data_16008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SARS-unique domain-C from the nonstructural protein 3 (nsp3) of the severe acute respiratory syndrome coronavirus ; _BMRB_accession_number 16008 _BMRB_flat_file_name bmr16008.str _Entry_type original _Submission_date 2008-10-28 _Accession_date 2008-10-28 _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 Johnson Margaret A. . 2 Mohanty Biswaranjan . . 3 Pedrini Bill . . 4 Serrano Pedro . . 5 Chatterjee Amarnath . . 6 Herrmann Torsten . . 7 Joseph Jeremiah . . 8 Saikatendu Kumar . . 9 Buchmeier Michael J. . 10 Kuhn Peter . . 11 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" 390 "13C chemical shifts" 291 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2009-01-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Nuclear magnetic resonance structure of the nucleic acid-binding domain of severe acute respiratory syndrome coronavirus nonstructural protein 3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19828617 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Johnson Margaret A. . 3 Chatterjee Amarnath . . 4 Neuman Benjamin W. . 5 Joseph Jeremiah S. . 6 Buchmeier Michael J. . 7 Kuhn Peter . . 8 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Virol.' _Journal_name_full 'Journal of virology' _Journal_volume 83 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12998 _Page_last 13008 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SUD-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SUD-C $SUD-C 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_SUD-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SUD-C _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSEEHFVETVSLAGSYRDWS YSGQRTELGVEFLKRGDKIV YHTLESPVEFHLDGEVLSLD KLKSLLS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 GLU 5 HIS 6 PHE 7 VAL 8 GLU 9 THR 10 VAL 11 SER 12 LEU 13 ALA 14 GLY 15 SER 16 TYR 17 ARG 18 ASP 19 TRP 20 SER 21 TYR 22 SER 23 GLY 24 GLN 25 ARG 26 THR 27 GLU 28 LEU 29 GLY 30 VAL 31 GLU 32 PHE 33 LEU 34 LYS 35 ARG 36 GLY 37 ASP 38 LYS 39 ILE 40 VAL 41 TYR 42 HIS 43 THR 44 LEU 45 GLU 46 SER 47 PRO 48 VAL 49 GLU 50 PHE 51 HIS 52 LEU 53 ASP 54 GLY 55 GLU 56 VAL 57 LEU 58 SER 59 LEU 60 ASP 61 LYS 62 LEU 63 LYS 64 SER 65 LEU 66 LEU 67 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16613 SUD-MC 98.51 198 100.00 100.00 1.63e-37 PDB 2KAF "Solution Structure Of The Sars-Unique Domain-C From The Nonstructural Protein 3 (Nsp3) Of The Severe Acute Respiratory Syndrome" 100.00 67 100.00 100.00 1.68e-38 PDB 2KQV "Sars Coronavirus-Unique Domain (Sud): Three-Domain Molecular Architecture In Solution And Rna Binding. I: Structure Of The Sud-" 98.51 198 100.00 100.00 1.63e-37 PDB 2KQW "Sars Coronavirus-Unique Domain (Sud): Three-Domain Molecular Architecture In Solution And Rna Binding. Ii: Structure Of The Sud" 98.51 198 100.00 100.00 1.63e-37 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 98.51 7073 100.00 100.00 3.74e-36 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 98.51 4382 100.00 100.00 3.51e-36 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 98.51 7073 100.00 100.00 3.74e-36 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 98.51 4382 100.00 100.00 3.51e-36 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 98.51 7073 100.00 100.00 3.74e-36 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 98.51 4382 100.00 100.00 3.51e-36 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 98.51 7073 100.00 100.00 3.74e-36 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 98.51 7073 100.00 100.00 3.74e-36 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 98.51 4382 100.00 100.00 3.51e-36 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 98.51 7073 100.00 100.00 3.74e-36 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 98.51 7073 100.00 100.00 3.74e-36 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 98.51 4382 100.00 100.00 3.51e-36 REF NP_828862 "nsp3-pp1a/pp1ab [SARS coronavirus]" 98.51 1922 100.00 100.00 1.36e-35 SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 98.51 4382 100.00 100.00 3.51e-36 SP P0C6X7 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 98.51 7073 100.00 100.00 3.74e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SUD-C . 227984 virus . 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 $SUD-C 'recombinant technology' . Escherichia coli BL21(DE3) pET-28b 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 _Isotopic_labeling $SUD-C 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 2.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MATCH _Saveframe_category software _Name MATCH _Version . loop_ _Vendor _Address _Electronic_address 'Volk, Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ASCAN _Saveframe_category software _Name ASCAN _Version . loop_ _Vendor _Address _Electronic_address 'Fiorito, Herrmann, Damberger and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0628 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $MATCH $ASCAN $CARA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SUD-C _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.913 0.000 2 2 1 1 GLY HA3 H 4.080 0.000 2 3 1 1 GLY CA C 43.419 0.000 1 4 2 2 SER HA H 4.225 0.000 1 5 2 2 SER HB2 H 3.780 0.000 2 6 2 2 SER HB3 H 3.730 0.000 2 7 2 2 SER C C 176.250 0.000 1 8 2 2 SER CA C 61.320 0.000 1 9 2 2 SER CB C 62.370 0.000 1 10 3 3 GLU H H 9.984 0.000 1 11 3 3 GLU HA H 3.915 0.000 1 12 3 3 GLU HB2 H 1.608 0.000 2 13 3 3 GLU HB3 H 2.040 0.000 2 14 3 3 GLU HG2 H 2.204 0.000 2 15 3 3 GLU HG3 H 2.831 0.000 2 16 3 3 GLU C C 177.030 0.000 1 17 3 3 GLU CA C 62.130 0.000 1 18 3 3 GLU CB C 28.100 0.000 1 19 3 3 GLU CG C 38.000 0.000 1 20 3 3 GLU N N 123.850 0.000 1 21 4 4 GLU H H 8.653 0.000 1 22 4 4 GLU HA H 3.648 0.000 1 23 4 4 GLU HB2 H 1.843 0.000 2 24 4 4 GLU HB3 H 2.055 0.000 2 25 4 4 GLU HG2 H 2.061 0.000 2 26 4 4 GLU HG3 H 2.463 0.000 2 27 4 4 GLU C C 179.030 0.000 1 28 4 4 GLU CA C 60.760 0.000 1 29 4 4 GLU CB C 27.980 0.000 1 30 4 4 GLU CG C 37.638 0.000 1 31 4 4 GLU N N 119.100 0.000 1 32 5 5 HIS H H 8.136 0.000 1 33 5 5 HIS HA H 4.431 0.000 1 34 5 5 HIS HB2 H 3.191 0.000 1 35 5 5 HIS HB3 H 3.191 0.000 1 36 5 5 HIS HD2 H 7.104 0.000 1 37 5 5 HIS HE1 H 7.985 0.000 1 38 5 5 HIS C C 176.990 0.000 1 39 5 5 HIS CA C 58.500 0.000 1 40 5 5 HIS CB C 29.110 0.000 1 41 5 5 HIS CD2 C 119.910 0.000 1 42 5 5 HIS CE1 C 137.741 0.000 1 43 5 5 HIS N N 118.560 0.000 1 44 6 6 PHE H H 8.241 0.000 1 45 6 6 PHE HA H 4.250 0.000 1 46 6 6 PHE HB2 H 3.077 0.000 2 47 6 6 PHE HB3 H 3.231 0.000 2 48 6 6 PHE HD1 H 6.960 0.000 1 49 6 6 PHE HD2 H 6.960 0.000 1 50 6 6 PHE HE1 H 6.622 0.000 1 51 6 6 PHE HE2 H 6.622 0.000 1 52 6 6 PHE HZ H 5.525 0.000 1 53 6 6 PHE C C 176.440 0.000 1 54 6 6 PHE CA C 61.470 0.000 1 55 6 6 PHE CB C 39.220 0.000 1 56 6 6 PHE CD1 C 131.463 0.000 1 57 6 6 PHE CE1 C 130.561 0.000 1 58 6 6 PHE CZ C 128.771 0.000 1 59 6 6 PHE N N 122.620 0.000 1 60 7 7 VAL H H 7.761 0.000 1 61 7 7 VAL HA H 3.383 0.000 1 62 7 7 VAL HB H 1.815 0.000 1 63 7 7 VAL HG1 H 0.518 0.000 2 64 7 7 VAL HG2 H 0.270 0.000 2 65 7 7 VAL C C 177.970 0.000 1 66 7 7 VAL CA C 66.270 0.000 1 67 7 7 VAL CB C 30.980 0.000 1 68 7 7 VAL CG1 C 21.322 0.000 1 69 7 7 VAL CG2 C 21.884 0.000 1 70 7 7 VAL N N 117.530 0.000 1 71 8 8 GLU H H 8.032 0.000 1 72 8 8 GLU HA H 3.752 0.000 1 73 8 8 GLU HB2 H 2.013 0.000 2 74 8 8 GLU HB3 H 1.973 0.000 2 75 8 8 GLU HG2 H 2.046 0.000 2 76 8 8 GLU HG3 H 2.165 0.000 2 77 8 8 GLU C C 178.740 0.000 1 78 8 8 GLU CA C 59.410 0.000 1 79 8 8 GLU CB C 29.360 0.000 1 80 8 8 GLU CG C 35.991 0.000 1 81 8 8 GLU N N 119.420 0.000 1 82 9 9 THR H H 8.264 0.000 1 83 9 9 THR HA H 3.698 0.000 1 84 9 9 THR HB H 4.040 0.000 1 85 9 9 THR HG2 H 1.051 0.000 1 86 9 9 THR C C 177.180 0.000 1 87 9 9 THR CA C 66.160 0.000 1 88 9 9 THR CB C 68.370 0.000 1 89 9 9 THR CG2 C 21.185 0.000 1 90 9 9 THR N N 114.030 0.000 1 91 10 10 VAL H H 8.059 0.000 1 92 10 10 VAL HA H 3.417 0.000 1 93 10 10 VAL HB H 1.757 0.000 1 94 10 10 VAL HG1 H 0.425 0.000 2 95 10 10 VAL HG2 H 0.151 0.000 2 96 10 10 VAL C C 177.080 0.000 1 97 10 10 VAL CA C 66.450 0.000 1 98 10 10 VAL CB C 31.050 0.000 1 99 10 10 VAL CG1 C 22.676 0.000 1 100 10 10 VAL CG2 C 23.517 0.000 1 101 10 10 VAL N N 123.540 0.000 1 102 11 11 SER H H 8.293 0.000 1 103 11 11 SER HA H 2.237 0.000 1 104 11 11 SER HB2 H 3.484 0.000 2 105 11 11 SER HB3 H 3.290 0.000 2 106 11 11 SER C C 175.750 0.000 1 107 11 11 SER CA C 60.600 0.000 1 108 11 11 SER CB C 61.950 0.000 1 109 11 11 SER N N 115.720 0.000 1 110 12 12 LEU H H 7.197 0.000 1 111 12 12 LEU HA H 4.014 0.000 1 112 12 12 LEU HB2 H 1.634 0.000 2 113 12 12 LEU HB3 H 1.437 0.000 2 114 12 12 LEU HD1 H 0.760 0.000 2 115 12 12 LEU HD2 H 0.762 0.000 2 116 12 12 LEU HG H 1.615 0.000 1 117 12 12 LEU C C 178.530 0.000 1 118 12 12 LEU CA C 56.570 0.000 1 119 12 12 LEU CB C 42.100 0.000 1 120 12 12 LEU CD1 C 24.810 0.000 1 121 12 12 LEU CD2 C 23.260 0.000 1 122 12 12 LEU CG C 26.688 0.000 1 123 12 12 LEU N N 121.170 0.000 1 124 13 13 ALA H H 7.503 0.000 1 125 13 13 ALA HA H 4.165 0.000 1 126 13 13 ALA HB H 1.586 0.000 1 127 13 13 ALA C C 179.500 0.000 1 128 13 13 ALA CA C 53.710 0.000 1 129 13 13 ALA CB C 19.520 0.000 1 130 13 13 ALA N N 120.520 0.000 1 131 14 14 GLY H H 8.542 0.000 1 132 14 14 GLY HA2 H 3.505 0.000 2 133 14 14 GLY HA3 H 4.428 0.000 2 134 14 14 GLY C C 173.300 0.000 1 135 14 14 GLY CA C 45.450 0.000 1 136 14 14 GLY N N 104.820 0.000 1 137 15 15 SER H H 7.505 0.000 1 138 15 15 SER HA H 4.656 0.000 1 139 15 15 SER HB2 H 4.116 0.000 2 140 15 15 SER HB3 H 3.777 0.000 2 141 15 15 SER C C 171.920 0.000 1 142 15 15 SER CA C 57.350 0.000 1 143 15 15 SER CB C 64.650 0.000 1 144 15 15 SER N N 111.850 0.000 1 145 16 16 TYR H H 8.575 0.000 1 146 16 16 TYR HA H 4.296 0.000 1 147 16 16 TYR HB2 H 2.603 0.000 1 148 16 16 TYR HB3 H 2.603 0.000 1 149 16 16 TYR HD1 H 6.892 0.000 1 150 16 16 TYR HD2 H 6.892 0.000 1 151 16 16 TYR HE1 H 6.727 0.000 1 152 16 16 TYR HE2 H 6.727 0.000 1 153 16 16 TYR C C 173.450 0.000 1 154 16 16 TYR CA C 58.720 0.000 1 155 16 16 TYR CB C 40.520 0.000 1 156 16 16 TYR CD1 C 133.381 0.000 1 157 16 16 TYR CE1 C 117.750 0.000 1 158 16 16 TYR N N 119.300 0.000 1 159 17 17 ARG H H 8.838 0.000 1 160 17 17 ARG HA H 3.491 0.000 1 161 17 17 ARG HB2 H 1.985 0.000 2 162 17 17 ARG HB3 H 1.842 0.000 2 163 17 17 ARG HD2 H 3.029 0.000 2 164 17 17 ARG HD3 H 3.002 0.000 2 165 17 17 ARG HG2 H 1.044 0.000 2 166 17 17 ARG HG3 H 0.813 0.000 2 167 17 17 ARG CA C 57.960 0.000 1 168 17 17 ARG CB C 27.299 0.000 1 169 17 17 ARG CD C 42.979 0.000 1 170 17 17 ARG CG C 27.446 0.000 1 171 17 17 ARG N N 124.910 0.000 1 172 18 18 ASP H H 8.894 0.000 1 173 18 18 ASP HA H 4.558 0.000 1 174 18 18 ASP HB2 H 2.708 0.000 2 175 18 18 ASP HB3 H 2.554 0.000 2 176 18 18 ASP C C 174.420 0.000 1 177 18 18 ASP CA C 54.090 0.000 1 178 18 18 ASP CB C 38.740 0.000 1 179 18 18 ASP N N 120.060 0.000 1 180 19 19 TRP H H 8.783 0.000 1 181 19 19 TRP HA H 4.443 0.000 1 182 19 19 TRP HB2 H 3.477 0.000 2 183 19 19 TRP HB3 H 2.853 0.000 2 184 19 19 TRP HD1 H 7.408 0.000 1 185 19 19 TRP HE1 H 10.225 0.000 1 186 19 19 TRP HE3 H 6.797 0.000 1 187 19 19 TRP HH2 H 6.750 0.000 1 188 19 19 TRP HZ2 H 7.260 0.000 1 189 19 19 TRP HZ3 H 6.600 0.000 1 190 19 19 TRP C C 175.760 0.000 1 191 19 19 TRP CA C 56.370 0.000 1 192 19 19 TRP CB C 29.960 0.000 1 193 19 19 TRP CD1 C 127.225 0.000 1 194 19 19 TRP CE3 C 120.546 0.000 1 195 19 19 TRP CH2 C 123.300 0.000 1 196 19 19 TRP CZ2 C 114.100 0.000 1 197 19 19 TRP CZ3 C 121.660 0.000 1 198 19 19 TRP N N 121.410 0.000 1 199 19 19 TRP NE1 N 131.540 0.000 1 200 20 20 SER H H 8.942 0.000 1 201 20 20 SER HA H 4.495 0.000 1 202 20 20 SER HB2 H 3.791 0.000 2 203 20 20 SER HB3 H 3.703 0.000 2 204 20 20 SER C C 173.930 0.000 1 205 20 20 SER CA C 57.910 0.000 1 206 20 20 SER CB C 64.430 0.000 1 207 20 20 SER N N 117.840 0.000 1 208 21 21 TYR H H 7.885 0.000 1 209 21 21 TYR HA H 4.961 0.000 1 210 21 21 TYR HB2 H 2.344 0.000 2 211 21 21 TYR HB3 H 2.539 0.000 2 212 21 21 TYR HD1 H 6.991 0.000 1 213 21 21 TYR HD2 H 6.991 0.000 1 214 21 21 TYR HE1 H 6.842 0.000 1 215 21 21 TYR HE2 H 6.842 0.000 1 216 21 21 TYR C C 174.920 0.000 1 217 21 21 TYR CA C 57.390 0.000 1 218 21 21 TYR CB C 38.500 0.000 1 219 21 21 TYR CD1 C 133.760 0.000 1 220 21 21 TYR CE1 C 117.357 0.000 1 221 21 21 TYR N N 124.470 0.000 1 222 22 22 SER H H 6.591 0.000 1 223 22 22 SER HA H 4.583 0.000 1 224 22 22 SER HB2 H 3.371 0.000 2 225 22 22 SER HB3 H 3.146 0.000 2 226 22 22 SER C C 173.240 0.000 1 227 22 22 SER CA C 56.290 0.000 1 228 22 22 SER CB C 61.880 0.000 1 229 22 22 SER N N 120.470 0.000 1 230 23 23 GLY H H 8.319 0.000 1 231 23 23 GLY HA2 H 4.042 0.000 2 232 23 23 GLY HA3 H 3.271 0.000 2 233 23 23 GLY C C 173.470 0.000 1 234 23 23 GLY CA C 45.230 0.000 1 235 23 23 GLY N N 106.330 0.000 1 236 24 24 GLN H H 7.344 0.000 1 237 24 24 GLN HA H 4.068 0.000 1 238 24 24 GLN HB2 H 1.695 0.000 2 239 24 24 GLN HB3 H 1.770 0.000 2 240 24 24 GLN HE21 H 7.380 0.000 2 241 24 24 GLN HE22 H 6.800 0.000 2 242 24 24 GLN HG2 H 2.139 0.000 1 243 24 24 GLN HG3 H 2.139 0.000 1 244 24 24 GLN C C 174.780 0.000 1 245 24 24 GLN CA C 55.670 0.000 1 246 24 24 GLN CB C 28.880 0.000 1 247 24 24 GLN CG C 33.450 0.000 1 248 24 24 GLN N N 119.660 0.000 1 249 24 24 GLN NE2 N 112.732 0.000 1 250 25 25 ARG H H 8.837 0.000 1 251 25 25 ARG HA H 4.302 0.000 1 252 25 25 ARG HB2 H 1.757 0.000 1 253 25 25 ARG HB3 H 1.757 0.000 1 254 25 25 ARG HD2 H 3.070 0.000 2 255 25 25 ARG HD3 H 3.110 0.000 2 256 25 25 ARG HG2 H 1.488 0.000 2 257 25 25 ARG HG3 H 1.615 0.000 2 258 25 25 ARG C C 175.570 0.000 1 259 25 25 ARG CA C 57.240 0.000 1 260 25 25 ARG CB C 30.377 0.000 1 261 25 25 ARG CD C 43.419 0.000 1 262 25 25 ARG CG C 28.227 0.000 1 263 25 25 ARG N N 126.480 0.000 1 264 26 26 THR H H 8.191 0.000 1 265 26 26 THR HA H 4.912 0.000 1 266 26 26 THR HB H 4.521 0.000 1 267 26 26 THR HG2 H 1.221 0.000 1 268 26 26 THR C C 175.400 0.000 1 269 26 26 THR CA C 60.020 0.000 1 270 26 26 THR CB C 73.102 0.000 1 271 26 26 THR CG2 C 21.519 0.000 1 272 26 26 THR N N 116.640 0.000 1 273 27 27 GLU H H 9.200 0.000 1 274 27 27 GLU HA H 4.060 0.000 1 275 27 27 GLU HB2 H 1.944 0.000 2 276 27 27 GLU HB3 H 1.994 0.000 2 277 27 27 GLU HG2 H 2.210 0.000 2 278 27 27 GLU HG3 H 2.250 0.000 2 279 27 27 GLU C C 176.910 0.000 1 280 27 27 GLU CA C 58.550 0.000 1 281 27 27 GLU CB C 28.740 0.000 1 282 27 27 GLU CG C 36.238 0.000 1 283 27 27 GLU N N 119.980 0.000 1 284 28 28 LEU H H 7.778 0.000 1 285 28 28 LEU HA H 4.071 0.000 1 286 28 28 LEU HB2 H 0.908 0.000 2 287 28 28 LEU HB3 H 0.715 0.000 2 288 28 28 LEU HD1 H 0.580 0.000 2 289 28 28 LEU HD2 H 0.660 0.000 2 290 28 28 LEU HG H 1.302 0.000 1 291 28 28 LEU C C 175.460 0.000 1 292 28 28 LEU CA C 54.390 0.000 1 293 28 28 LEU CB C 41.490 0.000 1 294 28 28 LEU CD1 C 22.610 0.000 1 295 28 28 LEU CD2 C 24.810 0.000 1 296 28 28 LEU CG C 27.064 0.000 1 297 28 28 LEU N N 117.890 0.000 1 298 29 29 GLY H H 7.258 0.000 1 299 29 29 GLY HA2 H 3.567 0.000 2 300 29 29 GLY HA3 H 4.282 0.000 2 301 29 29 GLY C C 172.880 0.000 1 302 29 29 GLY CA C 43.080 0.000 1 303 29 29 GLY N N 105.910 0.000 1 304 30 30 VAL H H 8.783 0.000 1 305 30 30 VAL HA H 4.069 0.000 1 306 30 30 VAL HB H 0.580 0.000 1 307 30 30 VAL HG1 H 0.393 0.000 2 308 30 30 VAL HG2 H 0.601 0.000 2 309 30 30 VAL C C 176.520 0.000 1 310 30 30 VAL CA C 62.240 0.000 1 311 30 30 VAL CB C 31.200 0.000 1 312 30 30 VAL CG1 C 20.786 0.000 1 313 30 30 VAL CG2 C 22.454 0.000 1 314 30 30 VAL N N 122.720 0.000 1 315 31 31 GLU H H 9.069 0.000 1 316 31 31 GLU HA H 3.430 0.000 1 317 31 31 GLU HB2 H 2.070 0.000 2 318 31 31 GLU HB3 H 1.467 0.000 2 319 31 31 GLU HG2 H 2.360 0.000 2 320 31 31 GLU HG3 H 1.852 0.000 2 321 31 31 GLU C C 173.590 0.000 1 322 31 31 GLU CA C 56.790 0.000 1 323 31 31 GLU CB C 30.130 0.000 1 324 31 31 GLU CG C 35.923 0.000 1 325 31 31 GLU N N 126.940 0.000 1 326 32 32 PHE H H 9.378 0.000 1 327 32 32 PHE HA H 5.047 0.000 1 328 32 32 PHE HB2 H 3.317 0.000 2 329 32 32 PHE HB3 H 3.199 0.000 2 330 32 32 PHE HZ H 6.655 0.000 1 331 32 32 PHE C C 173.120 0.000 1 332 32 32 PHE CA C 56.030 0.000 1 333 32 32 PHE CB C 39.820 0.000 1 334 32 32 PHE CZ C 129.427 0.000 1 335 32 32 PHE N N 129.970 0.000 1 336 33 33 LEU H H 7.395 0.000 1 337 33 33 LEU HA H 5.096 0.000 1 338 33 33 LEU HB2 H 1.371 0.000 2 339 33 33 LEU HB3 H 0.935 0.000 2 340 33 33 LEU HD1 H -0.188 0.000 2 341 33 33 LEU HD2 H 0.288 0.000 2 342 33 33 LEU HG H 0.024 0.000 1 343 33 33 LEU C C 174.820 0.000 1 344 33 33 LEU CA C 51.760 0.000 1 345 33 33 LEU CB C 47.740 0.000 1 346 33 33 LEU CD1 C 25.350 0.000 1 347 33 33 LEU CD2 C 22.248 0.000 1 348 33 33 LEU CG C 27.328 0.000 1 349 33 33 LEU N N 115.450 0.000 1 350 34 34 LYS H H 9.063 0.000 1 351 34 34 LYS HA H 5.374 0.000 1 352 34 34 LYS HB2 H 1.699 0.000 2 353 34 34 LYS HB3 H 1.454 0.000 2 354 34 34 LYS HD2 H 1.490 0.000 2 355 34 34 LYS HD3 H 1.450 0.000 2 356 34 34 LYS HE2 H 2.661 0.000 2 357 34 34 LYS HE3 H 2.740 0.000 2 358 34 34 LYS HG2 H 1.162 0.000 1 359 34 34 LYS HG3 H 1.162 0.000 1 360 34 34 LYS C C 175.330 0.000 1 361 34 34 LYS CA C 54.690 0.000 1 362 34 34 LYS CB C 36.230 0.000 1 363 34 34 LYS CD C 29.351 0.000 1 364 34 34 LYS CE C 41.638 0.000 1 365 34 34 LYS CG C 24.734 0.000 1 366 34 34 LYS N N 119.180 0.000 1 367 35 35 ARG H H 7.892 0.000 1 368 35 35 ARG HA H 3.915 0.000 1 369 35 35 ARG HB2 H 0.288 0.000 2 370 35 35 ARG HB3 H -0.439 0.000 2 371 35 35 ARG HD2 H 2.237 0.000 2 372 35 35 ARG HD3 H 1.590 0.000 2 373 35 35 ARG HG2 H 1.054 0.000 2 374 35 35 ARG HG3 H 0.607 0.000 2 375 35 35 ARG C C 175.900 0.000 1 376 35 35 ARG CA C 56.590 0.000 1 377 35 35 ARG CB C 30.120 0.000 1 378 35 35 ARG CD C 42.618 0.000 1 379 35 35 ARG CG C 25.620 0.000 1 380 35 35 ARG N N 124.140 0.000 1 381 36 36 GLY H H 9.076 0.000 1 382 36 36 GLY HA2 H 3.526 0.000 2 383 36 36 GLY HA3 H 3.741 0.000 2 384 36 36 GLY C C 174.320 0.000 1 385 36 36 GLY CA C 46.940 0.000 1 386 36 36 GLY N N 120.400 0.000 1 387 37 37 ASP H H 8.693 0.000 1 388 37 37 ASP HA H 4.545 0.000 1 389 37 37 ASP HB2 H 2.686 0.000 2 390 37 37 ASP HB3 H 2.620 0.000 2 391 37 37 ASP C C 175.510 0.000 1 392 37 37 ASP CA C 53.540 0.000 1 393 37 37 ASP CB C 40.488 0.000 1 394 37 37 ASP N N 126.500 0.000 1 395 38 38 LYS H H 7.972 0.000 1 396 38 38 LYS HA H 4.752 0.000 1 397 38 38 LYS HB2 H 2.151 0.000 2 398 38 38 LYS HB3 H 1.718 0.000 2 399 38 38 LYS HD2 H 1.755 0.000 2 400 38 38 LYS HD3 H 1.700 0.000 2 401 38 38 LYS HE2 H 3.055 0.000 2 402 38 38 LYS HE3 H 2.960 0.000 2 403 38 38 LYS HG2 H 1.540 0.000 2 404 38 38 LYS HG3 H 1.590 0.000 2 405 38 38 LYS C C 175.890 0.000 1 406 38 38 LYS CA C 54.430 0.000 1 407 38 38 LYS CB C 34.080 0.000 1 408 38 38 LYS CD C 28.765 0.000 1 409 38 38 LYS CE C 41.953 0.000 1 410 38 38 LYS CG C 24.220 0.000 1 411 38 38 LYS N N 119.500 0.000 1 412 39 39 ILE H H 8.234 0.000 1 413 39 39 ILE HA H 4.696 0.000 1 414 39 39 ILE HB H 1.462 0.000 1 415 39 39 ILE HD1 H 0.710 0.000 1 416 39 39 ILE HG12 H 1.390 0.000 2 417 39 39 ILE HG13 H 0.573 0.000 2 418 39 39 ILE HG2 H -0.040 0.000 1 419 39 39 ILE C C 174.120 0.000 1 420 39 39 ILE CA C 60.400 0.000 1 421 39 39 ILE CB C 41.610 0.000 1 422 39 39 ILE CD1 C 13.746 0.000 1 423 39 39 ILE CG1 C 27.479 0.000 1 424 39 39 ILE CG2 C 16.231 0.000 1 425 39 39 ILE N N 121.510 0.000 1 426 40 40 VAL H H 9.193 0.000 1 427 40 40 VAL HA H 4.667 0.000 1 428 40 40 VAL HB H 1.879 0.000 1 429 40 40 VAL HG1 H 1.111 0.000 2 430 40 40 VAL HG2 H 0.651 0.000 2 431 40 40 VAL C C 176.190 0.000 1 432 40 40 VAL CA C 60.520 0.000 1 433 40 40 VAL CB C 33.320 0.000 1 434 40 40 VAL CG1 C 22.327 0.000 1 435 40 40 VAL CG2 C 21.918 0.000 1 436 40 40 VAL N N 125.090 0.000 1 437 41 41 TYR H H 9.517 0.000 1 438 41 41 TYR HA H 5.413 0.000 1 439 41 41 TYR HB2 H 2.576 0.000 2 440 41 41 TYR HB3 H 2.223 0.000 2 441 41 41 TYR HD1 H 6.604 0.000 1 442 41 41 TYR HD2 H 6.604 0.000 1 443 41 41 TYR HE1 H 6.682 0.000 1 444 41 41 TYR HE2 H 6.682 0.000 1 445 41 41 TYR C C 176.780 0.000 1 446 41 41 TYR CA C 57.460 0.000 1 447 41 41 TYR CB C 41.610 0.000 1 448 41 41 TYR CD1 C 132.834 0.000 1 449 41 41 TYR CE1 C 117.940 0.000 1 450 41 41 TYR N N 127.870 0.000 1 451 42 42 HIS H H 9.317 0.000 1 452 42 42 HIS HA H 5.992 0.000 1 453 42 42 HIS HB2 H 2.478 0.000 2 454 42 42 HIS HB3 H 2.774 0.000 2 455 42 42 HIS HD2 H 6.154 0.000 1 456 42 42 HIS HE1 H 7.618 0.000 1 457 42 42 HIS C C 174.240 0.000 1 458 42 42 HIS CA C 53.420 0.000 1 459 42 42 HIS CB C 33.030 0.000 1 460 42 42 HIS CD2 C 126.690 0.000 1 461 42 42 HIS CE1 C 139.270 0.000 1 462 42 42 HIS N N 116.140 0.000 1 463 43 43 THR H H 8.156 0.000 1 464 43 43 THR HA H 4.443 0.000 1 465 43 43 THR HB H 4.630 0.000 1 466 43 43 THR HG2 H 1.172 0.000 1 467 43 43 THR C C 175.710 0.000 1 468 43 43 THR CA C 61.190 0.000 1 469 43 43 THR CB C 69.350 0.000 1 470 43 43 THR CG2 C 23.262 0.000 1 471 43 43 THR N N 110.780 0.000 1 472 44 44 LEU H H 8.661 0.000 1 473 44 44 LEU HA H 4.218 0.000 1 474 44 44 LEU HB2 H 1.584 0.000 2 475 44 44 LEU HB3 H 1.550 0.000 2 476 44 44 LEU HD1 H 0.772 0.000 2 477 44 44 LEU HD2 H 0.805 0.000 2 478 44 44 LEU HG H 1.484 0.000 1 479 44 44 LEU C C 177.030 0.000 1 480 44 44 LEU CA C 56.180 0.000 1 481 44 44 LEU CB C 42.410 0.000 1 482 44 44 LEU CD1 C 23.782 0.000 1 483 44 44 LEU CD2 C 24.960 0.000 1 484 44 44 LEU CG C 27.446 0.000 1 485 44 44 LEU N N 120.040 0.000 1 486 45 45 GLU H H 7.557 0.000 1 487 45 45 GLU HA H 4.347 0.000 1 488 45 45 GLU HB2 H 1.956 0.000 2 489 45 45 GLU HB3 H 1.778 0.000 2 490 45 45 GLU HG2 H 2.125 0.000 1 491 45 45 GLU HG3 H 2.125 0.000 1 492 45 45 GLU C C 174.230 0.000 1 493 45 45 GLU CA C 54.760 0.000 1 494 45 45 GLU CB C 30.990 0.000 1 495 45 45 GLU CG C 36.099 0.000 1 496 45 45 GLU N N 116.830 0.000 1 497 46 46 SER H H 8.147 0.000 1 498 46 46 SER HA H 4.454 0.000 1 499 46 46 SER HB2 H 3.681 0.000 2 500 46 46 SER HB3 H 3.572 0.000 2 501 46 46 SER CA C 56.090 0.000 1 502 46 46 SER CB C 63.545 0.000 1 503 46 46 SER N N 115.340 0.000 1 504 47 47 PRO HA H 4.581 0.000 1 505 47 47 PRO HB2 H 2.269 0.000 2 506 47 47 PRO HB3 H 1.940 0.000 2 507 47 47 PRO HD2 H 3.430 0.000 1 508 47 47 PRO HD3 H 3.430 0.000 1 509 47 47 PRO HG2 H 1.876 0.000 2 510 47 47 PRO HG3 H 1.757 0.000 2 511 47 47 PRO C C 175.530 0.000 1 512 47 47 PRO CA C 61.830 0.000 1 513 47 47 PRO CB C 33.740 0.000 1 514 47 47 PRO CD C 50.750 0.000 1 515 47 47 PRO CG C 25.101 0.000 1 516 48 48 VAL H H 8.196 0.000 1 517 48 48 VAL HA H 3.479 0.000 1 518 48 48 VAL HB H 1.424 0.000 1 519 48 48 VAL HG1 H 0.182 0.000 2 520 48 48 VAL HG2 H 0.581 0.000 2 521 48 48 VAL C C 173.960 0.000 1 522 48 48 VAL CA C 63.210 0.000 1 523 48 48 VAL CB C 31.750 0.000 1 524 48 48 VAL CG1 C 21.268 0.000 1 525 48 48 VAL CG2 C 22.170 0.000 1 526 48 48 VAL N N 125.450 0.000 1 527 49 49 GLU H H 7.648 0.000 1 528 49 49 GLU HA H 4.376 0.000 1 529 49 49 GLU HB2 H 1.822 0.000 2 530 49 49 GLU HB3 H 1.757 0.000 2 531 49 49 GLU HG2 H 2.096 0.000 2 532 49 49 GLU HG3 H 1.999 0.000 2 533 49 49 GLU C C 174.460 0.000 1 534 49 49 GLU CA C 53.270 0.000 1 535 49 49 GLU CB C 33.310 0.000 1 536 49 49 GLU CG C 36.358 0.000 1 537 49 49 GLU N N 123.100 0.000 1 538 50 50 PHE H H 7.973 0.000 1 539 50 50 PHE HA H 5.660 0.000 1 540 50 50 PHE HB2 H 3.165 0.000 2 541 50 50 PHE HB3 H 2.854 0.000 2 542 50 50 PHE HD1 H 7.072 0.000 1 543 50 50 PHE HD2 H 7.072 0.000 1 544 50 50 PHE HE1 H 6.629 0.000 1 545 50 50 PHE HE2 H 6.629 0.000 1 546 50 50 PHE HZ H 6.960 0.000 1 547 50 50 PHE C C 175.230 0.000 1 548 50 50 PHE CA C 55.780 0.000 1 549 50 50 PHE CB C 41.120 0.000 1 550 50 50 PHE CD1 C 131.825 0.000 1 551 50 50 PHE CE1 C 130.520 0.000 1 552 50 50 PHE CZ C 128.224 0.000 1 553 50 50 PHE N N 118.100 0.000 1 554 51 51 HIS H H 9.077 0.000 1 555 51 51 HIS HA H 5.797 0.000 1 556 51 51 HIS HB2 H 3.050 0.000 2 557 51 51 HIS HB3 H 2.875 0.000 2 558 51 51 HIS HD2 H 6.710 0.000 1 559 51 51 HIS HE1 H 7.790 0.000 1 560 51 51 HIS C C 173.220 0.000 1 561 51 51 HIS CA C 53.530 0.000 1 562 51 51 HIS CB C 33.580 0.000 1 563 51 51 HIS CD2 C 117.000 0.000 1 564 51 51 HIS CE1 C 137.630 0.000 1 565 51 51 HIS N N 118.850 0.000 1 566 52 52 LEU H H 8.567 0.000 1 567 52 52 LEU HA H 4.994 0.000 1 568 52 52 LEU HB2 H 1.787 0.000 2 569 52 52 LEU HB3 H 1.337 0.000 2 570 52 52 LEU HD1 H 0.930 0.000 2 571 52 52 LEU HD2 H 0.776 0.000 2 572 52 52 LEU HG H 1.478 0.000 1 573 52 52 LEU C C 175.800 0.000 1 574 52 52 LEU CA C 54.490 0.000 1 575 52 52 LEU CB C 45.520 0.000 1 576 52 52 LEU CD1 C 23.050 0.000 1 577 52 52 LEU CD2 C 26.181 0.000 1 578 52 52 LEU CG C 27.741 0.000 1 579 52 52 LEU N N 122.060 0.000 1 580 53 53 ASP H H 10.277 0.000 1 581 53 53 ASP HA H 4.378 0.000 1 582 53 53 ASP HB2 H 2.975 0.000 2 583 53 53 ASP HB3 H 2.701 0.000 2 584 53 53 ASP C C 175.740 0.000 1 585 53 53 ASP CA C 55.440 0.000 1 586 53 53 ASP CB C 39.020 0.000 1 587 53 53 ASP N N 129.910 0.000 1 588 54 54 GLY H H 9.092 0.000 1 589 54 54 GLY HA2 H 3.519 0.000 2 590 54 54 GLY HA3 H 4.093 0.000 2 591 54 54 GLY C C 173.390 0.000 1 592 54 54 GLY CA C 45.050 0.000 1 593 54 54 GLY N N 104.310 0.000 1 594 55 55 GLU H H 7.858 0.000 1 595 55 55 GLU HA H 4.486 0.000 1 596 55 55 GLU HB2 H 2.004 0.000 2 597 55 55 GLU HB3 H 1.862 0.000 2 598 55 55 GLU HG2 H 2.095 0.000 2 599 55 55 GLU HG3 H 2.237 0.000 2 600 55 55 GLU C C 174.950 0.000 1 601 55 55 GLU CA C 54.450 0.000 1 602 55 55 GLU CB C 31.710 0.000 1 603 55 55 GLU CG C 35.958 0.000 1 604 55 55 GLU N N 121.610 0.000 1 605 56 56 VAL H H 8.437 0.000 1 606 56 56 VAL HA H 4.430 0.000 1 607 56 56 VAL HB H 1.846 0.000 1 608 56 56 VAL HG1 H 0.853 0.000 2 609 56 56 VAL HG2 H 0.728 0.000 2 610 56 56 VAL C C 175.840 0.000 1 611 56 56 VAL CA C 62.120 0.000 1 612 56 56 VAL CB C 31.700 0.000 1 613 56 56 VAL CG1 C 21.145 0.000 1 614 56 56 VAL CG2 C 21.552 0.000 1 615 56 56 VAL N N 124.290 0.000 1 616 57 57 LEU H H 8.691 0.000 1 617 57 57 LEU HA H 4.745 0.000 1 618 57 57 LEU HB2 H 1.523 0.000 2 619 57 57 LEU HB3 H 1.337 0.000 2 620 57 57 LEU HD1 H 0.750 0.000 2 621 57 57 LEU HD2 H 0.710 0.000 2 622 57 57 LEU HG H 1.625 0.000 1 623 57 57 LEU C C 176.220 0.000 1 624 57 57 LEU CA C 53.180 0.000 1 625 57 57 LEU CB C 45.430 0.000 1 626 57 57 LEU CD1 C 25.540 0.000 1 627 57 57 LEU CD2 C 24.075 0.000 1 628 57 57 LEU CG C 26.713 0.000 1 629 57 57 LEU N N 128.470 0.000 1 630 58 58 SER H H 8.034 0.000 1 631 58 58 SER HA H 4.487 0.000 1 632 58 58 SER HB2 H 4.324 0.000 2 633 58 58 SER HB3 H 3.994 0.000 2 634 58 58 SER C C 174.040 0.000 1 635 58 58 SER CA C 56.700 0.000 1 636 58 58 SER CB C 64.300 0.000 1 637 58 58 SER N N 117.960 0.000 1 638 59 59 LEU H H 9.345 0.000 1 639 59 59 LEU HA H 3.732 0.000 1 640 59 59 LEU HB2 H 1.823 0.000 2 641 59 59 LEU HB3 H 1.398 0.000 2 642 59 59 LEU HD1 H 0.579 0.000 2 643 59 59 LEU HD2 H 0.004 0.000 2 644 59 59 LEU HG H 1.102 0.000 1 645 59 59 LEU C C 177.310 0.000 1 646 59 59 LEU CA C 58.060 0.000 1 647 59 59 LEU CB C 41.170 0.000 1 648 59 59 LEU CD1 C 26.129 0.000 1 649 59 59 LEU CD2 C 23.115 0.000 1 650 59 59 LEU CG C 26.519 0.000 1 651 59 59 LEU N N 122.080 0.000 1 652 60 60 ASP H H 8.309 0.000 1 653 60 60 ASP HA H 4.057 0.000 1 654 60 60 ASP HB2 H 2.431 0.000 2 655 60 60 ASP HB3 H 2.375 0.000 2 656 60 60 ASP C C 178.660 0.000 1 657 60 60 ASP CA C 57.250 0.000 1 658 60 60 ASP CB C 40.080 0.000 1 659 60 60 ASP N N 115.680 0.000 1 660 61 61 LYS H H 7.622 0.000 1 661 61 61 LYS HA H 3.938 0.000 1 662 61 61 LYS HB2 H 1.755 0.000 1 663 61 61 LYS HB3 H 1.755 0.000 1 664 61 61 LYS HD2 H 1.640 0.000 1 665 61 61 LYS HD3 H 1.640 0.000 1 666 61 61 LYS HG2 H 1.338 0.000 1 667 61 61 LYS HG3 H 1.338 0.000 1 668 61 61 LYS C C 178.890 0.000 1 669 61 61 LYS CA C 58.550 0.000 1 670 61 61 LYS CB C 32.000 0.000 1 671 61 61 LYS CD C 28.914 0.000 1 672 61 61 LYS CG C 25.687 0.000 1 673 61 61 LYS N N 121.240 0.000 1 674 62 62 LEU H H 8.719 0.000 1 675 62 62 LEU HA H 3.681 0.000 1 676 62 62 LEU HB2 H 0.977 0.000 2 677 62 62 LEU HB3 H 1.613 0.000 2 678 62 62 LEU HD1 H -0.081 0.000 2 679 62 62 LEU HD2 H 0.442 0.000 2 680 62 62 LEU HG H 0.882 0.000 1 681 62 62 LEU C C 177.600 0.000 1 682 62 62 LEU CA C 58.020 0.000 1 683 62 62 LEU CB C 40.290 0.000 1 684 62 62 LEU CD1 C 25.251 0.000 1 685 62 62 LEU CD2 C 24.382 0.000 1 686 62 62 LEU CG C 26.448 0.000 1 687 62 62 LEU N N 121.260 0.000 1 688 63 63 LYS H H 8.207 0.000 1 689 63 63 LYS HA H 3.339 0.000 1 690 63 63 LYS HB2 H 1.587 0.000 1 691 63 63 LYS HB3 H 1.587 0.000 1 692 63 63 LYS HD2 H 1.203 0.000 2 693 63 63 LYS HD3 H 1.216 0.000 2 694 63 63 LYS HE2 H 2.219 0.000 2 695 63 63 LYS HE3 H 2.445 0.000 2 696 63 63 LYS HG2 H 1.029 0.000 2 697 63 63 LYS HG3 H 0.656 0.000 2 698 63 63 LYS C C 179.160 0.000 1 699 63 63 LYS CA C 60.640 0.000 1 700 63 63 LYS CB C 31.570 0.000 1 701 63 63 LYS CD C 29.391 0.000 1 702 63 63 LYS CE C 41.441 0.000 1 703 63 63 LYS CG C 26.197 0.000 1 704 63 63 LYS N N 115.470 0.000 1 705 64 64 SER H H 7.355 0.000 1 706 64 64 SER HA H 4.155 0.000 1 707 64 64 SER HB2 H 3.872 0.000 1 708 64 64 SER HB3 H 3.872 0.000 1 709 64 64 SER C C 176.080 0.000 1 710 64 64 SER CA C 61.160 0.000 1 711 64 64 SER CB C 62.530 0.000 1 712 64 64 SER N N 113.400 0.000 1 713 65 65 LEU H H 7.775 0.000 1 714 65 65 LEU HA H 4.179 0.000 1 715 65 65 LEU HB2 H 1.623 0.000 2 716 65 65 LEU HB3 H 1.468 0.000 2 717 65 65 LEU HD1 H 0.765 0.000 2 718 65 65 LEU HD2 H 0.720 0.000 2 719 65 65 LEU HG H 1.630 0.000 1 720 65 65 LEU C C 178.180 0.000 1 721 65 65 LEU CA C 56.680 0.000 1 722 65 65 LEU CB C 41.880 0.000 1 723 65 65 LEU CD1 C 25.690 0.000 1 724 65 65 LEU CD2 C 24.052 0.000 1 725 65 65 LEU CG C 27.100 0.000 1 726 65 65 LEU N N 123.110 0.000 1 727 66 66 LEU H H 7.512 0.000 1 728 66 66 LEU HA H 4.090 0.000 1 729 66 66 LEU HB2 H 1.345 0.000 2 730 66 66 LEU HB3 H 1.455 0.000 2 731 66 66 LEU HD1 H -0.035 0.000 2 732 66 66 LEU HD2 H -0.798 0.000 2 733 66 66 LEU HG H 1.291 0.000 1 734 66 66 LEU C C 176.310 0.000 1 735 66 66 LEU CA C 55.130 0.000 1 736 66 66 LEU CB C 41.780 0.000 1 737 66 66 LEU CD1 C 25.485 0.000 1 738 66 66 LEU CD2 C 20.288 0.000 1 739 66 66 LEU CG C 25.472 0.000 1 740 66 66 LEU N N 118.180 0.000 1 741 67 67 SER H H 7.190 0.000 1 742 67 67 SER HA H 4.100 0.000 1 743 67 67 SER HB2 H 3.883 0.000 1 744 67 67 SER HB3 H 3.883 0.000 1 745 67 67 SER CA C 60.780 0.000 1 746 67 67 SER CB C 64.672 0.000 1 747 67 67 SER N N 118.200 0.000 1 stop_ save_