data_15409 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the cytoplasmic domain of the T cell receptor zeta chain ; _BMRB_accession_number 15409 _BMRB_flat_file_name bmr15409.str _Entry_type original _Submission_date 2007-07-30 _Accession_date 2007-07-30 _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 Jaravine Victor A. . 2 Zhuravleva Anastasia . . 3 Permi Perttu . . 4 Ibraghimov Ilgis . . 5 Orekhov Vladislav Yu . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 "13C chemical shifts" 321 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-04-08 update author 'complete entry citation' 2008-03-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Hyperdimensional NMR Spectroscopy with Nonlinear Sampling.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18311971 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaravine Victor A. . 2 Zhuravleva Anastasia . . 3 Permi Perttu . . 4 Ibraghimov Ilgis . . 5 Orekhov Vladislav . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 130 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3927 _Page_last 3936 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name zeta _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $T-cell_receptor_zeta-chain stop_ _System_molecular_weight 13157 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_T-cell_receptor_zeta-chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common T-cell_receptor_zeta-chain _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; GSLRVKFSRSADAPAYQQGQ NQLYNELNLGRREEYDVLDK RRGRDPEMGGKPRRKNPQEG LYNELQKDKMAEAYSEIGMK GERRRGKGHDGLYQGLSTAT KDTYDALHMQALPPR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LEU 4 ARG 5 VAL 6 LYS 7 PHE 8 SER 9 ARG 10 SER 11 ALA 12 ASP 13 ALA 14 PRO 15 ALA 16 TYR 17 GLN 18 GLN 19 GLY 20 GLN 21 ASN 22 GLN 23 LEU 24 TYR 25 ASN 26 GLU 27 LEU 28 ASN 29 LEU 30 GLY 31 ARG 32 ARG 33 GLU 34 GLU 35 TYR 36 ASP 37 VAL 38 LEU 39 ASP 40 LYS 41 ARG 42 ARG 43 GLY 44 ARG 45 ASP 46 PRO 47 GLU 48 MET 49 GLY 50 GLY 51 LYS 52 PRO 53 ARG 54 ARG 55 LYS 56 ASN 57 PRO 58 GLN 59 GLU 60 GLY 61 LEU 62 TYR 63 ASN 64 GLU 65 LEU 66 GLN 67 LYS 68 ASP 69 LYS 70 MET 71 ALA 72 GLU 73 ALA 74 TYR 75 SER 76 GLU 77 ILE 78 GLY 79 MET 80 LYS 81 GLY 82 GLU 83 ARG 84 ARG 85 ARG 86 GLY 87 LYS 88 GLY 89 HIS 90 ASP 91 GLY 92 LEU 93 TYR 94 GLN 95 GLY 96 LEU 97 SER 98 THR 99 ALA 100 THR 101 LYS 102 ASP 103 THR 104 TYR 105 ASP 106 ALA 107 LEU 108 HIS 109 MET 110 GLN 111 ALA 112 LEU 113 PRO 114 PRO 115 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 DBJ BAC87407 "unnamed protein product [Homo sapiens]" 53.91 322 98.39 98.39 7.91e-31 DBJ BAD97045 "T-cell receptor zeta chain isoform 2 precursor variant [Homo sapiens]" 98.26 163 99.12 100.00 2.52e-74 DBJ BAG36664 "unnamed protein product [Homo sapiens]" 98.26 163 100.00 100.00 8.97e-75 DBJ BAJ20574 "CD247 molecule [synthetic construct]" 99.13 164 99.12 99.12 5.34e-73 GB AAA60394 "T-cell receptor zeta chain [Homo sapiens]" 98.26 163 98.23 99.12 3.45e-73 GB AAD34640 "CD3 zeta chain [Sus scrofa]" 98.26 163 100.00 100.00 8.97e-75 GB AAF34793 "T-cell receptor zeta chain precursor [Homo sapiens]" 98.26 148 100.00 100.00 2.33e-74 GB AAH25703 "CD247 molecule [Homo sapiens]" 99.13 164 99.12 99.12 5.34e-73 GB AAY57330 "CD3Z antigen, zeta polypeptide (TiT3 complex) [Homo sapiens]" 99.13 164 99.12 99.12 5.34e-73 REF NP_000725 "T-cell surface glycoprotein CD3 zeta chain isoform 2 precursor [Homo sapiens]" 98.26 163 100.00 100.00 8.97e-75 REF NP_932170 "T-cell surface glycoprotein CD3 zeta chain isoform 1 precursor [Homo sapiens]" 99.13 164 99.12 99.12 5.34e-73 REF XP_001174731 "PREDICTED: T-cell surface glycoprotein CD3 zeta chain isoform X1 [Pan troglodytes]" 99.13 164 99.12 99.12 5.34e-73 REF XP_003258862 "PREDICTED: T-cell surface glycoprotein CD3 zeta chain isoform X2 [Nomascus leucogenys]" 99.13 164 98.25 98.25 2.62e-72 REF XP_003824647 "PREDICTED: T-cell surface glycoprotein CD3 zeta chain isoform X1 [Pan paniscus]" 99.13 164 99.12 99.12 5.34e-73 SP P20963 "RecName: Full=T-cell surface glycoprotein CD3 zeta chain; AltName: Full=T-cell receptor T3 zeta chain; AltName: CD_antigen=CD24" 99.13 164 99.12 99.12 5.34e-73 SP Q9XSJ9 "RecName: Full=T-cell surface glycoprotein CD3 zeta chain; AltName: Full=T-cell receptor T3 zeta chain; AltName: CD_antigen=CD24" 98.26 163 100.00 100.00 8.97e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $T-cell_receptor_zeta-chain Human 9606 Eukaryota Metazoa Homo sapiens 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 $T-cell_receptor_zeta-chain 'recombinant technology' . Escherichia coli BL21(DE3) pET32a(+) 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 $T-cell_receptor_zeta-chain 0.5 mM '[U-13C; U-15N]' H2O 90 % . D2O 10 % . 'Phosphate buffer' 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' processing stop_ _Details 'Rev 2006.303.16.07' save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638, USA ; . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_MDD _Saveframe_category software _Name MDD _Version 1.3 loop_ _Vendor _Address _Electronic_address '(MDDnmr) V.Orekhov, V.Jaravine' ; The Swedish NMR Centre at Goteborg University, Box 465, SE-405 30 Goteborg, Sweden ; . stop_ loop_ _Task 'data analysis' processing stop_ _Details 'Recursive MDD was applied to all data in the experimental set using Hyperdimensional Processing approach, as described in the associated paper.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'cold pulsed-gradient gradient triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_iHNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D iHNCA' _Sample_label $sample_1 save_ save_3D_iHN(CA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D iHN(CA)CB' _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' 0.02 . M pH 6.7 0.05 pH pressure 1 . atm temperature 288 0.5 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.858 internal indirect . . . 0.251449530 $citation_1 $citation_1 water H 1 protons ppm 4.858 internal direct . . . 1.0 $citation_1 $citation_1 water N 15 protons ppm 4.858 internal indirect . . . 0.101329118 $citation_1 $citation_1 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 '3D HNCO' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D iHNCA' '3D iHN(CA)CB' 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 'subunit 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 SER C C 174.41 0.10 1 2 2 2 SER CA C 58.19 0.10 1 3 2 2 SER CB C 64.01 0.10 1 4 3 3 LEU H H 8.46 0.01 1 5 3 3 LEU C C 177.21 0.10 1 6 3 3 LEU CA C 55.28 0.10 1 7 3 3 LEU CB C 42.41 0.10 1 8 3 3 LEU N N 124.59 0.10 1 9 4 4 ARG H H 8.43 0.01 1 10 4 4 ARG C C 176.09 0.10 1 11 4 4 ARG CA C 56.01 0.10 1 12 4 4 ARG CB C 30.70 0.10 1 13 4 4 ARG N N 123.01 0.10 1 14 5 5 VAL H H 8.15 0.01 1 15 5 5 VAL C C 175.80 0.10 1 16 5 5 VAL CA C 62.15 0.10 1 17 5 5 VAL CB C 32.95 0.10 1 18 5 5 VAL N N 121.96 0.10 1 19 6 6 LYS H H 8.35 0.01 1 20 6 6 LYS C C 175.96 0.10 1 21 6 6 LYS CA C 56.29 0.10 1 22 6 6 LYS CB C 33.27 0.10 1 23 6 6 LYS N N 125.25 0.10 1 24 7 7 PHE H H 8.32 0.01 1 25 7 7 PHE C C 175.50 0.10 1 26 7 7 PHE CA C 57.60 0.10 1 27 7 7 PHE CB C 39.81 0.10 1 28 7 7 PHE N N 122.07 0.10 1 29 8 8 SER H H 8.26 0.01 1 30 8 8 SER C C 174.00 0.10 1 31 8 8 SER CA C 57.95 0.10 1 32 8 8 SER CB C 64.01 0.10 1 33 8 8 SER N N 118.10 0.10 1 34 9 9 ARG H H 8.44 0.01 1 35 9 9 ARG C C 176.36 0.10 1 36 9 9 ARG CA C 56.06 0.10 1 37 9 9 ARG CB C 30.88 0.10 1 38 9 9 ARG N N 123.30 0.10 1 39 10 10 SER H H 8.43 0.01 1 40 10 10 SER C C 174.61 0.10 1 41 10 10 SER CA C 58.59 0.10 1 42 10 10 SER CB C 63.73 0.10 1 43 10 10 SER N N 117.71 0.10 1 44 11 11 ALA H H 8.44 0.01 1 45 11 11 ALA C C 177.39 0.10 1 46 11 11 ALA CA C 52.86 0.10 1 47 11 11 ALA CB C 19.11 0.10 1 48 11 11 ALA N N 125.74 0.10 1 49 12 12 ASP H H 8.15 0.01 1 50 12 12 ASP C C 175.53 0.10 1 51 12 12 ASP CA C 54.10 0.10 1 52 12 12 ASP CB C 41.11 0.10 1 53 12 12 ASP N N 118.51 0.10 1 54 13 13 ALA H H 7.99 0.01 1 55 13 13 ALA C C 175.33 0.10 1 56 13 13 ALA CA C 50.69 0.10 1 57 13 13 ALA CB C 18.19 0.10 1 58 13 13 ALA N N 124.95 0.10 1 59 14 14 PRO C C 176.73 0.10 1 60 14 14 PRO CA C 63.10 0.10 1 61 14 14 PRO CB C 32.05 0.10 1 62 15 15 ALA H H 8.38 0.01 1 63 15 15 ALA C C 177.69 0.10 1 64 15 15 ALA CA C 52.65 0.10 1 65 15 15 ALA CB C 19.08 0.10 1 66 15 15 ALA N N 123.74 0.10 1 67 16 16 TYR H H 8.06 0.01 1 68 16 16 TYR C C 175.81 0.10 1 69 16 16 TYR CA C 57.98 0.10 1 70 16 16 TYR CB C 38.71 0.10 1 71 16 16 TYR N N 118.93 0.10 1 72 17 17 GLN H H 8.16 0.01 1 73 17 17 GLN C C 175.53 0.10 1 74 17 17 GLN CA C 55.60 0.10 1 75 17 17 GLN CB C 29.58 0.10 1 76 17 17 GLN N N 122.36 0.10 1 77 18 18 GLN H H 8.36 0.01 1 78 18 18 GLN C C 176.66 0.10 1 79 18 18 GLN CA C 56.45 0.10 1 80 18 18 GLN CB C 29.21 0.10 1 81 18 18 GLN N N 121.66 0.10 1 82 19 19 GLY H H 8.51 0.01 1 83 19 19 GLY C C 174.37 0.10 1 84 19 19 GLY CA C 45.45 0.10 1 85 19 19 GLY N N 110.31 0.10 1 86 20 20 GLN H H 8.25 0.01 1 87 20 20 GLN C C 175.98 0.10 1 88 20 20 GLN CA C 56.04 0.10 1 89 20 20 GLN CB C 29.34 0.10 1 90 20 20 GLN N N 119.67 0.10 1 91 21 21 ASN H H 8.52 0.01 1 92 21 21 ASN C C 175.26 0.10 1 93 21 21 ASN CA C 53.61 0.10 1 94 21 21 ASN CB C 38.71 0.10 1 95 21 21 ASN N N 119.37 0.10 1 96 22 22 GLN C C 175.94 0.10 1 97 22 22 GLN CA C 56.31 0.10 1 98 22 22 GLN CB C 29.20 0.10 1 99 23 23 LEU H H 8.17 0.01 1 100 23 23 LEU C C 177.28 0.10 1 101 23 23 LEU CA C 55.59 0.10 1 102 23 23 LEU CB C 42.23 0.10 1 103 23 23 LEU N N 122.29 0.10 1 104 24 24 TYR H H 8.10 0.01 1 105 24 24 TYR C C 175.75 0.10 1 106 24 24 TYR CA C 58.22 0.10 1 107 24 24 TYR CB C 38.60 0.10 1 108 24 24 TYR N N 119.97 0.10 1 109 25 25 ASN H H 8.22 0.01 1 110 25 25 ASN C C 175.35 0.10 1 111 25 25 ASN CA C 53.45 0.10 1 112 25 25 ASN CB C 38.96 0.10 1 113 25 25 ASN N N 120.26 0.10 1 114 26 26 GLU H H 8.42 0.01 1 115 26 26 GLU C C 176.84 0.10 1 116 26 26 GLU CA C 57.33 0.10 1 117 26 26 GLU CB C 30.01 0.10 1 118 26 26 GLU N N 121.20 0.10 1 119 27 27 LEU H H 8.14 0.01 1 120 27 27 LEU C C 177.34 0.10 1 121 27 27 LEU CA C 55.64 0.10 1 122 27 27 LEU CB C 42.16 0.10 1 123 27 27 LEU N N 121.38 0.10 1 124 28 28 ASN H H 8.28 0.01 1 125 28 28 ASN C C 175.35 0.10 1 126 28 28 ASN CA C 53.38 0.10 1 127 28 28 ASN CB C 38.60 0.10 1 128 28 28 ASN N N 118.40 0.10 1 129 29 29 LEU H H 8.17 0.01 1 130 29 29 LEU C C 178.04 0.10 1 131 29 29 LEU CA C 55.67 0.10 1 132 29 29 LEU CB C 42.10 0.10 1 133 29 29 LEU N N 121.87 0.10 1 134 30 30 GLY H H 8.38 0.01 1 135 30 30 GLY C C 174.04 0.10 1 136 30 30 GLY CA C 45.39 0.10 1 137 30 30 GLY N N 108.76 0.10 1 138 31 31 ARG H H 8.08 0.01 1 139 31 31 ARG C C 176.35 0.10 1 140 31 31 ARG CA C 56.06 0.10 1 141 31 31 ARG CB C 30.84 0.10 1 142 31 31 ARG N N 120.54 0.10 1 143 32 32 ARG H H 8.47 0.01 1 144 32 32 ARG C C 176.39 0.10 1 145 32 32 ARG CA C 56.35 0.10 1 146 32 32 ARG CB C 30.77 0.10 1 147 32 32 ARG N N 123.04 0.10 1 148 33 33 GLU H H 8.61 0.01 1 149 33 33 GLU C C 176.45 0.10 1 150 33 33 GLU CA C 56.84 0.10 1 151 33 33 GLU CB C 30.09 0.10 1 152 33 33 GLU N N 122.05 0.10 1 153 34 34 GLU H H 8.41 0.01 1 154 34 34 GLU C C 176.25 0.10 1 155 34 34 GLU CA C 56.70 0.10 1 156 34 34 GLU CB C 30.34 0.10 1 157 34 34 GLU N N 121.22 0.10 1 158 35 35 TYR H H 8.07 0.01 1 159 35 35 TYR C C 175.57 0.10 1 160 35 35 TYR CA C 57.89 0.10 1 161 35 35 TYR CB C 38.91 0.10 1 162 35 35 TYR N N 120.06 0.10 1 163 36 36 ASP H H 8.39 0.01 1 164 36 36 ASP C C 176.58 0.10 1 165 36 36 ASP CA C 54.41 0.10 1 166 36 36 ASP CB C 41.45 0.10 1 167 36 36 ASP N N 122.10 0.10 1 168 37 37 VAL H H 8.01 0.01 1 169 37 37 VAL C C 176.61 0.10 1 170 37 37 VAL CA C 63.20 0.10 1 171 37 37 VAL CB C 32.37 0.10 1 172 37 37 VAL N N 120.06 0.10 1 173 38 38 LEU H H 8.21 0.01 1 174 38 38 LEU C C 177.45 0.10 1 175 38 38 LEU CA C 55.69 0.10 1 176 38 38 LEU CB C 41.86 0.10 1 177 38 38 LEU N N 123.06 0.10 1 178 39 39 ASP H H 8.11 0.01 1 179 39 39 ASP C C 176.93 0.10 1 180 39 39 ASP CA C 54.64 0.10 1 181 39 39 ASP CB C 41.25 0.10 1 182 39 39 ASP N N 120.61 0.10 1 183 40 40 LYS H H 8.33 0.01 1 184 40 40 LYS C C 177.28 0.10 1 185 40 40 LYS CA C 57.02 0.10 1 186 40 40 LYS CB C 32.43 0.10 1 187 40 40 LYS N N 122.52 0.10 1 188 41 41 ARG H H 8.31 0.01 1 189 41 41 ARG C C 176.80 0.10 1 190 41 41 ARG CA C 56.83 0.10 1 191 41 41 ARG CB C 30.36 0.10 1 192 41 41 ARG N N 120.10 0.10 1 193 42 42 ARG H H 8.11 0.01 1 194 42 42 ARG C C 176.87 0.10 1 195 42 42 ARG CA C 56.54 0.10 1 196 42 42 ARG CB C 30.63 0.10 1 197 42 42 ARG N N 120.69 0.10 1 198 43 43 GLY H H 8.37 0.01 1 199 43 43 GLY C C 173.82 0.10 1 200 43 43 GLY CA C 45.23 0.10 1 201 43 43 GLY N N 109.66 0.10 1 202 44 44 ARG H H 8.14 0.01 1 203 44 44 ARG C C 175.91 0.10 1 204 44 44 ARG CA C 55.75 0.10 1 205 44 44 ARG CB C 31.10 0.10 1 206 44 44 ARG N N 120.11 0.10 1 207 45 45 ASP H H 8.45 0.01 1 208 45 45 ASP C C 174.82 0.10 1 209 45 45 ASP CA C 52.66 0.10 1 210 45 45 ASP CB C 40.92 0.10 1 211 45 45 ASP N N 123.25 0.10 1 212 46 46 PRO C C 177.21 0.10 1 213 46 46 PRO CA C 63.56 0.10 1 214 46 46 PRO CB C 32.17 0.10 1 215 47 47 GLU H H 8.55 0.01 1 216 47 47 GLU C C 176.97 0.10 1 217 47 47 GLU CA C 56.75 0.10 1 218 47 47 GLU CB C 29.84 0.10 1 219 47 47 GLU N N 120.03 0.10 1 220 48 48 MET H H 8.30 0.01 1 221 48 48 MET C C 176.98 0.10 1 222 48 48 MET CA C 55.59 0.10 1 223 48 48 MET CB C 32.65 0.10 1 224 48 48 MET N N 120.86 0.10 1 225 49 49 GLY H H 8.48 0.01 1 226 49 49 GLY C C 174.71 0.10 1 227 49 49 GLY CA C 45.56 0.10 1 228 49 49 GLY N N 110.04 0.10 1 229 50 50 GLY H H 8.28 0.01 1 230 50 50 GLY C C 173.80 0.10 1 231 50 50 GLY CA C 45.03 0.10 1 232 50 50 GLY N N 108.52 0.10 1 233 51 51 LYS H H 8.12 0.01 1 234 51 51 LYS C C 174.45 0.10 1 235 51 51 LYS CA C 54.24 0.10 1 236 51 51 LYS CB C 32.42 0.10 1 237 51 51 LYS N N 121.75 0.10 1 238 52 52 PRO C C 176.81 0.10 1 239 52 52 PRO CA C 63.05 0.10 1 240 52 52 PRO CB C 32.15 0.10 1 241 53 53 ARG H H 8.54 0.01 1 242 53 53 ARG C C 176.30 0.10 1 243 53 53 ARG CA C 55.96 0.10 1 244 53 53 ARG CB C 30.97 0.10 1 245 53 53 ARG N N 122.15 0.10 1 246 54 54 ARG H H 8.45 0.01 1 247 54 54 ARG C C 176.08 0.10 1 248 54 54 ARG CA C 55.92 0.10 1 249 54 54 ARG CB C 31.02 0.10 1 250 54 54 ARG N N 123.10 0.10 1 251 55 55 LYS H H 8.52 0.01 1 252 55 55 LYS C C 176.05 0.10 1 253 55 55 LYS CA C 56.34 0.10 1 254 55 55 LYS CB C 33.19 0.10 1 255 55 55 LYS N N 123.64 0.10 1 256 56 56 ASN H H 8.64 0.01 1 257 56 56 ASN C C 173.94 0.10 1 258 56 56 ASN CA C 51.21 0.10 1 259 56 56 ASN CB C 38.72 0.10 1 260 56 56 ASN N N 121.48 0.10 1 261 57 57 PRO C C 177.08 0.10 1 262 57 57 PRO CA C 63.86 0.10 1 263 57 57 PRO CB C 32.15 0.10 1 264 58 58 GLN H H 8.37 0.01 1 265 58 58 GLN C C 176.09 0.10 1 266 58 58 GLN CA C 56.17 0.10 1 267 58 58 GLN CB C 29.07 0.10 1 268 58 58 GLN N N 118.58 0.10 1 269 59 59 GLU H H 8.14 0.01 1 270 59 59 GLU C C 176.97 0.10 1 271 59 59 GLU CA C 57.06 0.10 1 272 59 59 GLU CB C 30.36 0.10 1 273 59 59 GLU N N 121.55 0.10 1 274 60 60 GLY H H 8.43 0.01 1 275 60 60 GLY C C 174.04 0.10 1 276 60 60 GLY CA C 45.41 0.10 1 277 60 60 GLY N N 110.00 0.10 1 278 61 61 LEU H H 7.96 0.01 1 279 61 61 LEU C C 177.23 0.10 1 280 61 61 LEU CA C 55.37 0.10 1 281 61 61 LEU CB C 42.35 0.10 1 282 61 61 LEU N N 121.33 0.10 1 283 62 62 TYR H H 8.22 0.01 1 284 62 62 TYR C C 175.72 0.10 1 285 62 62 TYR CA C 58.05 0.10 1 286 62 62 TYR CB C 38.62 0.10 1 287 62 62 TYR N N 120.21 0.10 1 288 63 63 ASN H H 8.27 0.01 1 289 63 63 ASN C C 175.26 0.10 1 290 63 63 ASN CA C 53.35 0.10 1 291 63 63 ASN CB C 39.00 0.10 1 292 63 63 ASN N N 120.41 0.10 1 293 64 64 GLU H H 8.41 0.01 1 294 64 64 GLU C C 176.75 0.10 1 295 64 64 GLU CA C 57.25 0.10 1 296 64 64 GLU CB C 30.06 0.10 1 297 64 64 GLU N N 121.28 0.10 1 298 65 65 LEU H H 8.17 0.01 1 299 65 65 LEU C C 177.75 0.10 1 300 65 65 LEU CA C 55.65 0.10 1 301 65 65 LEU CB C 42.08 0.10 1 302 65 65 LEU N N 121.81 0.10 1 303 66 66 GLN H H 8.21 0.01 1 304 66 66 GLN C C 176.37 0.10 1 305 66 66 GLN CA C 56.05 0.10 1 306 66 66 GLN CB C 29.05 0.10 1 307 66 66 GLN N N 120.38 0.10 1 308 67 67 LYS H H 8.22 0.01 1 309 67 67 LYS C C 176.78 0.10 1 310 67 67 LYS CA C 57.24 0.10 1 311 67 67 LYS CB C 32.92 0.10 1 312 67 67 LYS N N 122.16 0.10 1 313 68 68 ASP H H 8.35 0.01 1 314 68 68 ASP C C 176.62 0.10 1 315 68 68 ASP CA C 56.34 0.10 1 316 68 68 ASP CB C 40.95 0.10 1 317 68 68 ASP N N 120.58 0.10 1 318 69 69 LYS H H 8.18 0.01 1 319 69 69 LYS C C 177.23 0.10 1 320 69 69 LYS CA C 56.87 0.10 1 321 69 69 LYS CB C 32.68 0.10 1 322 69 69 LYS N N 121.45 0.10 1 323 70 70 MET H H 8.29 0.01 1 324 70 70 MET C C 176.46 0.10 1 325 70 70 MET CA C 55.84 0.10 1 326 70 70 MET CB C 32.53 0.10 1 327 70 70 MET N N 120.41 0.10 1 328 71 71 ALA H H 8.14 0.01 1 329 71 71 ALA C C 178.22 0.10 1 330 71 71 ALA CA C 53.05 0.10 1 331 71 71 ALA CB C 19.08 0.10 1 332 71 71 ALA N N 124.26 0.10 1 333 72 72 GLU H H 8.28 0.01 1 334 72 72 GLU C C 176.56 0.10 1 335 72 72 GLU CA C 56.90 0.10 1 336 72 72 GLU CB C 30.19 0.10 1 337 72 72 GLU N N 119.74 0.10 1 338 73 73 ALA H H 8.17 0.01 1 339 73 73 ALA C C 177.68 0.10 1 340 73 73 ALA CA C 52.78 0.10 1 341 73 73 ALA CB C 19.10 0.10 1 342 73 73 ALA N N 124.11 0.10 1 343 74 74 TYR H H 8.11 0.01 1 344 74 74 TYR C C 176.00 0.10 1 345 74 74 TYR CA C 58.26 0.10 1 346 74 74 TYR CB C 38.65 0.10 1 347 74 74 TYR N N 119.16 0.10 1 348 75 75 SER H H 8.02 0.01 1 349 75 75 SER C C 174.28 0.10 1 350 75 75 SER CA C 58.30 0.10 1 351 75 75 SER CB C 64.00 0.10 1 352 75 75 SER N N 117.28 0.10 1 353 76 76 GLU H H 8.39 0.01 1 354 76 76 GLU C C 176.75 0.10 1 355 76 76 GLU CA C 56.82 0.10 1 356 76 76 GLU CB C 30.20 0.10 1 357 76 76 GLU N N 122.89 0.10 1 358 77 77 ILE H H 8.07 0.01 1 359 77 77 ILE C C 177.08 0.10 1 360 77 77 ILE CA C 61.86 0.10 1 361 77 77 ILE CB C 38.49 0.10 1 362 77 77 ILE N N 120.76 0.10 1 363 78 78 GLY H H 8.46 0.01 1 364 78 78 GLY C C 174.49 0.10 1 365 78 78 GLY CA C 45.38 0.10 1 366 78 78 GLY N N 112.18 0.10 1 367 79 79 MET H H 8.20 0.01 1 368 79 79 MET C C 176.66 0.10 1 369 79 79 MET CA C 55.78 0.10 1 370 79 79 MET CB C 32.84 0.10 1 371 79 79 MET N N 119.82 0.10 1 372 80 80 LYS H H 8.44 0.01 1 373 80 80 LYS C C 177.21 0.10 1 374 80 80 LYS CA C 56.74 0.10 1 375 80 80 LYS CB C 32.70 0.10 1 376 80 80 LYS N N 121.80 0.10 1 377 81 81 GLY H H 8.37 0.01 1 378 81 81 GLY C C 174.16 0.10 1 379 81 81 GLY CA C 45.34 0.10 1 380 81 81 GLY N N 109.61 0.10 1 381 82 82 GLU H H 8.35 0.01 1 382 82 82 GLU C C 176.63 0.10 1 383 82 82 GLU CA C 56.63 0.10 1 384 82 82 GLU CB C 30.37 0.10 1 385 82 82 GLU N N 120.95 0.10 1 386 83 83 ARG H H 8.45 0.01 1 387 83 83 ARG C C 176.39 0.10 1 388 83 83 ARG CA C 56.23 0.10 1 389 83 83 ARG CB C 30.61 0.10 1 390 83 83 ARG N N 122.32 0.10 1 391 84 84 ARG H H 8.40 0.01 1 392 84 84 ARG C C 176.23 0.10 1 393 84 84 ARG CA C 56.18 0.10 1 394 84 84 ARG CB C 30.81 0.10 1 395 84 84 ARG N N 122.34 0.10 1 396 85 85 ARG H H 8.44 0.01 1 397 85 85 ARG C C 176.74 0.10 1 398 85 85 ARG CA C 56.22 0.10 1 399 85 85 ARG CB C 31.06 0.10 1 400 85 85 ARG N N 122.39 0.10 1 401 86 86 GLY H H 8.48 0.01 1 402 86 86 GLY C C 173.86 0.10 1 403 86 86 GLY CA C 45.05 0.10 1 404 86 86 GLY N N 110.20 0.10 1 405 87 87 LYS H H 8.35 0.01 1 406 87 87 LYS C C 177.26 0.10 1 407 87 87 LYS CA C 56.46 0.10 1 408 87 87 LYS CB C 33.14 0.10 1 409 87 87 LYS N N 120.76 0.10 1 410 88 88 GLY H H 8.55 0.01 1 411 88 88 GLY C C 174.12 0.10 1 412 88 88 GLY CA C 45.17 0.10 1 413 88 88 GLY N N 110.02 0.10 1 414 89 89 HIS C C 174.97 0.10 1 415 89 89 HIS CA C 56.10 0.10 1 416 89 89 HIS CB C 30.11 0.10 1 417 90 90 ASP H H 8.39 0.01 1 418 90 90 ASP C C 176.69 0.10 1 419 90 90 ASP CA C 54.55 0.10 1 420 90 90 ASP CB C 41.10 0.10 1 421 90 90 ASP N N 120.95 0.10 1 422 91 91 GLY H H 8.39 0.01 1 423 91 91 GLY C C 174.16 0.10 1 424 91 91 GLY CA C 45.55 0.10 1 425 91 91 GLY N N 108.94 0.10 1 426 92 92 LEU H H 8.02 0.01 1 427 92 92 LEU C C 177.30 0.10 1 428 92 92 LEU CA C 55.25 0.10 1 429 92 92 LEU CB C 42.34 0.10 1 430 92 92 LEU N N 121.34 0.10 1 431 93 93 TYR H H 8.28 0.01 1 432 93 93 TYR C C 175.89 0.10 1 433 93 93 TYR CA C 58.05 0.10 1 434 93 93 TYR CB C 38.49 0.10 1 435 93 93 TYR N N 120.81 0.10 1 436 94 94 GLN H H 8.30 0.01 1 437 94 94 GLN C C 176.01 0.10 1 438 94 94 GLN CA C 55.85 0.10 1 439 94 94 GLN CB C 29.52 0.10 1 440 94 94 GLN N N 122.65 0.10 1 441 95 95 GLY H H 7.86 0.01 1 442 95 95 GLY C C 173.86 0.10 1 443 95 95 GLY CA C 45.27 0.10 1 444 95 95 GLY N N 109.09 0.10 1 445 96 96 LEU H H 8.13 0.01 1 446 96 96 LEU C C 177.74 0.10 1 447 96 96 LEU CA C 55.16 0.10 1 448 96 96 LEU CB C 42.63 0.10 1 449 96 96 LEU N N 121.30 0.10 1 450 97 97 SER H H 8.47 0.01 1 451 97 97 SER C C 175.00 0.10 1 452 97 97 SER CA C 58.36 0.10 1 453 97 97 SER CB C 63.74 0.10 1 454 97 97 SER N N 116.87 0.10 1 455 98 98 THR H H 8.19 0.01 1 456 98 98 THR C C 174.39 0.10 1 457 98 98 THR CA C 61.91 0.10 1 458 98 98 THR CB C 69.55 0.10 1 459 98 98 THR N N 115.75 0.10 1 460 99 99 ALA H H 8.26 0.01 1 461 99 99 ALA C C 178.03 0.10 1 462 99 99 ALA CA C 52.78 0.10 1 463 99 99 ALA CB C 19.30 0.10 1 464 99 99 ALA N N 126.07 0.10 1 465 100 100 THR H H 8.15 0.01 1 466 100 100 THR C C 174.80 0.10 1 467 100 100 THR CA C 62.04 0.10 1 468 100 100 THR CB C 69.82 0.10 1 469 100 100 THR N N 113.85 0.10 1 470 101 101 LYS H H 8.37 0.01 1 471 101 101 LYS C C 176.39 0.10 1 472 101 101 LYS CA C 56.81 0.10 1 473 101 101 LYS CB C 33.02 0.10 1 474 101 101 LYS N N 123.44 0.10 1 475 102 102 ASP H H 8.38 0.01 1 476 102 102 ASP C C 176.61 0.10 1 477 102 102 ASP CA C 54.84 0.10 1 478 102 102 ASP CB C 41.10 0.10 1 479 102 102 ASP N N 121.05 0.10 1 480 103 103 THR H H 7.97 0.01 1 481 103 103 THR C C 174.53 0.10 1 482 103 103 THR CA C 62.37 0.10 1 483 103 103 THR CB C 69.72 0.10 1 484 103 103 THR N N 114.04 0.10 1 485 104 104 TYR H H 8.23 0.01 1 486 104 104 TYR C C 176.02 0.10 1 487 104 104 TYR CA C 58.95 0.10 1 488 104 104 TYR CB C 38.73 0.10 1 489 104 104 TYR N N 122.57 0.10 1 490 105 105 ASP H H 8.33 0.01 1 491 105 105 ASP C C 176.51 0.10 1 492 105 105 ASP CA C 54.48 0.10 1 493 105 105 ASP CB C 41.06 0.10 1 494 105 105 ASP N N 122.29 0.10 1 495 106 106 ALA H H 8.16 0.01 1 496 106 106 ALA C C 178.63 0.10 1 497 106 106 ALA CA C 53.73 0.10 1 498 106 106 ALA CB C 18.85 0.10 1 499 106 106 ALA N N 123.87 0.10 1 500 107 107 LEU H H 7.98 0.01 1 501 107 107 LEU C C 177.74 0.10 1 502 107 107 LEU CA C 55.76 0.10 1 503 107 107 LEU CB C 41.98 0.10 1 504 107 107 LEU N N 118.11 0.10 1 505 108 108 HIS H H 7.96 0.01 1 506 108 108 HIS C C 174.81 0.10 1 507 108 108 HIS CA C 56.13 0.10 1 508 108 108 HIS CB C 29.15 0.10 1 509 108 108 HIS N N 117.65 0.10 1 510 109 109 MET H H 8.14 0.01 1 511 109 109 MET C C 176.25 0.10 1 512 109 109 MET CA C 55.78 0.10 1 513 109 109 MET CB C 32.74 0.10 1 514 109 109 MET N N 120.32 0.10 1 515 110 110 GLN H H 8.32 0.01 1 516 110 110 GLN C C 175.38 0.10 1 517 110 110 GLN CA C 55.82 0.10 1 518 110 110 GLN CB C 29.54 0.10 1 519 110 110 GLN N N 120.97 0.10 1 520 111 111 ALA H H 8.27 0.01 1 521 111 111 ALA C C 177.28 0.10 1 522 111 111 ALA CA C 52.21 0.10 1 523 111 111 ALA CB C 19.24 0.10 1 524 111 111 ALA N N 125.33 0.10 1 525 112 112 LEU H H 8.22 0.01 1 526 112 112 LEU C C 174.80 0.10 1 527 112 112 LEU CA C 52.89 0.10 1 528 112 112 LEU CB C 41.61 0.10 1 529 112 112 LEU N N 123.18 0.10 1 stop_ save_