data_16153 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the transcription repressor SvtR08 (gp08) from the hyperthermophilic archaeal virus SIRV1 ; _BMRB_accession_number 16153 _BMRB_flat_file_name bmr16153.str _Entry_type original _Submission_date 2009-01-30 _Accession_date 2009-01-30 _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 Guilliere Florence . . 2 Kessler Alexandra . . 3 Peixeiro Nuno . . 4 Sezonov Guennadi . . 5 Prangishvili David . . 6 Delepierre Muriel . . 7 Guijarro 'J. Inaki' I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 261 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-08-28 update BMRB 'complete entry citation' 2009-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, function and targets of the transcriptional regulator SvtR from the hyperthermophilic archaeal virus SIRV1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19535331 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guilliere Florence . . 2 Peixeiro Nuno . . 3 Kessler Alexandra . . 4 Raynal Bertrand . . 5 Desnoues Nicole . . 6 Keller Jenny . . 7 Delepierre Muriel . . 8 Prangishvili David . . 9 Sezonov Guennadi . . 10 Guijarro 'J. Inaki' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 284 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22222 _Page_last 22237 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SvtR08 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $svtr08 entity_2 $svtr08 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_svtr08 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common svtr08 _Molecular_mass 6620.74 _Mol_thiol_state 'all free' loop_ _Biological_function 'transcription repressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQTQEQSQKKKQKAVFGIYM DKDLKTRLKVYCAKNNLQLT QAIEEAIKEYLQKRNG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 THR 4 GLN 5 GLU 6 GLN 7 SER 8 GLN 9 LYS 10 LYS 11 LYS 12 GLN 13 LYS 14 ALA 15 VAL 16 PHE 17 GLY 18 ILE 19 TYR 20 MET 21 ASP 22 LYS 23 ASP 24 LEU 25 LYS 26 THR 27 ARG 28 LEU 29 LYS 30 VAL 31 TYR 32 CYS 33 ALA 34 LYS 35 ASN 36 ASN 37 LEU 38 GLN 39 LEU 40 THR 41 GLN 42 ALA 43 ILE 44 GLU 45 GLU 46 ALA 47 ILE 48 LYS 49 GLU 50 TYR 51 LEU 52 GLN 53 LYS 54 ARG 55 ASN 56 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 PDB 2KEL "Structure Of The Transcription Regulator Svtr From The Hyperthermophilic Archaeal Virus Sirv1" 100.00 56 100.00 100.00 2.60e-30 EMBL CAC93963 "hypothetical protein [Sulfolobus islandicus rod-shaped virus 1]" 100.00 56 100.00 100.00 2.60e-30 EMBL CAG38828 "hypothetical protein [Sulfolobus islandicus rudivirus 1 variant XX]" 100.00 56 100.00 100.00 2.60e-30 REF NP_666596 "hypothetical protein SIRV1gp08 [Sulfolobus islandicus rod-shaped virus 1]" 100.00 56 100.00 100.00 2.60e-30 SP Q8QL46 "RecName: Full=Uncharacterized protein 56B" 100.00 56 100.00 100.00 2.60e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $svtr08 'Sulfolobus virus SIRV1' 00.083.0.01.001 157898 . . Sulfolobus "virus SIRV1" gp08 'Variant VIII' 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 $svtr08 'recombinant technology' . Escherichia coli 'BL21 DE3' pET30a 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 $svtr08 1.6 mM 'natural abundance' 'sodium acetate' 20 mM [U-2H] D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $svtr08 1.2 mM 'natural abundance' 'sodium acetate' 20 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $svtr08 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 20 mM [U-2H] D2O 12 % 'natural abundance' H2O 88 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $svtr08 2.9 mM '50%[U-98% 13C; U-98% 15N]; 50% natural abundance' 'sodium acetate' 20 mM [U-2H] D2O 12 % 'natural abundance' H2O 88 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $svtr08 1.7 mM '[U-98% 15N]' 'sodium acetate' 20 mM [U-2H] D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'nOe assignment' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_DOUBLY-FILTERED_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D DOUBLY-FILTERED 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1.0 . 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-13C NOESY' '3D DOUBLY-FILTERED 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLN HA H 4.493 0.02 1 2 2 2 GLN HB2 H 1.994 0.02 2 3 2 2 GLN HB3 H 2.104 0.02 2 4 2 2 GLN HE21 H 6.853 0.02 1 5 2 2 GLN HE22 H 7.546 0.02 1 6 2 2 GLN HG2 H 2.356 0.02 1 7 2 2 GLN HG3 H 2.356 0.02 1 8 2 2 GLN C C 175.800 0.4 1 9 2 2 GLN CA C 55.900 0.4 1 10 2 2 GLN CB C 29.780 0.4 1 11 2 2 GLN CG C 33.743 0.4 1 12 2 2 GLN NE2 N 112.299 0.25 1 13 3 3 THR H H 8.411 0.02 1 14 3 3 THR HA H 4.310 0.02 1 15 3 3 THR HB H 4.263 0.02 1 16 3 3 THR HG2 H 1.209 0.02 1 17 3 3 THR C C 174.600 0.4 1 18 3 3 THR CA C 62.010 0.4 1 19 3 3 THR CB C 69.860 0.4 1 20 3 3 THR CG2 C 21.751 0.4 1 21 3 3 THR N N 116.856 0.25 1 22 4 4 GLN H H 8.590 0.02 1 23 4 4 GLN HA H 4.315 0.02 1 24 4 4 GLN HB2 H 1.994 0.02 2 25 4 4 GLN HB3 H 2.090 0.02 2 26 4 4 GLN HG2 H 2.360 0.02 1 27 4 4 GLN HG3 H 2.360 0.02 1 28 4 4 GLN C C 176.300 0.4 1 29 4 4 GLN CA C 56.340 0.4 1 30 4 4 GLN CB C 29.310 0.4 1 31 4 4 GLN CG C 33.738 0.4 1 32 4 4 GLN N N 122.680 0.25 1 33 5 5 GLU H H 8.508 0.02 1 34 5 5 GLU HA H 4.202 0.02 1 35 5 5 GLU HB2 H 1.965 0.02 2 36 5 5 GLU HB3 H 2.010 0.02 2 37 5 5 GLU HG2 H 2.255 0.02 1 38 5 5 GLU HG3 H 2.255 0.02 1 39 5 5 GLU C C 177.100 0.4 1 40 5 5 GLU CA C 57.290 0.4 1 41 5 5 GLU CB C 30.110 0.4 1 42 5 5 GLU CG C 36.154 0.4 1 43 5 5 GLU N N 122.461 0.25 1 44 6 6 GLN H H 8.426 0.02 1 45 6 6 GLN HA H 4.271 0.02 1 46 6 6 GLN HB2 H 2.018 0.02 2 47 6 6 GLN HB3 H 2.117 0.02 2 48 6 6 GLN HG2 H 2.388 0.02 1 49 6 6 GLN HG3 H 2.388 0.02 1 50 6 6 GLN C C 176.700 0.4 1 51 6 6 GLN CA C 56.520 0.4 1 52 6 6 GLN CB C 29.180 0.4 1 53 6 6 GLN CG C 33.817 0.4 1 54 6 6 GLN N N 121.281 0.25 1 55 7 7 SER H H 8.320 0.02 1 56 7 7 SER HA H 4.331 0.02 1 57 7 7 SER HB2 H 3.869 0.02 2 58 7 7 SER HB3 H 3.895 0.02 2 59 7 7 SER C C 175.100 0.4 1 60 7 7 SER CA C 59.150 0.4 1 61 7 7 SER CB C 63.490 0.4 1 62 7 7 SER N N 116.400 0.25 1 63 8 8 GLN H H 8.328 0.02 1 64 8 8 GLN HA H 4.278 0.02 1 65 8 8 GLN HB2 H 1.973 0.02 2 66 8 8 GLN HB3 H 2.098 0.02 2 67 8 8 GLN HE21 H 6.912 0.02 1 68 8 8 GLN HE22 H 7.599 0.02 1 69 8 8 GLN HG2 H 2.373 0.02 1 70 8 8 GLN HG3 H 2.373 0.02 1 71 8 8 GLN C C 176.150 0.4 1 72 8 8 GLN CA C 56.392 0.4 1 73 8 8 GLN CB C 29.084 0.4 1 74 8 8 GLN CG C 33.734 0.4 1 75 8 8 GLN N N 121.734 0.25 1 76 8 8 GLN NE2 N 112.636 0.25 1 77 9 9 LYS H H 8.132 0.02 1 78 9 9 LYS HA H 4.220 0.02 1 79 9 9 LYS HB2 H 1.739 0.02 2 80 9 9 LYS HB3 H 1.820 0.02 2 81 9 9 LYS HD2 H 1.653 0.02 1 82 9 9 LYS HD3 H 1.653 0.02 1 83 9 9 LYS HE2 H 2.946 0.02 1 84 9 9 LYS HE3 H 2.946 0.02 1 85 9 9 LYS HG2 H 1.415 0.02 1 86 9 9 LYS HG3 H 1.415 0.02 1 87 9 9 LYS C C 176.600 0.4 1 88 9 9 LYS CA C 56.520 0.4 1 89 9 9 LYS CB C 32.850 0.4 1 90 9 9 LYS CD C 29.112 0.4 1 91 9 9 LYS CE C 42.109 0.4 1 92 9 9 LYS CG C 24.958 0.4 1 93 9 9 LYS N N 121.479 0.25 1 94 10 10 LYS H H 8.242 0.02 1 95 10 10 LYS HA H 4.296 0.02 1 96 10 10 LYS HB2 H 1.744 0.02 2 97 10 10 LYS HB3 H 1.830 0.02 2 98 10 10 LYS HD2 H 1.687 0.02 1 99 10 10 LYS HD3 H 1.687 0.02 1 100 10 10 LYS HE2 H 2.968 0.02 1 101 10 10 LYS HE3 H 2.968 0.02 1 102 10 10 LYS HG2 H 1.412 0.02 1 103 10 10 LYS HG3 H 1.412 0.02 1 104 10 10 LYS C C 176.500 0.4 1 105 10 10 LYS CA C 56.350 0.4 1 106 10 10 LYS CB C 32.930 0.4 1 107 10 10 LYS CD C 29.050 0.4 1 108 10 10 LYS CE C 42.450 0.4 1 109 10 10 LYS CG C 24.991 0.4 1 110 10 10 LYS N N 122.114 0.25 1 111 11 11 LYS H H 8.443 0.02 1 112 11 11 LYS HA H 4.291 0.02 1 113 11 11 LYS HB2 H 1.745 0.02 2 114 11 11 LYS HB3 H 1.790 0.02 2 115 11 11 LYS HD2 H 1.641 0.02 1 116 11 11 LYS HD3 H 1.641 0.02 1 117 11 11 LYS HE2 H 2.955 0.02 1 118 11 11 LYS HE3 H 2.955 0.02 1 119 11 11 LYS HG2 H 1.408 0.02 1 120 11 11 LYS HG3 H 1.408 0.02 1 121 11 11 LYS C C 176.800 0.4 1 122 11 11 LYS CA C 56.713 0.4 1 123 11 11 LYS CB C 32.724 0.4 1 124 11 11 LYS CD C 29.038 0.4 1 125 11 11 LYS CE C 41.991 0.4 1 126 11 11 LYS CG C 25.014 0.4 1 127 11 11 LYS N N 121.624 0.25 1 128 12 12 GLN H H 8.154 0.02 1 129 12 12 GLN HA H 4.247 0.02 1 130 12 12 GLN HB2 H 1.954 0.02 2 131 12 12 GLN HB3 H 2.060 0.02 2 132 12 12 GLN HG2 H 2.374 0.02 1 133 12 12 GLN HG3 H 2.374 0.02 1 134 12 12 GLN C C 175.800 0.4 1 135 12 12 GLN CA C 56.670 0.4 1 136 12 12 GLN CB C 33.855 0.4 1 137 12 12 GLN CG C 36.122 0.4 1 138 12 12 GLN N N 121.590 0.25 1 139 13 13 LYS H H 8.408 0.02 1 140 13 13 LYS HA H 4.538 0.02 1 141 13 13 LYS HB2 H 1.600 0.02 1 142 13 13 LYS HB3 H 1.600 0.02 1 143 13 13 LYS HD2 H 1.403 0.02 1 144 13 13 LYS HD3 H 1.403 0.02 1 145 13 13 LYS HE2 H 2.842 0.02 1 146 13 13 LYS HE3 H 2.842 0.02 1 147 13 13 LYS HG2 H 1.241 0.02 1 148 13 13 LYS HG3 H 1.241 0.02 1 149 13 13 LYS C C 175.500 0.4 1 150 13 13 LYS CA C 55.500 0.4 1 151 13 13 LYS CB C 34.580 0.4 1 152 13 13 LYS CD C 29.205 0.4 1 153 13 13 LYS CE C 42.884 0.4 1 154 13 13 LYS CG C 25.253 0.4 1 155 13 13 LYS N N 121.913 0.25 1 156 14 14 ALA H H 8.771 0.02 1 157 14 14 ALA HA H 4.581 0.02 1 158 14 14 ALA HB H 1.367 0.02 1 159 14 14 ALA C C 176.100 0.4 1 160 14 14 ALA CA C 51.250 0.4 1 161 14 14 ALA CB C 21.540 0.4 1 162 14 14 ALA N N 124.191 0.25 1 163 15 15 VAL H H 8.287 0.02 1 164 15 15 VAL HA H 4.405 0.02 1 165 15 15 VAL HB H 1.718 0.02 1 166 15 15 VAL HG1 H 0.656 0.02 2 167 15 15 VAL HG2 H 0.600 0.02 2 168 15 15 VAL C C 175.300 0.4 1 169 15 15 VAL CA C 61.530 0.4 1 170 15 15 VAL CB C 32.980 0.4 1 171 15 15 VAL CG1 C 20.393 0.4 2 172 15 15 VAL CG2 C 21.334 0.4 2 173 15 15 VAL N N 121.035 0.25 1 174 16 16 PHE H H 8.757 0.02 1 175 16 16 PHE HA H 4.770 0.02 1 176 16 16 PHE HB2 H 2.856 0.02 2 177 16 16 PHE HB3 H 3.064 0.02 2 178 16 16 PHE HD1 H 7.016 0.02 3 179 16 16 PHE HD2 H 7.016 0.02 3 180 16 16 PHE HE1 H 7.016 0.02 3 181 16 16 PHE HE2 H 7.016 0.02 3 182 16 16 PHE HZ H 7.016 0.02 1 183 16 16 PHE C C 173.200 0.4 1 184 16 16 PHE CA C 56.180 0.4 1 185 16 16 PHE CB C 40.820 0.4 1 186 16 16 PHE CD1 C 132.035 0.4 3 187 16 16 PHE CD2 C 132.035 0.4 3 188 16 16 PHE CE1 C 130.700 0.4 3 189 16 16 PHE CE2 C 130.700 0.4 3 190 16 16 PHE N N 126.504 0.25 1 191 17 17 GLY H H 8.305 0.02 1 192 17 17 GLY HA2 H 4.342 0.02 2 193 17 17 GLY HA3 H 3.240 0.02 2 194 17 17 GLY C C 172.682 0.4 1 195 17 17 GLY CA C 45.070 0.4 1 196 17 17 GLY N N 111.670 0.25 1 197 18 18 ILE H H 8.375 0.02 1 198 18 18 ILE HA H 4.245 0.02 1 199 18 18 ILE HB H 1.454 0.02 1 200 18 18 ILE HD1 H 0.673 0.02 1 201 18 18 ILE HG12 H 0.949 0.02 2 202 18 18 ILE HG13 H 1.142 0.02 2 203 18 18 ILE HG2 H 0.634 0.02 1 204 18 18 ILE C C 173.700 0.4 1 205 18 18 ILE CA C 59.240 0.4 1 206 18 18 ILE CB C 40.310 0.4 1 207 18 18 ILE CD1 C 13.681 0.4 1 208 18 18 ILE CG1 C 26.154 0.4 1 209 18 18 ILE CG2 C 18.203 0.4 1 210 18 18 ILE N N 120.812 0.25 1 211 19 19 TYR H H 8.293 0.02 1 212 19 19 TYR HA H 4.942 0.02 1 213 19 19 TYR HB2 H 2.641 0.02 2 214 19 19 TYR HB3 H 2.811 0.02 2 215 19 19 TYR HD1 H 6.922 0.02 3 216 19 19 TYR HD2 H 6.922 0.02 3 217 19 19 TYR HE1 H 6.696 0.02 3 218 19 19 TYR HE2 H 6.696 0.02 3 219 19 19 TYR C C 174.900 0.4 1 220 19 19 TYR CA C 56.730 0.4 1 221 19 19 TYR CB C 39.200 0.4 1 222 19 19 TYR CD1 C 132.942 0.4 3 223 19 19 TYR CD2 C 132.942 0.4 3 224 19 19 TYR CE1 C 118.260 0.4 3 225 19 19 TYR CE2 C 118.260 0.4 3 226 19 19 TYR N N 123.869 0.25 1 227 20 20 MET H H 8.513 0.02 1 228 20 20 MET HA H 4.727 0.02 1 229 20 20 MET HB2 H 1.827 0.02 2 230 20 20 MET HB3 H 1.912 0.02 2 231 20 20 MET HE H 1.662 0.02 1 232 20 20 MET HG2 H 2.433 0.02 2 233 20 20 MET HG3 H 2.527 0.02 2 234 20 20 MET C C 174.100 0.4 1 235 20 20 MET CA C 54.350 0.4 1 236 20 20 MET CB C 37.450 0.4 1 237 20 20 MET CE C 16.783 0.4 1 238 20 20 MET CG C 31.390 0.4 1 239 20 20 MET N N 120.765 0.25 1 240 21 21 ASP H H 9.139 0.02 1 241 21 21 ASP HA H 4.418 0.02 1 242 21 21 ASP HB2 H 2.563 0.02 2 243 21 21 ASP HB3 H 2.738 0.02 2 244 21 21 ASP C C 176.600 0.4 1 245 21 21 ASP CA C 55.560 0.4 1 246 21 21 ASP CB C 42.910 0.4 1 247 21 21 ASP N N 125.274 0.25 1 248 22 22 LYS H H 8.821 0.02 1 249 22 22 LYS HA H 3.851 0.02 1 250 22 22 LYS HB2 H 1.770 0.02 1 251 22 22 LYS HB3 H 1.770 0.02 1 252 22 22 LYS HD2 H 1.625 0.02 1 253 22 22 LYS HD3 H 1.625 0.02 1 254 22 22 LYS HE2 H 2.917 0.02 1 255 22 22 LYS HE3 H 2.917 0.02 1 256 22 22 LYS HG2 H 1.404 0.02 1 257 22 22 LYS HG3 H 1.404 0.02 1 258 22 22 LYS C C 178.200 0.4 1 259 22 22 LYS CA C 60.170 0.4 1 260 22 22 LYS CB C 32.780 0.4 1 261 22 22 LYS CD C 29.759 0.4 1 262 22 22 LYS CE C 42.435 0.4 1 263 22 22 LYS CG C 25.251 0.4 1 264 22 22 LYS N N 126.689 0.25 1 265 23 23 ASP H H 8.421 0.02 1 266 23 23 ASP HA H 4.454 0.02 1 267 23 23 ASP HB2 H 2.644 0.02 2 268 23 23 ASP HB3 H 2.765 0.02 2 269 23 23 ASP C C 178.700 0.4 1 270 23 23 ASP CA C 57.310 0.4 1 271 23 23 ASP CB C 40.200 0.4 1 272 23 23 ASP N N 120.894 0.25 1 273 24 24 LEU H H 8.079 0.02 1 274 24 24 LEU HA H 4.029 0.02 1 275 24 24 LEU HB2 H 1.612 0.02 2 276 24 24 LEU HB3 H 1.760 0.02 2 277 24 24 LEU HD1 H 0.916 0.02 1 278 24 24 LEU HD2 H 0.916 0.02 1 279 24 24 LEU HG H 1.612 0.02 1 280 24 24 LEU C C 177.900 0.4 1 281 24 24 LEU CA C 57.460 0.4 1 282 24 24 LEU CB C 42.000 0.4 1 283 24 24 LEU CD1 C 24.490 0.4 2 284 24 24 LEU CD2 C 25.925 0.4 2 285 24 24 LEU CG C 26.984 0.4 1 286 24 24 LEU N N 123.406 0.25 1 287 25 25 LYS H H 7.976 0.02 1 288 25 25 LYS HA H 3.666 0.02 1 289 25 25 LYS HB2 H 1.923 0.02 1 290 25 25 LYS HB3 H 1.923 0.02 1 291 25 25 LYS HD2 H 1.383 0.02 2 292 25 25 LYS HD3 H 1.599 0.02 2 293 25 25 LYS HE2 H 2.316 0.02 2 294 25 25 LYS HE3 H 2.489 0.02 2 295 25 25 LYS HG2 H 1.022 0.02 2 296 25 25 LYS HG3 H 1.159 0.02 2 297 25 25 LYS C C 178.200 0.4 1 298 25 25 LYS CA C 60.350 0.4 1 299 25 25 LYS CB C 31.870 0.4 1 300 25 25 LYS CD C 29.932 0.4 1 301 25 25 LYS CE C 41.920 0.4 1 302 25 25 LYS CG C 25.026 0.4 1 303 25 25 LYS N N 119.319 0.25 1 304 26 26 THR H H 8.193 0.02 1 305 26 26 THR HA H 3.803 0.02 1 306 26 26 THR HB H 4.349 0.02 1 307 26 26 THR HG2 H 1.247 0.02 1 308 26 26 THR C C 175.400 0.4 1 309 26 26 THR CA C 67.110 0.4 1 310 26 26 THR CB C 68.520 0.4 1 311 26 26 THR CG2 C 22.072 0.4 1 312 26 26 THR N N 116.606 0.25 1 313 27 27 ARG H H 8.032 0.02 1 314 27 27 ARG HA H 3.986 0.02 1 315 27 27 ARG HB2 H 1.835 0.02 2 316 27 27 ARG HB3 H 2.048 0.02 2 317 27 27 ARG HD2 H 3.265 0.02 1 318 27 27 ARG HD3 H 3.265 0.02 1 319 27 27 ARG HE H 8.323 0.02 1 320 27 27 ARG HG2 H 1.633 0.02 2 321 27 27 ARG HG3 H 1.914 0.02 2 322 27 27 ARG C C 179.900 0.4 1 323 27 27 ARG CA C 59.730 0.4 1 324 27 27 ARG CB C 31.850 0.4 1 325 27 27 ARG CD C 44.877 0.4 1 326 27 27 ARG CG C 26.795 0.4 1 327 27 27 ARG N N 121.054 0.25 1 328 27 27 ARG NE N 83.909 0.25 1 329 28 28 LEU H H 8.485 0.02 1 330 28 28 LEU HA H 4.270 0.02 1 331 28 28 LEU HB2 H 1.404 0.02 2 332 28 28 LEU HB3 H 2.066 0.02 2 333 28 28 LEU HD1 H 0.787 0.02 2 334 28 28 LEU HD2 H 0.905 0.02 2 335 28 28 LEU HG H 1.634 0.02 1 336 28 28 LEU C C 178.000 0.4 1 337 28 28 LEU CA C 58.090 0.4 1 338 28 28 LEU CB C 42.020 0.4 1 339 28 28 LEU CD1 C 26.468 0.4 2 340 28 28 LEU CD2 C 23.879 0.4 2 341 28 28 LEU CG C 26.468 0.4 1 342 28 28 LEU N N 121.174 0.25 1 343 29 29 LYS H H 8.699 0.02 1 344 29 29 LYS HA H 3.899 0.02 1 345 29 29 LYS HB2 H 2.012 0.02 1 346 29 29 LYS HB3 H 2.012 0.02 1 347 29 29 LYS HD2 H 1.675 0.02 1 348 29 29 LYS HD3 H 1.675 0.02 1 349 29 29 LYS HE2 H 2.938 0.02 1 350 29 29 LYS HE3 H 2.938 0.02 1 351 29 29 LYS HG2 H 1.446 0.02 1 352 29 29 LYS HG3 H 1.446 0.02 1 353 29 29 LYS C C 179.700 0.4 1 354 29 29 LYS CA C 60.760 0.4 1 355 29 29 LYS CB C 31.950 0.4 1 356 29 29 LYS CD C 29.590 0.4 1 357 29 29 LYS CE C 41.477 0.4 1 358 29 29 LYS CG C 24.943 0.4 1 359 29 29 LYS N N 121.221 0.25 1 360 30 30 VAL H H 8.616 0.02 1 361 30 30 VAL HA H 3.740 0.02 1 362 30 30 VAL HB H 2.157 0.02 1 363 30 30 VAL HG1 H 1.105 0.02 2 364 30 30 VAL HG2 H 1.008 0.02 2 365 30 30 VAL C C 178.100 0.4 1 366 30 30 VAL CA C 66.610 0.4 1 367 30 30 VAL CB C 32.040 0.4 1 368 30 30 VAL CG1 C 22.873 0.4 2 369 30 30 VAL CG2 C 21.096 0.4 2 370 30 30 VAL N N 121.029 0.25 1 371 31 31 TYR H H 7.998 0.02 1 372 31 31 TYR HA H 4.029 0.02 1 373 31 31 TYR HB2 H 3.200 0.02 2 374 31 31 TYR HB3 H 3.305 0.02 2 375 31 31 TYR HD1 H 7.077 0.02 3 376 31 31 TYR HD2 H 7.077 0.02 3 377 31 31 TYR HE1 H 6.816 0.02 3 378 31 31 TYR HE2 H 6.816 0.02 3 379 31 31 TYR C C 179.000 0.4 1 380 31 31 TYR CA C 62.830 0.4 1 381 31 31 TYR CB C 39.040 0.4 1 382 31 31 TYR CD1 C 132.268 0.4 3 383 31 31 TYR CD2 C 132.268 0.4 3 384 31 31 TYR CE1 C 119.155 0.4 3 385 31 31 TYR CE2 C 119.155 0.4 3 386 31 31 TYR N N 121.235 0.25 1 387 32 32 CYS H H 8.833 0.02 1 388 32 32 CYS HA H 3.889 0.02 1 389 32 32 CYS HB2 H 2.950 0.02 2 390 32 32 CYS HB3 H 3.342 0.02 2 391 32 32 CYS C C 176.800 0.4 1 392 32 32 CYS CA C 65.290 0.4 1 393 32 32 CYS CB C 26.040 0.4 1 394 32 32 CYS N N 118.092 0.25 1 395 33 33 ALA H H 8.238 0.02 1 396 33 33 ALA HA H 4.215 0.02 1 397 33 33 ALA HB H 1.525 0.02 1 398 33 33 ALA C C 180.900 0.4 1 399 33 33 ALA CA C 54.880 0.4 1 400 33 33 ALA CB C 18.010 0.4 1 401 33 33 ALA N N 122.005 0.25 1 402 34 34 LYS H H 7.883 0.02 1 403 34 34 LYS HA H 4.044 0.02 1 404 34 34 LYS HB2 H 1.745 0.02 1 405 34 34 LYS HB3 H 1.745 0.02 1 406 34 34 LYS HD2 H 1.617 0.02 1 407 34 34 LYS HD3 H 1.617 0.02 1 408 34 34 LYS HE2 H 2.924 0.02 1 409 34 34 LYS HE3 H 2.924 0.02 1 410 34 34 LYS HG2 H 1.377 0.02 2 411 34 34 LYS HG3 H 1.482 0.02 2 412 34 34 LYS C C 177.100 0.4 1 413 34 34 LYS CA C 58.490 0.4 1 414 34 34 LYS CB C 32.900 0.4 1 415 34 34 LYS CD C 29.375 0.4 1 416 34 34 LYS CE C 42.021 0.4 1 417 34 34 LYS CG C 25.144 0.4 1 418 34 34 LYS N N 117.252 0.25 1 419 35 35 ASN H H 7.122 0.02 1 420 35 35 ASN HA H 4.698 0.02 1 421 35 35 ASN HB2 H 1.823 0.02 2 422 35 35 ASN HB3 H 2.665 0.02 2 423 35 35 ASN HD21 H 6.256 0.02 1 424 35 35 ASN HD22 H 6.986 0.02 1 425 35 35 ASN C C 172.600 0.4 1 426 35 35 ASN CA C 53.490 0.4 1 427 35 35 ASN CB C 39.930 0.4 1 428 35 35 ASN CG C 176.950 0.4 1 429 35 35 ASN N N 113.516 0.25 1 430 35 35 ASN ND2 N 118.036 0.25 1 431 36 36 ASN H H 7.650 0.02 1 432 36 36 ASN HA H 4.364 0.02 1 433 36 36 ASN HB2 H 2.662 0.02 2 434 36 36 ASN HB3 H 3.067 0.02 2 435 36 36 ASN HD21 H 6.777 0.02 1 436 36 36 ASN HD22 H 7.551 0.02 1 437 36 36 ASN C C 173.600 0.4 1 438 36 36 ASN CA C 54.490 0.4 1 439 36 36 ASN CB C 37.050 0.4 1 440 36 36 ASN CG C 178.452 0.4 1 441 36 36 ASN N N 116.989 0.25 1 442 36 36 ASN ND2 N 112.569 0.25 1 443 37 37 LEU H H 8.356 0.02 1 444 37 37 LEU HA H 4.741 0.02 1 445 37 37 LEU HB2 H 1.448 0.02 2 446 37 37 LEU HB3 H 1.515 0.02 2 447 37 37 LEU HD1 H 0.922 0.02 2 448 37 37 LEU HD2 H 1.013 0.02 2 449 37 37 LEU HG H 1.515 0.02 1 450 37 37 LEU C C 177.100 0.4 1 451 37 37 LEU CA C 53.380 0.4 1 452 37 37 LEU CB C 46.170 0.4 1 453 37 37 LEU CD1 C 24.224 0.4 2 454 37 37 LEU CD2 C 26.167 0.4 2 455 37 37 LEU CG C 26.580 0.4 1 456 37 37 LEU N N 118.046 0.25 1 457 38 38 GLN H H 8.649 0.02 1 458 38 38 GLN HA H 4.436 0.02 1 459 38 38 GLN HB2 H 1.950 0.02 1 460 38 38 GLN HB3 H 1.950 0.02 1 461 38 38 GLN HE21 H 6.911 0.02 1 462 38 38 GLN HE22 H 7.659 0.02 1 463 38 38 GLN HG2 H 2.346 0.02 2 464 38 38 GLN HG3 H 2.495 0.02 2 465 38 38 GLN C C 177.400 0.4 1 466 38 38 GLN CA C 54.870 0.4 1 467 38 38 GLN CB C 29.490 0.4 1 468 38 38 GLN CD C 180.315 0.4 1 469 38 38 GLN CG C 33.837 0.4 1 470 38 38 GLN N N 120.404 0.25 1 471 38 38 GLN NE2 N 113.854 0.25 1 472 39 39 LEU H H 8.862 0.02 1 473 39 39 LEU HA H 4.288 0.02 1 474 39 39 LEU HB2 H 1.626 0.02 2 475 39 39 LEU HB3 H 1.781 0.02 2 476 39 39 LEU HD1 H 0.920 0.02 2 477 39 39 LEU HD2 H 0.868 0.02 2 478 39 39 LEU HG H 1.738 0.02 1 479 39 39 LEU C C 178.800 0.4 1 480 39 39 LEU CA C 59.270 0.4 1 481 39 39 LEU CB C 42.190 0.4 1 482 39 39 LEU CD1 C 25.362 0.4 1 483 39 39 LEU CD2 C 25.362 0.4 1 484 39 39 LEU CG C 27.804 0.4 1 485 39 39 LEU N N 126.026 0.25 1 486 40 40 THR H H 8.408 0.02 1 487 40 40 THR HA H 3.819 0.02 1 488 40 40 THR HB H 4.154 0.02 1 489 40 40 THR HG2 H 1.307 0.02 1 490 40 40 THR C C 175.700 0.4 1 491 40 40 THR CA C 66.760 0.4 1 492 40 40 THR CB C 68.620 0.4 1 493 40 40 THR CG2 C 22.212 0.4 1 494 40 40 THR N N 110.087 0.25 1 495 41 41 GLN H H 6.817 0.02 1 496 41 41 GLN HA H 4.192 0.02 1 497 41 41 GLN HB2 H 2.187 0.02 2 498 41 41 GLN HB3 H 2.294 0.02 2 499 41 41 GLN HE21 H 6.915 0.02 1 500 41 41 GLN HE22 H 7.742 0.02 1 501 41 41 GLN HG2 H 2.435 0.02 1 502 41 41 GLN HG3 H 2.435 0.02 1 503 41 41 GLN C C 178.000 0.4 1 504 41 41 GLN CA C 58.650 0.4 1 505 41 41 GLN CB C 28.850 0.4 1 506 41 41 GLN CG C 34.124 0.4 1 507 41 41 GLN N N 119.955 0.25 1 508 41 41 GLN NE2 N 112.659 0.25 1 509 42 42 ALA H H 7.755 0.02 1 510 42 42 ALA HA H 4.002 0.02 1 511 42 42 ALA HB H 1.412 0.02 1 512 42 42 ALA C C 178.300 0.4 1 513 42 42 ALA CA C 55.190 0.4 1 514 42 42 ALA CB C 19.570 0.4 1 515 42 42 ALA N N 121.978 0.25 1 516 43 43 ILE H H 8.118 0.02 1 517 43 43 ILE HA H 3.184 0.02 1 518 43 43 ILE HB H 1.810 0.02 1 519 43 43 ILE HD1 H 0.745 0.02 1 520 43 43 ILE HG12 H 0.905 0.02 1 521 43 43 ILE HG13 H 0.905 0.02 1 522 43 43 ILE HG2 H 0.694 0.02 1 523 43 43 ILE C C 177.300 0.4 1 524 43 43 ILE CA C 65.600 0.4 1 525 43 43 ILE CB C 37.550 0.4 1 526 43 43 ILE CD1 C 13.835 0.4 1 527 43 43 ILE CG2 C 17.063 0.4 1 528 43 43 ILE N N 115.574 0.25 1 529 44 44 GLU H H 7.990 0.02 1 530 44 44 GLU HA H 3.678 0.02 1 531 44 44 GLU HB2 H 2.140 0.02 2 532 44 44 GLU HB3 H 2.184 0.02 2 533 44 44 GLU HG2 H 1.978 0.02 2 534 44 44 GLU HG3 H 2.603 0.02 2 535 44 44 GLU C C 178.400 0.4 1 536 44 44 GLU CA C 61.090 0.4 1 537 44 44 GLU CB C 29.630 0.4 1 538 44 44 GLU CG C 38.204 0.4 1 539 44 44 GLU N N 118.630 0.25 1 540 45 45 GLU H H 8.110 0.02 1 541 45 45 GLU HA H 3.939 0.02 1 542 45 45 GLU HB2 H 2.117 0.02 1 543 45 45 GLU HB3 H 2.117 0.02 1 544 45 45 GLU HG2 H 2.409 0.02 2 545 45 45 GLU HG3 H 2.527 0.02 2 546 45 45 GLU C C 178.600 0.4 1 547 45 45 GLU CA C 59.650 0.4 1 548 45 45 GLU CB C 29.730 0.4 1 549 45 45 GLU CG C 36.340 0.4 1 550 45 45 GLU N N 118.927 0.25 1 551 46 46 ALA H H 8.363 0.02 1 552 46 46 ALA HA H 3.859 0.02 1 553 46 46 ALA HB H 0.931 0.02 1 554 46 46 ALA C C 181.500 0.4 1 555 46 46 ALA CA C 55.080 0.4 1 556 46 46 ALA CB C 17.090 0.4 1 557 46 46 ALA N N 120.991 0.25 1 558 47 47 ILE H H 8.496 0.02 1 559 47 47 ILE HA H 3.447 0.02 1 560 47 47 ILE HB H 1.942 0.02 1 561 47 47 ILE HD1 H 0.599 0.02 1 562 47 47 ILE HG12 H 0.902 0.02 2 563 47 47 ILE HG13 H 1.645 0.02 2 564 47 47 ILE HG2 H 0.804 0.02 1 565 47 47 ILE C C 177.000 0.4 1 566 47 47 ILE CA C 65.110 0.4 1 567 47 47 ILE CB C 37.522 0.4 1 568 47 47 ILE CD1 C 13.689 0.4 1 569 47 47 ILE CG1 C 29.030 0.4 1 570 47 47 ILE CG2 C 18.592 0.4 1 571 47 47 ILE N N 120.499 0.25 1 572 48 48 LYS H H 8.546 0.02 1 573 48 48 LYS HA H 3.763 0.02 1 574 48 48 LYS HB2 H 1.952 0.02 2 575 48 48 LYS HB3 H 1.685 0.02 2 576 48 48 LYS HD2 H 1.685 0.02 1 577 48 48 LYS HD3 H 1.685 0.02 1 578 48 48 LYS HE2 H 2.895 0.02 1 579 48 48 LYS HE3 H 2.895 0.02 1 580 48 48 LYS HG2 H 1.280 0.02 1 581 48 48 LYS HG3 H 1.280 0.02 1 582 48 48 LYS C C 179.400 0.4 1 583 48 48 LYS CA C 61.430 0.4 1 584 48 48 LYS CB C 32.340 0.4 1 585 48 48 LYS CD C 29.739 0.4 1 586 48 48 LYS CE C 41.715 0.4 1 587 48 48 LYS CG C 26.624 0.4 1 588 48 48 LYS N N 121.030 0.25 1 589 49 49 GLU H H 8.518 0.02 1 590 49 49 GLU HA H 3.979 0.02 1 591 49 49 GLU HB2 H 2.107 0.02 1 592 49 49 GLU HB3 H 2.107 0.02 1 593 49 49 GLU HG2 H 2.299 0.02 2 594 49 49 GLU HG3 H 2.735 0.02 2 595 49 49 GLU C C 178.400 0.4 1 596 49 49 GLU CA C 60.230 0.4 1 597 49 49 GLU CB C 29.960 0.4 1 598 49 49 GLU CG C 37.406 0.4 1 599 49 49 GLU N N 118.574 0.25 1 600 50 50 TYR H H 7.980 0.02 1 601 50 50 TYR HA H 4.160 0.02 1 602 50 50 TYR HB2 H 3.141 0.02 1 603 50 50 TYR HB3 H 3.141 0.02 1 604 50 50 TYR HD1 H 6.625 0.02 3 605 50 50 TYR HD2 H 6.625 0.02 3 606 50 50 TYR HE1 H 6.417 0.02 3 607 50 50 TYR HE2 H 6.417 0.02 3 608 50 50 TYR C C 178.000 0.4 1 609 50 50 TYR CA C 60.670 0.4 1 610 50 50 TYR CB C 39.550 0.4 1 611 50 50 TYR CD1 C 132.165 0.4 3 612 50 50 TYR CD2 C 132.165 0.4 3 613 50 50 TYR CE1 C 117.790 0.4 3 614 50 50 TYR CE2 C 117.790 0.4 3 615 50 50 TYR N N 121.810 0.25 1 616 51 51 LEU H H 8.342 0.02 1 617 51 51 LEU HA H 3.464 0.02 1 618 51 51 LEU HB2 H 1.073 0.02 2 619 51 51 LEU HB3 H 1.750 0.02 2 620 51 51 LEU HD1 H 0.465 0.02 2 621 51 51 LEU HD2 H 0.645 0.02 2 622 51 51 LEU HG H 1.807 0.02 1 623 51 51 LEU C C 179.600 0.4 1 624 51 51 LEU CA C 57.140 0.4 1 625 51 51 LEU CB C 41.780 0.4 1 626 51 51 LEU CD1 C 22.122 0.4 2 627 51 51 LEU CD2 C 26.431 0.4 2 628 51 51 LEU CG C 26.439 0.4 1 629 51 51 LEU N N 117.934 0.25 1 630 52 52 GLN H H 8.397 0.02 1 631 52 52 GLN HA H 4.052 0.02 1 632 52 52 GLN HB2 H 2.097 0.02 2 633 52 52 GLN HB3 H 2.196 0.02 2 634 52 52 GLN HE21 H 6.868 0.02 1 635 52 52 GLN HE22 H 7.469 0.02 1 636 52 52 GLN HG2 H 2.364 0.02 2 637 52 52 GLN HG3 H 2.452 0.02 2 638 52 52 GLN C C 179.500 0.4 1 639 52 52 GLN CA C 59.140 0.4 1 640 52 52 GLN CB C 28.230 0.4 1 641 52 52 GLN CD C 178.535 0.4 1 642 52 52 GLN CG C 33.840 0.4 1 643 52 52 GLN N N 120.458 0.25 1 644 52 52 GLN NE2 N 111.517 0.25 1 645 53 53 LYS H H 7.534 0.02 1 646 53 53 LYS HA H 4.038 0.02 1 647 53 53 LYS HB2 H 1.750 0.02 2 648 53 53 LYS HB3 H 1.829 0.02 2 649 53 53 LYS HD2 H 1.653 0.02 1 650 53 53 LYS HD3 H 1.653 0.02 1 651 53 53 LYS HE2 H 2.894 0.02 1 652 53 53 LYS HE3 H 2.894 0.02 1 653 53 53 LYS HG2 H 1.483 0.02 2 654 53 53 LYS HG3 H 1.363 0.02 2 655 53 53 LYS C C 176.900 0.4 1 656 53 53 LYS CA C 58.330 0.4 1 657 53 53 LYS CB C 32.720 0.4 1 658 53 53 LYS CD C 29.361 0.4 1 659 53 53 LYS CE C 42.006 0.4 1 660 53 53 LYS CG C 24.993 0.4 1 661 53 53 LYS N N 118.094 0.25 1 662 54 54 ARG H H 6.789 0.02 1 663 54 54 ARG HA H 4.155 0.02 1 664 54 54 ARG HB2 H 0.631 0.02 2 665 54 54 ARG HB3 H 2.097 0.02 2 666 54 54 ARG HD2 H 1.467 0.02 2 667 54 54 ARG HD3 H 2.539 0.02 2 668 54 54 ARG HE H 6.978 0.02 1 669 54 54 ARG HG2 H 1.135 0.02 2 670 54 54 ARG HG3 H 1.323 0.02 2 671 54 54 ARG C C 174.500 0.4 1 672 54 54 ARG CA C 55.560 0.4 1 673 54 54 ARG CB C 29.660 0.4 1 674 54 54 ARG CD C 41.065 0.4 1 675 54 54 ARG CG C 28.299 0.4 1 676 54 54 ARG N N 116.828 0.25 1 677 54 54 ARG NE N 87.217 0.25 1 678 55 55 ASN H H 7.651 0.02 1 679 55 55 ASN HA H 4.456 0.02 1 680 55 55 ASN HB2 H 2.792 0.02 2 681 55 55 ASN HB3 H 3.086 0.02 2 682 55 55 ASN HD21 H 6.804 0.02 1 683 55 55 ASN HD22 H 7.524 0.02 1 684 55 55 ASN C C 174.100 0.4 1 685 55 55 ASN CA C 54.760 0.4 1 686 55 55 ASN CB C 37.370 0.4 1 687 55 55 ASN CG C 178.484 0.4 1 688 55 55 ASN N N 115.626 0.25 1 689 55 55 ASN ND2 N 112.455 0.25 1 690 56 56 GLY H H 8.297 0.02 1 691 56 56 GLY HA2 H 3.108 0.02 2 692 56 56 GLY HA3 H 4.352 0.02 2 693 56 56 GLY CA C 45.540 0.4 1 694 56 56 GLY N N 112.201 0.25 1 stop_ save_