142 0.400 1 458 39 39 LYS CE C 39.561 0.400 1 459 39 39 LYS N N 115.814 0.400 1 460 40 40 CYS H H 8.973 0.020 1 461 40 40 CYS HA H 5.112 0.020 1 462 40 40 CYS HB2 H 3.052 0.020 2 463 40 40 CYS HB3 H 2.455 0.020 2 464 40 40 CYS C C 171.455 0.400 1 465 40 40 CYS CA C 52.337 0.400 1 466 40 40 CYS CB C 25.100 0.400 1 467 40 40 CYS N N 117.525 0.400 1 468 41 41 SER H H 8.382 0.020 1 469 41 41 SER HA H 4.954 0.020 1 470 41 41 SER HB2 H 4.157 0.020 2 471 41 41 SER HB3 H 4.788 0.020 2 472 41 41 SER C C 171.381 0.400 1 473 41 41 SER CA C 55.623 0.400 1 474 41 41 SER CB C 63.561 0.400 1 475 41 41 SER N N 113.914 0.400 1 476 42 42 VAL H H 7.328 0.020 1 477 42 42 VAL HA H 4.817 0.020 1 478 42 42 VAL HB H 1.719 0.020 1 479 42 42 VAL HG1 H 0.838 0.020 2 480 42 42 VAL HG2 H 0.756 0.020 2 481 42 42 VAL C C 172.438 0.400 1 482 42 42 VAL CA C 59.561 0.400 1 483 42 42 VAL CB C 30.519 0.400 1 484 42 42 VAL CG1 C 18.417 0.400 1 485 42 42 VAL CG2 C 18.482 0.400 1 486 42 42 VAL N N 120.615 0.400 1 487 43 43 TYR H H 8.794 0.020 1 488 43 43 TYR HA H 4.590 0.020 1 489 43 43 TYR HB2 H 3.031 0.020 2 490 43 43 TYR HB3 H 2.542 0.020 2 491 43 43 TYR HD1 H 7.032 0.020 1 492 43 43 TYR HD2 H 7.032 0.020 1 493 43 43 TYR HE1 H 6.586 0.020 1 494 43 43 TYR HE2 H 6.586 0.020 1 495 43 43 TYR C C 172.025 0.400 1 496 43 43 TYR CA C 54.417 0.400 1 497 43 43 TYR CB C 41.021 0.400 1 498 43 43 TYR CD1 C 130.535 0.400 1 499 43 43 TYR CD2 C 130.535 0.400 1 500 43 43 TYR CE1 C 116.128 0.400 1 501 43 43 TYR CE2 C 116.123 0.400 1 502 43 43 TYR N N 124.557 0.400 1 503 44 44 THR H H 8.708 0.020 1 504 44 44 THR HA H 4.915 0.020 1 505 44 44 THR HB H 3.731 0.020 1 506 44 44 THR HG2 H 0.915 0.020 1 507 44 44 THR C C 171.412 0.400 1 508 44 44 THR CA C 58.752 0.400 1 509 44 44 THR CB C 67.217 0.400 1 510 44 44 THR CG2 C 19.330 0.400 1 511 44 44 THR N N 117.730 0.400 1 512 45 45 VAL H H 8.924 0.020 1 513 45 45 VAL HA H 4.127 0.020 1 514 45 45 VAL HB H 1.259 0.020 1 515 45 45 VAL HG1 H 0.154 0.020 2 516 45 45 VAL HG2 H -0.070 0.020 2 517 45 45 VAL C C 172.427 0.400 1 518 45 45 VAL CA C 57.708 0.400 1 519 45 45 VAL CB C 31.241 0.400 1 520 45 45 VAL CG1 C 17.824 0.400 1 521 45 45 VAL CG2 C 17.491 0.400 1 522 45 45 VAL N N 125.889 0.400 1 523 46 46 GLU H H 8.769 0.020 1 524 46 46 GLU HA H 3.983 0.020 1 525 46 46 GLU HB2 H 1.852 0.020 2 526 46 46 GLU HB3 H 1.730 0.020 2 527 46 46 GLU HG2 H 2.104 0.020 1 528 46 46 GLU HG3 H 2.104 0.020 1 529 46 46 GLU C C 174.752 0.400 1 530 46 46 GLU CA C 53.565 0.400 1 531 46 46 GLU CB C 27.689 0.400 1 532 46 46 GLU CG C 33.724 0.400 1 533 46 46 GLU N N 126.952 0.400 1 534 47 47 SER H H 8.165 0.020 1 535 47 47 SER HA H 3.660 0.020 1 536 47 47 SER HB2 H 3.545 0.020 1 537 47 47 SER HB3 H 3.545 0.020 1 538 47 47 SER C C 172.068 0.400 1 539 47 47 SER CA C 57.534 0.400 1 540 47 47 SER CB C 59.939 0.400 1 541 47 47 SER N N 119.671 0.400 1 542 48 48 GLY H H 8.484 0.020 1 543 48 48 GLY HA2 H 3.633 0.020 2 544 48 48 GLY HA3 H 4.062 0.020 2 545 48 48 GLY C C 171.740 0.400 1 546 48 48 GLY CA C 42.310 0.400 1 547 48 48 GLY N N 112.610 0.400 1 548 49 49 THR H H 7.305 0.020 1 549 49 49 THR HA H 4.155 0.020 1 550 49 49 THR HB H 3.755 0.020 1 551 49 49 THR HG2 H 1.333 0.020 1 552 49 49 THR C C 171.296 0.400 1 553 49 49 THR CA C 60.445 0.400 1 554 49 49 THR CB C 66.945 0.400 1 555 49 49 THR CG2 C 18.909 0.400 1 556 49 49 THR N N 117.503 0.400 1 557 50 50 GLU H H 8.994 0.020 1 558 50 50 GLU HA H 4.656 0.020 1 559 50 50 GLU HB2 H 2.317 0.020 2 560 50 50 GLU HB3 H 1.833 0.020 2 561 50 50 GLU HG2 H 2.433 0.020 2 562 50 50 GLU HG3 H 2.333 0.020 2 563 50 50 GLU C C 175.862 0.400 1 564 50 50 GLU CA C 52.713 0.400 1 565 50 50 GLU CB C 28.062 0.400 1 566 50 50 GLU CG C 33.228 0.400 1 567 50 50 GLU N N 125.625 0.400 1 568 51 51 VAL H H 9.137 0.020 1 569 51 51 VAL HA H 3.318 0.020 1 570 51 51 VAL HB H 1.749 0.020 1 571 51 51 VAL HG1 H 0.639 0.020 2 572 51 51 VAL HG2 H 0.092 0.020 2 573 51 51 VAL C C 174.773 0.400 1 574 51 51 VAL CA C 64.712 0.400 1 575 51 51 VAL CB C 28.310 0.400 1 576 51 51 VAL CG1 C 19.706 0.400 1 577 51 51 VAL CG2 C 19.279 0.400 1 578 51 51 VAL N N 125.282 0.400 1 579 52 52 THR H H 8.120 0.020 1 580 52 52 THR HA H 3.915 0.020 1 581 52 52 THR HB H 4.142 0.020 1 582 52 52 THR HG2 H 1.265 0.020 1 583 52 52 THR C C 174.562 0.400 1 584 52 52 THR CA C 62.321 0.400 1 585 52 52 THR CB C 65.453 0.400 1 586 52 52 THR CG2 C 19.694 0.400 1 587 52 52 THR N N 109.134 0.400 1 588 53 53 GLU H H 6.833 0.020 1 589 53 53 GLU HA H 4.237 0.020 1 590 53 53 GLU HB2 H 2.113 0.020 2 591 53 53 GLU HB3 H 2.319 0.020 2 592 53 53 GLU HG2 H 2.295 0.020 1 593 53 53 GLU HG3 H 2.295 0.020 1 594 53 53 GLU C C 176.748 0.400 1 595 53 53 GLU CA C 55.782 0.400 1 596 53 53 GLU CB C 27.012 0.400 1 597 53 53 GLU CG C 33.704 0.400 1 598 53 53 GLU N N 120.884 0.400 1 599 54 54 PHE H H 8.204 0.020 1 600 54 54 PHE HA H 4.463 0.020 1 601 54 54 PHE HB2 H 3.268 0.020 2 602 54 54 PHE HB3 H 3.165 0.020 2 603 54 54 PHE HD1 H 6.947 0.020 1 604 54 54 PHE HD2 H 6.947 0.020 1 605 54 54 PHE HE1 H 6.987 0.020 1 606 54 54 PHE HE2 H 6.987 0.020 1 607 54 54 PHE HZ H 6.569 0.020 1 608 54 54 PHE C C 174.097 0.400 1 609 54 54 PHE CA C 56.246 0.400 1 610 54 54 PHE CB C 36.416 0.400 1 611 54 54 PHE CD1 C 129.121 0.400 1 612 54 54 PHE CD2 C 129.121 0.400 1 613 54 54 PHE CE1 C 129.159 0.400 1 614 54 54 PHE CE2 C 129.160 0.400 1 615 54 54 PHE CZ C 126.605 0.400 1 616 54 54 PHE N N 122.678 0.400 1 617 55 55 ALA H H 8.595 0.020 1 618 55 55 ALA HA H 3.349 0.020 1 619 55 55 ALA HB H 1.361 0.020 1 620 55 55 ALA C C 176.010 0.400 1 621 55 55 ALA CA C 52.785 0.400 1 622 55 55 ALA CB C 15.088 0.400 1 623 55 55 ALA N N 121.160 0.400 1 624 56 56 CYS H H 7.006 0.020 1 625 56 56 CYS HA H 4.006 0.020 1 626 56 56 CYS HB2 H 3.077 0.020 2 627 56 56 CYS HB3 H 2.933 0.020 2 628 56 56 CYS C C 174.667 0.400 1 629 56 56 CYS CA C 59.385 0.400 1 630 56 56 CYS CB C 23.992 0.400 1 631 56 56 CYS N N 113.447 0.400 1 632 57 57 VAL H H 7.225 0.020 1 633 57 57 VAL HA H 3.617 0.020 1 634 57 57 VAL HB H 2.320 0.020 1 635 57 57 VAL HG1 H 0.994 0.020 2 636 57 57 VAL HG2 H 1.088 0.020 2 637 57 57 VAL C C 176.253 0.400 1 638 57 57 VAL CA C 63.121 0.400 1 639 57 57 VAL CB C 28.790 0.400 1 640 57 57 VAL CG1 C 18.101 0.400 1 641 57 57 VAL CG2 C 19.495 0.400 1 642 57 57 VAL N N 123.121 0.400 1 643 58 58 VAL H H 7.446 0.020 1 644 58 58 VAL HA H 3.324 0.020 1 645 58 58 VAL HB H 1.451 0.020 1 646 58 58 VAL HG1 H 0.792 0.020 2 647 58 58 VAL HG2 H -0.542 0.020 2 648 58 58 VAL C C 174.266 0.400 1 649 58 58 VAL CA C 62.976 0.400 1 650 58 58 VAL CB C 28.622 0.400 1 651 58 58 VAL CG1 C 19.207 0.400 1 652 58 58 VAL CG2 C 19.609 0.400 1 653 58 58 VAL N N 122.270 0.400 1 654 59 59 ALA H H 7.710 0.020 1 655 59 59 ALA HA H 2.693 0.020 1 656 59 59 ALA HB H 0.659 0.020 1 657 59 59 ALA C C 176.919 0.400 1 658 59 59 ALA CA C 52.731 0.400 1 659 59 59 ALA CB C 16.257 0.400 1 660 59 59 ALA N N 120.506 0.400 1 661 60 60 GLU H H 7.259 0.020 1 662 60 60 GLU HA H 3.815 0.020 1 663 60 60 GLU HB2 H 2.013 0.020 1 664 60 60 GLU HB3 H 2.013 0.020 1 665 60 60 GLU HG2 H 2.137 0.020 2 666 60 60 GLU HG3 H 2.387 0.020 2 667 60 60 GLU C C 175.957 0.400 1 668 60 60 GLU CA C 56.330 0.400 1 669 60 60 GLU CB C 26.748 0.400 1 670 60 60 GLU CG C 33.692 0.400 1 671 60 60 GLU N N 115.143 0.400 1 672 61 61 ALA H H 7.790 0.020 1 673 61 61 ALA HA H 4.086 0.020 1 674 61 61 ALA HB H 1.704 0.020 1 675 61 61 ALA C C 178.726 0.400 1 676 61 61 ALA CA C 52.509 0.400 1 677 61 61 ALA CB C 16.222 0.400 1 678 61 61 ALA N N 122.714 0.400 1 679 62 62 VAL H H 8.845 0.020 1 680 62 62 VAL HA H 3.526 0.020 1 681 62 62 VAL HB H 2.245 0.020 1 682 62 62 VAL HG1 H 0.978 0.020 2 683 62 62 VAL HG2 H 0.892 0.020 2 684 62 62 VAL C C 174.868 0.400 1 685 62 62 VAL CA C 63.998 0.400 1 686 62 62 VAL CB C 29.011 0.400 1 687 62 62 VAL CG1 C 18.400 0.400 1 688 62 62 VAL CG2 C 22.442 0.400 1 689 62 62 VAL N N 123.185 0.400 1 690 63 63 VAL H H 7.734 0.020 1 691 63 63 VAL HA H 3.514 0.020 1 692 63 63 VAL HB H 2.078 0.020 1 693 63 63 VAL HG1 H 1.100 0.020 2 694 63 63 VAL HG2 H 0.925 0.020 2 695 63 63 VAL C C 172.400 0.400 1 696 63 63 VAL CA C 64.520 0.400 1 697 63 63 VAL CB C 28.877 0.400 1 698 63 63 VAL CG1 C 19.886 0.400 1 699 63 63 VAL CG2 C 18.628 0.400 1 700 63 63 VAL N N 117.478 0.400 1 701 64 64 LYS H H 8.174 0.020 1 702 64 64 LYS HA H 3.959 0.020 1 703 64 64 LYS HB2 H 1.787 0.020 2 704 64 64 LYS HB3 H 1.888 0.020 2 705 64 64 LYS HG2 H 1.387 0.020 2 706 64 64 LYS HG3 H 1.522 0.020 2 707 64 64 LYS HD2 H 1.617 0.020 1 708 64 64 LYS HD3 H 1.617 0.020 1 709 64 64 LYS HE2 H 2.905 0.020 1 710 64 64 LYS HE3 H 2.905 0.020 1 711 64 64 LYS C C 173.864 0.400 1 712 64 64 LYS CA C 56.750 0.400 1 713 64 64 LYS CB C 29.706 0.400 1 714 64 64 LYS CG C 22.717 0.400 1 715 64 64 LYS CD C 26.423 0.400 1 716 64 64 LYS CE C 39.313 0.400 1 717 64 64 LYS N N 118.379 0.400 1 718 65 65 THR H H 8.052 0.020 1 719 65 65 THR HA H 3.704 0.020 1 720 65 65 THR HB H 4.180 0.020 1 721 65 65 THR HG2 H 0.944 0.020 1 722 65 65 THR C C 172.173 0.400 1 723 65 65 THR CA C 64.019 0.400 1 724 65 65 THR CB C 65.602 0.400 1 725 65 65 THR CG2 C 18.710 0.400 1 726 65 65 THR N N 116.091 0.400 1 727 66 66 LEU H H 7.437 0.020 1 728 66 66 LEU HA H 4.209 0.020 1 729 66 66 LEU HB2 H 1.652 0.020 2 730 66 66 LEU HB3 H 1.627 0.020 2 731 66 66 LEU HD1 H 0.555 0.020 2 732 66 66 LEU HD2 H 0.621 0.020 2 733 66 66 LEU C C 174.128 0.400 1 734 66 66 LEU CA C 51.642 0.400 1 735 66 66 LEU CB C 39.133 0.400 1 736 66 66 LEU CD1 C 24.400 0.400 1 737 66 66 LEU CD2 C 23.811 0.400 1 738 66 66 LEU N N 117.396 0.400 1 739 67 67 GLN H H 7.929 0.020 1 740 67 67 GLN HA H 3.765 0.020 1 741 67 67 GLN HB2 H 2.248 0.020 2 742 67 67 GLN HB3 H 2.046 0.020 2 743 67 67 GLN HG2 H 2.461 0.020 2 744 67 67 GLN HG3 H 2.400 0.020 2 745 67 67 GLN HE21 H 7.247 0.020 2 746 67 67 GLN HE22 H 6.761 0.020 2 747 67 67 GLN CA C 57.959 0.400 1 748 67 67 GLN CB C 23.446 0.400 1 749 67 67 GLN CG C 31.325 0.400 1 750 67 67 GLN N N 121.270 0.400 1 751 67 67 GLN NE2 N 111.415 0.400 1 752 68 68 PRO HA H 4.380 0.020 1 753 68 68 PRO HB2 H 2.410 0.020 2 754 68 68 PRO HB3 H 1.690 0.020 2 755 68 68 PRO HG2 H 2.023 0.020 2 756 68 68 PRO HG3 H 1.900 0.020 2 757 68 68 PRO HD2 H 3.443 0.020 2 758 68 68 PRO HD3 H 3.674 0.020 2 759 68 68 PRO CA C 62.893 0.400 1 760 68 68 PRO CB C 29.088 0.400 1 761 68 68 PRO CG C 25.570 0.400 1 762 68 68 PRO CD C 48.313 0.400 1 763 69 69 VAL H H 7.557 0.020 1 764 69 69 VAL HA H 4.755 0.020 1 765 69 69 VAL HB H 2.518 0.020 1 766 69 69 VAL HG1 H 0.817 0.020 2 767 69 69 VAL HG2 H 0.789 0.020 2 768 69 69 VAL C C 173.663 0.400 1 769 69 69 VAL CA C 56.515 0.400 1 770 69 69 VAL CB C 28.086 0.400 1 771 69 69 VAL CG1 C 19.101 0.400 1 772 69 69 VAL CG2 C 16.095 0.400 1 773 69 69 VAL N N 107.696 0.400 1 774 70 70 SER H H 7.777 0.020 1 775 70 70 SER HA H 3.905 0.020 1 776 70 70 SER HB2 H 3.737 0.020 1 777 70 70 SER HB3 H 3.737 0.020 1 778 70 70 SER C C 173.460 0.400 1 779 70 70 SER CA C 59.993 0.400 1 780 70 70 SER CB C 59.711 0.400 1 781 70 70 SER N N 117.201 0.400 1 782 71 71 ASP H H 8.735 0.020 1 783 71 71 ASP HA H 4.315 0.020 1 784 71 71 ASP HB2 H 2.594 0.020 2 785 71 71 ASP HB3 H 2.536 0.020 2 786 71 71 ASP C C 175.460 0.400 1 787 71 71 ASP CA C 54.344 0.400 1 788 71 71 ASP CB C 36.840 0.400 1 789 71 71 ASP N N 120.272 0.400 1 790 72 72 LEU H H 7.444 0.020 1 791 72 72 LEU HA H 4.054 0.020 1 792 72 72 LEU HB2 H 1.748 0.020 2 793 72 72 LEU HB3 H 1.571 0.020 2 794 72 72 LEU HG H 1.619 0.020 1 795 72 72 LEU HD1 H 0.851 0.020 2 796 72 72 LEU HD2 H 0.760 0.020 2 797 72 72 LEU C C 176.982 0.400 1 798 72 72 LEU CA C 54.753 0.400 1 799 72 72 LEU CB C 38.798 0.400 1 800 72 72 LEU CG C 24.388 0.400 1 801 72 72 LEU CD1 C 22.336 0.400 1 802 72 72 LEU CD2 C 21.454 0.400 1 803 72 72 LEU N N 121.331 0.400 1 804 73 73 LEU H H 7.961 0.020 1 805 73 73 LEU HA H 3.886 0.020 1 806 73 73 LEU HB2 H 1.735 0.020 2 807 73 73 LEU HB3 H 1.365 0.020 2 808 73 73 LEU HG H 1.637 0.020 1 809 73 73 LEU HD1 H 0.542 0.020 2 810 73 73 LEU HD2 H 0.657 0.020 2 811 73 73 LEU C C 177.225 0.400 1 812 73 73 LEU CA C 55.056 0.400 1 813 73 73 LEU CB C 36.710 0.400 1 814 73 73 LEU CG C 24.022 0.400 1 815 73 73 LEU CD1 C 20.320 0.400 1 816 73 73 LEU CD2 C 22.098 0.400 1 817 73 73 LEU N N 118.377 0.400 1 818 74 74 THR H H 8.443 0.020 1 819 74 74 THR HA H 3.926 0.020 1 820 74 74 THR HB H 4.163 0.020 1 821 74 74 THR HG2 H 1.164 0.020 1 822 74 74 THR C C 175.428 0.400 1 823 74 74 THR CA C 63.626 0.400 1 824 74 74 THR CB C 65.793 0.400 1 825 74 74 THR CG2 C 18.970 0.400 1 826 74 74 THR N N 117.660 0.400 1 827 75 75 ASN H H 7.425 0.020 1 828 75 75 ASN HA H 4.496 0.020 1 829 75 75 ASN HB2 H 2.818 0.020 1 830 75 75 ASN HB3 H 2.818 0.020 1 831 75 75 ASN HD21 H 7.470 0.020 2 832 75 75 ASN HD22 H 6.918 0.020 2 833 75 75 ASN C C 173.294 0.400 1 834 75 75 ASN CA C 52.683 0.400 1 835 75 75 ASN CB C 35.893 0.400 1 836 75 75 ASN N N 120.046 0.400 1 837 75 75 ASN ND2 N 112.471 0.400 1 838 76 76 MET H H 7.646 0.020 1 839 76 76 MET HA H 4.394 0.020 1 840 76 76 MET HB2 H 2.079 0.020 2 841 76 76 MET HB3 H 2.158 0.020 2 842 76 76 MET HG2 H 2.544 0.020 1 843 76 76 MET HG3 H 2.544 0.020 1 844 76 76 MET HE H 1.875 0.020 1 845 76 76 MET C C 172.850 0.400 1 846 76 76 MET CA C 53.290 0.400 1 847 76 76 MET CB C 31.352 0.400 1 848 76 76 MET CG C 29.113 0.400 1 849 76 76 MET CE C 14.142 0.400 1 850 76 76 MET N N 116.916 0.400 1 851 77 77 GLY H H 7.649 0.020 1 852 77 77 GLY HA2 H 4.190 0.020 2 853 77 77 GLY HA3 H 3.679 0.020 2 854 77 77 GLY C C 171.486 0.400 1 855 77 77 GLY CA C 42.779 0.400 1 856 77 77 GLY N N 106.447 0.400 1 857 78 78 ILE H H 7.774 0.020 1 858 78 78 ILE HA H 3.749 0.020 1 859 78 78 ILE HB H 1.135 0.020 1 860 78 78 ILE HG12 H 0.805 0.020 1 861 78 78 ILE HG13 H 0.805 0.020 1 862 78 78 ILE HG2 H -0.361 0.020 1 863 78 78 ILE HD1 H 0.580 0.020 1 864 78 78 ILE C C 170.017 0.400 1 865 78 78 ILE CA C 58.335 0.400 1 866 78 78 ILE CB C 36.592 0.400 1 867 78 78 ILE CG1 C 24.755 0.400 1 868 78 78 ILE CG2 C 11.927 0.400 1 869 78 78 ILE CD1 C 11.300 0.400 1 870 78 78 ILE N N 122.514 0.400 1 871 79 79 ASP H H 8.299 0.020 1 872 79 79 ASP HA H 4.591 0.020 1 873 79 79 ASP HB2 H 2.845 0.020 2 874 79 79 ASP HB3 H 2.338 0.020 2 875 79 79 ASP C C 171.645 0.400 1 876 79 79 ASP CA C 48.574 0.400 1 877 79 79 ASP CB C 38.652 0.400 1 878 79 79 ASP N N 127.038 0.400 1 879 80 80 LEU H H 8.636 0.020 1 880 80 80 LEU HA H 3.641 0.020 1 881 80 80 LEU HB2 H 1.506 0.020 2 882 80 80 LEU HB3 H 1.475 0.020 2 883 80 80 LEU HG H 1.589 0.020 1 884 80 80 LEU HD1 H 0.654 0.020 2 885 80 80 LEU HD2 H 0.441 0.020 2 886 80 80 LEU C C 176.275 0.400 1 887 80 80 LEU CA C 54.321 0.400 1 888 80 80 LEU CB C 38.811 0.400 1 889 80 80 LEU CG C 23.837 0.400 1 890 80 80 LEU CD1 C 22.042 0.400 1 891 80 80 LEU CD2 C 20.622 0.400 1 892 80 80 LEU N N 125.403 0.400 1 893 81 81 ASP H H 8.291 0.020 1 894 81 81 ASP HA H 4.351 0.020 1 895 81 81 ASP HB2 H 2.825 0.020 2 896 81 81 ASP HB3 H 2.531 0.020 2 897 81 81 ASP C C 177.278 0.400 1 898 81 81 ASP CA C 54.769 0.400 1 899 81 81 ASP CB C 36.814 0.400 1 900 81 81 ASP N N 119.427 0.400 1 901 82 82 GLU H H 7.542 0.020 1 902 82 82 GLU HA H 4.073 0.020 1 903 82 82 GLU HB2 H 2.196 0.020 1 904 82 82 GLU HB3 H 2.196 0.020 1 905 82 82 GLU HG2 H 2.107 0.020 2 906 82 82 GLU HG3 H 2.292 0.020 2 907 82 82 GLU C C 177.151 0.400 1 908 82 82 GLU CA C 55.752 0.400 1 909 82 82 GLU CB C 26.430 0.400 1 910 82 82 GLU CG C 33.481 0.400 1 911 82 82 GLU N N 120.950 0.400 1 912 83 83 TRP H H 8.269 0.020 1 913 83 83 TRP HA H 4.201 0.020 1 914 83 83 TRP HB2 H 3.367 0.020 2 915 83 83 TRP HB3 H 3.228 0.020 2 916 83 83 TRP HD1 H 6.971 0.020 1 917 83 83 TRP HE1 H 10.057 0.020 1 918 83 83 TRP HE3 H 7.159 0.020 1 919 83 83 TRP HZ2 H 7.383 0.020 1 920 83 83 TRP HZ3 H 6.591 0.020 1 921 83 83 TRP HH2 H 6.761 0.020 1 922 83 83 TRP C C 175.545 0.400 1 923 83 83 TRP CA C 58.085 0.400 1 924 83 83 TRP CB C 25.911 0.400 1 925 83 83 TRP CD1 C 121.989 0.400 1 926 83 83 TRP CE3 C 116.170 0.400 1 927 83 83 TRP CZ2 C 111.751 0.400 1 928 83 83 TRP CZ3 C 118.398 0.400 1 929 83 83 TRP CH2 C 120.701 0.400 1 930 83 83 TRP N N 121.356 0.400 1 931 83 83 TRP NE1 N 128.981 0.400 1 932 84 84 SER H H 8.127 0.020 1 933 84 84 SER HA H 4.263 0.020 1 934 84 84 SER HB2 H 4.042 0.020 1 935 84 84 SER HB3 H 4.042 0.020 1 936 84 84 SER C C 172.617 0.400 1 937 84 84 SER CA C 58.577 0.400 1 938 84 84 SER CB C 60.669 0.400 1 939 84 84 SER N N 110.185 0.400 1 940 85 85 VAL H H 6.931 0.020 1 941 85 85 VAL HA H 4.590 0.020 1 942 85 85 VAL HB H 2.414 0.020 1 943 85 85 VAL HG1 H 0.854 0.020 2 944 85 85 VAL HG2 H 0.852 0.020 2 945 85 85 VAL C C 172.765 0.400 1 946 85 85 VAL CA C 57.473 0.400 1 947 85 85 VAL CB C 28.815 0.400 1 948 85 85 VAL CG1 C 15.646 0.400 1 949 85 85 VAL CG2 C 18.750 0.400 1 950 85 85 VAL N N 110.938 0.400 1 951 86 86 ALA H H 7.361 0.020 1 952 86 86 ALA HA H 4.213 0.020 1 953 86 86 ALA HB H 1.097 0.020 1 954 86 86 ALA C C 177.077 0.400 1 955 86 86 ALA CA C 48.868 0.400 1 956 86 86 ALA CB C 17.187 0.400 1 957 86 86 ALA N N 126.652 0.400 1 958 87 87 THR H H 8.065 0.020 1 959 87 87 THR HA H 4.137 0.020 1 960 87 87 THR HB H 3.668 0.020 1 961 87 87 THR HG2 H 0.440 0.020 1 962 87 87 THR C C 170.165 0.400 1 963 87 87 THR CA C 60.345 0.400 1 964 87 87 THR CB C 66.499 0.400 1 965 87 87 THR CG2 C 18.589 0.400 1 966 87 87 THR N N 116.305 0.400 1 967 88 88 PHE H H 8.642 0.020 1 968 88 88 PHE HA H 4.271 0.020 1 969 88 88 PHE HB2 H 2.803 0.020 2 970 88 88 PHE HB3 H 2.104 0.020 2 971 88 88 PHE HD1 H 6.964 0.020 1 972 88 88 PHE HD2 H 6.964 0.020 1 973 88 88 PHE HE1 H 7.181 0.020 1 974 88 88 PHE HE2 H 7.181 0.020 1 975 88 88 PHE C C 171.116 0.400 1 976 88 88 PHE CA C 53.601 0.400 1 977 88 88 PHE CB C 36.446 0.400 1 978 88 88 PHE CD1 C 128.572 0.400 1 979 88 88 PHE CD2 C 128.572 0.400 1 980 88 88 PHE CE1 C 128.833 0.400 1 981 88 88 PHE CE2 C 128.833 0.400 1 982 88 88 PHE N N 128.517 0.400 1 983 89 89 TYR H H 8.746 0.020 1 984 89 89 TYR HA H 4.312 0.020 1 985 89 89 TYR HB2 H 2.805 0.020 2 986 89 89 TYR HB3 H 2.683 0.020 2 987 89 89 TYR HD1 H 6.848 0.020 1 988 89 89 TYR HD2 H 6.848 0.020 1 989 89 89 TYR HE1 H 6.619 0.020 1 990 89 89 TYR HE2 H 6.619 0.020 1 991 89 89 TYR C C 171.444 0.400 1 992 89 89 TYR CA C 55.601 0.400 1 993 89 89 TYR CB C 36.419 0.400 1 994 89 89 TYR CD1 C 130.622 0.400 1 995 89 89 TYR CD2 C 130.622 0.400 1 996 89 89 TYR CE1 C 115.037 0.400 1 997 89 89 TYR CE2 C 115.037 0.400 1 998 89 89 TYR N N 120.712 0.400 1 999 90 90 LEU H H 8.413 0.020 1 1000 90 90 LEU HA H 5.437 0.020 1 1001 90 90 LEU HB2 H 1.004 0.020 2 1002 90 90 LEU HB3 H 1.458 0.020 2 1003 90 90 LEU HG H 1.316 0.020 1 1004 90 90 LEU HD1 H 0.487 0.020 2 1005 90 90 LEU HD2 H 0.527 0.020 2 1006 90 90 LEU C C 173.991 0.400 1 1007 90 90 LEU CA C 49.281 0.400 1 1008 90 90 LEU CB C 42.819 0.400 1 1009 90 90 LEU CG C 24.671 0.400 1 1010 90 90 LEU CD1 C 24.287 0.400 1 1011 90 90 LEU CD2 C 21.859 0.400 1 1012 90 90 LEU N N 121.859 0.400 1 1013 91 91 PHE H H 7.736 0.020 1 1014 91 91 PHE HA H 5.081 0.020 1 1015 91 91 PHE HB2 H 2.956 0.020 2 1016 91 91 PHE HB3 H 2.637 0.020 2 1017 91 91 PHE HD1 H 7.047 0.020 1 1018 91 91 PHE HD2 H 7.047 0.020 1 1019 91 91 PHE HE1 H 7.047 0.020 1 1020 91 91 PHE HE2 H 7.047 0.020 1 1021 91 91 PHE HZ H 7.047 0.020 1 1022 91 91 PHE C C 171.338 0.400 1 1023 91 91 PHE CA C 52.053 0.400 1 1024 91 91 PHE CB C 37.406 0.400 1 1025 91 91 PHE CD1 C 129.852 0.400 1 1026 91 91 PHE CD2 C 129.852 0.400 1 1027 91 91 PHE CE1 C 129.852 0.400 1 1028 91 91 PHE CE2 C 129.852 0.400 1 1029 91 91 PHE CZ C 129.850 0.400 1 1030 91 91 PHE N N 114.005 0.400 1 1031 92 92 ASP H H 9.017 0.020 1 1032 92 92 ASP HA H 4.998 0.020 1 1033 92 92 ASP HB2 H 3.445 0.020 2 1034 92 92 ASP HB3 H 3.087 0.020 2 1035 92 92 ASP C C 175.862 0.400 1 1036 92 92 ASP CA C 49.666 0.400 1 1037 92 92 ASP CB C 39.407 0.400 1 1038 92 92 ASP N N 120.013 0.400 1 1039 93 93 ASP H H 8.713 0.020 1 1040 93 93 ASP HA H 4.419 0.020 1 1041 93 93 ASP HB2 H 2.732 0.020 1 1042 93 93 ASP HB3 H 2.732 0.020 1 1043 93 93 ASP C C 173.537 0.400 1 1044 93 93 ASP CA C 54.051 0.400 1 1045 93 93 ASP CB C 38.404 0.400 1 1046 93 93 ASP N N 116.598 0.400 1 1047 94 94 ALA H H 8.185 0.020 1 1048 94 94 ALA HA H 4.468 0.020 1 1049 94 94 ALA HB H 1.450 0.020 1 1050 94 94 ALA C C 174.974 0.400 1 1051 94 94 ALA CA C 48.544 0.400 1 1052 94 94 ALA CB C 16.458 0.400 1 1053 94 94 ALA N N 121.903 0.400 1 1054 95 95 GLY H H 8.338 0.020 1 1055 95 95 GLY HA2 H 3.965 0.020 2 1056 95 95 GLY HA3 H 3.432 0.020 2 1057 95 95 GLY C C 171.106 0.400 1 1058 95 95 GLY CA C 42.943 0.400 1 1059 95 95 GLY N N 108.214 0.400 1 1060 96 96 GLU H H 8.566 0.020 1 1061 96 96 GLU HA H 4.458 0.020 1 1062 96 96 GLU HB2 H 2.087 0.020 2 1063 96 96 GLU HB3 H 1.830 0.020 2 1064 96 96 GLU HG2 H 2.185 0.020 2 1065 96 96 GLU HG3 H 2.031 0.020 2 1066 96 96 GLU C C 174.181 0.400 1 1067 96 96 GLU CA C 51.974 0.400 1 1068 96 96 GLU CB C 28.990 0.400 1 1069 96 96 GLU CG C 33.416 0.400 1 1070 96 96 GLU N N 119.379 0.400 1 1071 97 97 GLU H H 8.964 0.020 1 1072 97 97 GLU HA H 4.421 0.020 1 1073 97 97 GLU HB2 H 1.935 0.020 2 1074 97 97 GLU HB3 H 2.052 0.020 2 1075 97 97 GLU HG2 H 2.333 0.020 2 1076 97 97 GLU HG3 H 2.238 0.020 2 1077 97 97 GLU C C 171.148 0.400 1 1078 97 97 GLU CA C 52.058 0.400 1 1079 97 97 GLU CB C 25.724 0.400 1 1080 97 97 GLU CG C 34.384 0.400 1 1081 97 97 GLU N N 125.203 0.400 1 1082 98 98 ASN H H 7.566 0.020 1 1083 98 98 ASN HA H 4.756 0.020 1 1084 98 98 ASN HB2 H 2.612 0.020 2 1085 98 98 ASN HB3 H 2.502 0.020 2 1086 98 98 ASN HD21 H 6.835 0.020 2 1087 98 98 ASN HD22 H 7.692 0.020 2 1088 98 98 ASN C C 175.450 0.400 1 1089 98 98 ASN CA C 48.392 0.400 1 1090 98 98 ASN CB C 39.240 0.400 1 1091 98 98 ASN N N 120.991 0.400 1 1092 98 98 ASN ND2 N 114.953 0.400 1 1093 99 99 PHE H H 8.172 0.020 1 1094 99 99 PHE HA H 4.524 0.020 1 1095 99 99 PHE HB2 H 2.710 0.020 2 1096 99 99 PHE HB3 H 2.625 0.020 2 1097 99 99 PHE HD1 H 7.077 0.020 1 1098 99 99 PHE HD2 H 7.077 0.020 1 1099 99 99 PHE HE1 H 7.077 0.020 1 1100 99 99 PHE HE2 H 7.077 0.020 1 1101 99 99 PHE HZ H 7.077 0.020 1 1102 99 99 PHE C C 173.494 0.400 1 1103 99 99 PHE CA C 57.021 0.400 1 1104 99 99 PHE CB C 36.985 0.400 1 1105 99 99 PHE CD1 C 128.420 0.400 1 1106 99 99 PHE CD2 C 128.420 0.400 1 1107 99 99 PHE CE1 C 128.420 0.400 1 1108 99 99 PHE CE2 C 128.420 0.400 1 1109 99 99 PHE CZ C 128.420 0.400 1 1110 99 99 PHE N N 117.965 0.400 1 1111 100 100 SER H H 7.467 0.020 1 1112 100 100 SER HA H 4.355 0.020 1 1113 100 100 SER HB2 H 3.575 0.020 2 1114 100 100 SER HB3 H 3.984 0.020 2 1115 100 100 SER C C 169.605 0.400 1 1116 100 100 SER CA C 53.086 0.400 1 1117 100 100 SER CB C 61.584 0.400 1 1118 100 100 SER N N 114.678 0.400 1 1119 101 101 SER H H 7.965 0.020 1 1120 101 101 SER HA H 4.320 0.020 1 1121 101 101 SER HB2 H 3.755 0.020 2 1122 101 101 SER HB3 H 3.840 0.020 2 1123 101 101 SER C C 172.057 0.400 1 1124 101 101 SER CA C 58.505 0.400 1 1125 101 101 SER CB C 59.805 0.400 1 1126 101 101 SER N N 116.519 0.400 1 1127 102 102 ARG H H 7.381 0.020 1 1128 102 102 ARG HA H 5.079 0.020 1 1129 102 102 ARG HB2 H 1.537 0.020 1 1130 102 102 ARG HB3 H 1.537 0.020 1 1131 102 102 ARG HG2 H 1.355 0.020 2 1132 102 102 ARG HG3 H 1.237 0.020 2 1133 102 102 ARG HD2 H 2.904 0.020 2 1134 102 102 ARG HD3 H 2.970 0.020 2 1135 102 102 ARG HE H 7.282 0.020 1 1136 102 102 ARG C C 171.708 0.400 1 1137 102 102 ARG CA C 51.718 0.400 1 1138 102 102 ARG CB C 28.877 0.400 1 1139 102 102 ARG CG C 23.719 0.400 1 1140 102 102 ARG CD C 40.155 0.400 1 1141 102 102 ARG N N 121.073 0.400 1 1142 102 102 ARG NE N 84.726 0.400 1 1143 103 103 MET H H 8.161 0.020 1 1144 103 103 MET HA H 4.652 0.020 1 1145 103 103 MET C C 169.933 0.400 1 1146 103 103 MET CA C 50.857 0.400 1 1147 103 103 MET CB C 36.205 0.400 1 1148 103 103 MET N N 120.966 0.400 1 1149 104 104 TYR H H 8.876 0.020 1 1150 104 104 TYR HA H 4.813 0.020 1 1151 104 104 TYR HB2 H 2.183 0.020 2 1152 104 104 TYR HB3 H 1.456 0.020 2 1153 104 104 TYR HD1 H 6.749 0.020 1 1154 104 104 TYR HD2 H 6.749 0.020 1 1155 104 104 TYR HE1 H 6.563 0.020 1 1156 104 104 TYR HE2 H 6.563 0.020 1 1157 104 104 TYR C C 170.873 0.400 1 1158 104 104 TYR CA C 53.576 0.400 1 1159 104 104 TYR CB C 38.348 0.400 1 1160 104 104 TYR CD1 C 130.796 0.400 1 1161 104 104 TYR CD2 C 130.796 0.400 1 1162 104 104 TYR CE1 C 114.334 0.400 1 1163 104 104 TYR CE2 C 114.334 0.400 1 1164 104 104 TYR N N 119.811 0.400 1 1165 105 105 CYS H H 7.284 0.020 1 1166 105 105 CYS HA H 5.395 0.020 1 1167 105 105 CYS HB2 H 1.936 0.020 2 1168 105 105 CYS HB3 H 1.840 0.020 2 1169 105 105 CYS C C 169.595 0.400 1 1170 105 105 CYS CA C 52.736 0.400 1 1171 105 105 CYS CB C 27.010 0.400 1 1172 105 105 CYS N N 117.787 0.400 1 1173 106 106 SER H H 8.866 0.020 1 1174 106 106 SER HA H 4.585 0.020 1 1175 106 106 SER HB2 H 3.864 0.020 1 1176 106 106 SER HB3 H 3.864 0.020 1 1177 106 106 SER C C 170.525 0.400 1 1178 106 106 SER CA C 53.113 0.400 1 1179 106 106 SER CB C 62.957 0.400 1 1180 106 106 SER N N 121.532 0.400 1 1181 107 107 PHE H H 8.382 0.020 1 1182 107 107 PHE HA H 4.905 0.020 1 1183 107 107 PHE HB2 H 2.880 0.020 2 1184 107 107 PHE HB3 H 2.380 0.020 2 1185 107 107 PHE HD1 H 6.843 0.020 1 1186 107 107 PHE HD2 H 6.843 0.020 1 1187 107 107 PHE HE1 H 6.843 0.020 1 1188 107 107 PHE HE2 H 6.843 0.020 1 1189 107 107 PHE HZ H 6.843 0.020 1 1190 107 107 PHE C C 172.638 0.400 1 1191 107 107 PHE CA C 54.882 0.400 1 1192 107 107 PHE CB C 36.053 0.400 1 1193 107 107 PHE CD1 C 127.481 0.400 1 1194 107 107 PHE CD2 C 127.481 0.400 1 1195 107 107 PHE CE1 C 127.481 0.400 1 1196 107 107 PHE CE2 C 127.481 0.400 1 1197 107 107 PHE CZ C 127.481 0.400 1 1198 107 107 PHE N N 120.832 0.400 1 1199 108 108 TYR H H 8.505 0.020 1 1200 108 108 TYR HA H 4.617 0.020 1 1201 108 108 TYR HB2 H 2.489 0.020 2 1202 108 108 TYR HB3 H 2.886 0.020 2 1203 108 108 TYR HD1 H 7.068 0.020 1 1204 108 108 TYR HD2 H 7.068 0.020 1 1205 108 108 TYR HE1 H 6.807 0.020 1 1206 108 108 TYR HE2 H 6.807 0.020 1 1207 108 108 TYR CA C 52.079 0.400 1 1208 108 108 TYR CB C 36.454 0.400 1 1209 108 108 TYR CD1 C 130.943 0.400 1 1210 108 108 TYR CD2 C 130.943 0.400 1 1211 108 108 TYR CE1 C 115.414 0.400 1 1212 108 108 TYR CE2 C 115.414 0.400 1 1213 108 108 TYR N N 119.985 0.400 1 1214 109 109 PRO HA H 3.598 0.020 1 1215 109 109 PRO HB2 H 1.510 0.020 2 1216 109 109 PRO HB3 H 1.596 0.020 2 1217 109 109 PRO HG2 H 1.652 0.020 2 1218 109 109 PRO HG3 H 1.431 0.020 2 1219 109 109 PRO HD2 H 3.342 0.020 2 1220 109 109 PRO HD3 H 2.977 0.020 2 1221 109 109 PRO CA C 57.356 0.400 1 1222 109 109 PRO CB C 27.351 0.400 1 1223 109 109 PRO CG C 23.687 0.400 1 1224 109 109 PRO CD C 46.710 0.400 1 1225 110 110 PRO HA H 3.786 0.020 1 1226 110 110 PRO HB2 H 1.456 0.020 2 1227 110 110 PRO HB3 H 1.027 0.020 2 1228 110 110 PRO HG2 H 1.520 0.020 2 1229 110 110 PRO HG3 H 0.929 0.020 2 1230 110 110 PRO HD2 H 3.145 0.020 2 1231 110 110 PRO HD3 H 2.780 0.020 2 1232 110 110 PRO C C 173.579 0.400 1 1233 110 110 PRO CA C 59.839 0.400 1 1234 110 110 PRO CB C 28.184 0.400 1 1235 110 110 PRO CG C 24.355 0.400 1 1236 110 110 PRO CD C 46.732 0.400 1 1237 111 111 ASP H H 7.969 0.020 1 1238 111 111 ASP HA H 4.356 0.020 1 1239 111 111 ASP HB2 H 2.502 0.020 2 1240 111 111 ASP HB3 H 2.390 0.020 2 1241 111 111 ASP C C 172.395 0.400 1 1242 111 111 ASP CA C 51.106 0.400 1 1243 111 111 ASP CB C 38.352 0.400 1 1244 111 111 ASP N N 120.106 0.400 1 1245 112 112 GLU H H 7.668 0.020 1 1246 112 112 GLU HA H 3.945 0.020 1 1247 112 112 GLU HB2 H 1.875 0.020 2 1248 112 112 GLU HB3 H 1.716 0.020 2 1249 112 112 GLU HG2 H 2.048 0.020 1 1250 112 112 GLU HG3 H 2.048 0.020 1 1251 112 112 GLU CA C 54.987 0.400 1 1252 112 112 GLU CB C 28.338 0.400 1 1253 112 112 GLU CG C 33.507 0.400 1 1254 112 112 GLU N N 125.366 0.400 1 stop_ save_