data_27262 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; '1H, 13C and 15N Chemical shift assignment for double stranded RNA Binding Domain 1 of Trans Activation Response element (TAR) RNA Binding protein 2' ; _BMRB_accession_number 27262 _BMRB_flat_file_name bmr27262.str _Entry_type original _Submission_date 2017-09-23 _Accession_date 2017-09-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift Assignment' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chugh Jeetender . . 2 Paithankar Harshad . . 3 Sharma Shilpy . . 4 Naglekar Amit . . 5 Jadhav Pankaj . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 225 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2018-03-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18324 . stop_ _Original_release_date 2017-09-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignment of domain 1 of trans-activation response element (TAR) RNA binding protein isoform 1 (TRBP2) and its comparison with that of isoform 2 (TRBP1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29445910 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Paithankar Harshad . . 2 Jadhav Pankaj V. . 3 Naglekar Amit S. . 4 Sharma Shilpy . . 5 Chugh Jeetender . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 12 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 189 _Page_last 194 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dsRBD1 of TAR RNA Binding Protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dsRBD1 of TAR RNA Binding Protein 2' $dsRBD1_of_TAR_RNA_Binding_Protein_2 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_dsRBD1_of_TAR_RNA_Binding_Protein_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dsRBD1_of_TAR_RNA_Binding_Protein_2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GGAMSEEEQGSGTTTGCGLP SIEQMLAANPGKTPISLLQE YGTRIGKTPVYDLLKAEGQA HQPNFTFRVTVGDTSCTGQG PSKKAAKHKAAEVALKHLKG GSMLEPAL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLY 3 3 ALA 4 4 MET 5 5 SER 6 6 GLU 7 7 GLU 8 8 GLU 9 9 GLN 10 10 GLY 11 11 SER 12 12 GLY 13 13 THR 14 14 THR 15 15 THR 16 16 GLY 17 17 CYS 18 18 GLY 19 19 LEU 20 20 PRO 21 21 SER 22 22 ILE 23 23 GLU 24 24 GLN 25 25 MET 26 26 LEU 27 27 ALA 28 28 ALA 29 29 ASN 30 30 PRO 31 31 GLY 32 32 LYS 33 33 THR 34 34 PRO 35 35 ILE 36 36 SER 37 37 LEU 38 38 LEU 39 39 GLN 40 40 GLU 41 41 TYR 42 42 GLY 43 43 THR 44 44 ARG 45 45 ILE 46 46 GLY 47 47 LYS 48 48 THR 49 49 PRO 50 50 VAL 51 51 TYR 52 52 ASP 53 53 LEU 54 54 LEU 55 55 LYS 56 56 ALA 57 57 GLU 58 58 GLY 59 59 GLN 60 60 ALA 61 61 HIS 62 62 GLN 63 63 PRO 64 64 ASN 65 65 PHE 66 66 THR 67 67 PHE 68 68 ARG 69 69 VAL 70 70 THR 71 71 VAL 72 72 GLY 73 73 ASP 74 74 THR 75 75 SER 76 76 CYS 77 77 THR 78 78 GLY 79 79 GLN 80 80 GLY 81 81 PRO 82 82 SER 83 83 LYS 84 84 LYS 85 85 ALA 86 86 ALA 87 87 LYS 88 88 HIS 89 89 LYS 90 90 ALA 91 91 ALA 92 92 GLU 93 93 VAL 94 94 ALA 95 95 LEU 96 96 LYS 97 97 HIS 98 98 LEU 99 99 LYS 100 100 GLY 101 101 GLY 102 102 SER 103 103 MET 104 104 LEU 105 105 GLU 106 106 PRO 107 107 ALA 108 108 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $dsRBD1_of_TAR_RNA_Binding_Protein_2 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 _Details $dsRBD1_of_TAR_RNA_Binding_Protein_2 'recombinant technology' . Escherichia coli BL21(DE3) pSV272 'The vector used here is a modified for of pET27' 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 $dsRBD1_of_TAR_RNA_Binding_Protein_2 800 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD1_of_TAR_RNA_Binding_Protein_2 800 uM '[U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Cryogenic probe' 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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNN_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.4 . 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 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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 $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNN' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'dsRBD1 of TAR RNA Binding Protein 2' _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 3 3 ALA H H 8.313 0.020 1 2 3 3 ALA HA H 4.683 0.020 1 3 3 3 ALA HB H 1.296 0.020 1 4 3 3 ALA C C 177.960 0.3 1 5 3 3 ALA CA C 52.590 0.3 1 6 3 3 ALA CB C 19.267 0.3 1 7 3 3 ALA N N 124.141 0.3 1 8 4 4 MET H H 8.369 0.020 1 9 4 4 MET HA H 4.393 0.020 1 10 4 4 MET C C 176.358 0.3 1 11 4 4 MET CA C 52.549 0.3 1 12 4 4 MET N N 119.599 0.3 1 13 5 5 SER H H 8.263 0.020 1 14 5 5 SER HA H 4.362 0.020 1 15 5 5 SER HB2 H 3.812 0.020 2 16 5 5 SER HB3 H 3.796 0.020 2 17 5 5 SER C C 174.782 0.3 1 18 5 5 SER CA C 58.367 0.3 1 19 5 5 SER CB C 63.813 0.3 1 20 5 5 SER N N 117.080 0.3 1 21 6 6 GLU H H 8.503 0.020 1 22 6 6 GLU HA H 4.164 0.020 1 23 6 6 GLU HB2 H 2.186 0.020 2 24 6 6 GLU HB3 H 1.881 0.020 2 25 6 6 GLU C C 176.968 0.3 1 26 6 6 GLU CA C 57.146 0.3 1 27 6 6 GLU CB C 30.047 0.3 1 28 6 6 GLU N N 122.773 0.3 1 29 7 7 GLU H H 8.319 0.020 1 30 7 7 GLU HA H 4.149 0.020 1 31 7 7 GLU HB2 H 2.186 0.020 2 32 7 7 GLU HB3 H 1.881 0.020 2 33 7 7 GLU C C 176.867 0.3 1 34 7 7 GLU CA C 57.004 0.3 1 35 7 7 GLU CB C 30.200 0.3 1 36 7 7 GLU N N 120.890 0.3 1 37 8 8 GLU H H 8.216 0.020 1 38 8 8 GLU HA H 4.149 0.020 1 39 8 8 GLU HB2 H 2.172 0.020 2 40 8 8 GLU HB3 H 1.896 0.020 2 41 8 8 GLU C C 176.829 0.3 1 42 8 8 GLU CA C 56.902 0.3 1 43 8 8 GLU CB C 30.200 0.3 1 44 8 8 GLU N N 121.727 0.3 1 45 9 9 GLN H H 8.323 0.020 1 46 9 9 GLN HA H 4.210 0.020 1 47 9 9 GLN HB2 H 2.302 0.020 2 48 9 9 GLN HB3 H 1.925 0.020 2 49 9 9 GLN C C 176.787 0.3 1 50 9 9 GLN CA C 56.211 0.3 1 51 9 9 GLN CB C 29.335 0.3 1 52 9 9 GLN N N 121.284 0.3 1 53 10 10 GLY H H 8.346 0.020 1 54 10 10 GLY HA2 H 3.920 0.020 1 55 10 10 GLY HA3 H 3.920 0.020 1 56 10 10 GLY C C 174.426 0.3 1 57 10 10 GLY CA C 45.410 0.3 1 58 10 10 GLY N N 109.864 0.3 1 59 11 11 SER H H 8.218 0.020 1 60 11 11 SER HA H 4.378 0.020 1 61 11 11 SER HB2 H 3.812 0.020 2 62 11 11 SER HB3 H 3.796 0.020 2 63 11 11 SER C C 175.265 0.3 1 64 11 11 SER CA C 58.611 0.3 1 65 11 11 SER CB C 63.813 0.3 1 66 11 11 SER N N 115.719 0.3 1 67 12 12 GLY H H 8.456 0.020 1 68 12 12 GLY HA2 H 3.935 0.020 1 69 12 12 GLY HA3 H 3.935 0.020 1 70 12 12 GLY C C 174.452 0.3 1 71 12 12 GLY CA C 45.481 0.3 1 72 12 12 GLY N N 110.963 0.3 1 73 13 13 THR H H 8.020 0.020 1 74 13 13 THR HA H 4.362 0.020 1 75 13 13 THR C C 175.011 0.3 1 76 13 13 THR CA C 61.865 0.3 1 77 13 13 THR CB C 69.814 0.3 1 78 13 13 THR N N 113.581 0.3 1 79 14 14 THR H H 8.206 0.020 1 80 14 14 THR HA H 4.378 0.020 1 81 14 14 THR C C 174.884 0.3 1 82 14 14 THR CA C 61.865 0.3 1 83 14 14 THR CB C 69.814 0.3 1 84 14 14 THR N N 116.245 0.3 1 85 15 15 THR H H 8.126 0.020 1 86 15 15 THR HA H 4.271 0.020 1 87 15 15 THR C C 175.214 0.3 1 88 15 15 THR CA C 62.008 0.3 1 89 15 15 THR CB C 69.814 0.3 1 90 15 15 THR N N 116.134 0.3 1 91 16 16 GLY H H 8.389 0.020 1 92 16 16 GLY HA2 H 3.920 0.020 1 93 16 16 GLY HA3 H 3.920 0.020 1 94 16 16 GLY C C 174.223 0.3 1 95 16 16 GLY CA C 45.450 0.3 1 96 16 16 GLY N N 111.399 0.3 1 97 17 17 CYS H H 8.200 0.020 1 98 17 17 CYS HA H 4.683 0.020 1 99 17 17 CYS HB2 H 2.854 0.020 1 100 17 17 CYS HB3 H 2.854 0.020 1 101 17 17 CYS C C 175.036 0.3 1 102 17 17 CYS CA C 58.529 0.3 1 103 17 17 CYS CB C 28.115 0.3 1 104 17 17 CYS N N 118.454 0.3 1 105 18 18 GLY H H 8.434 0.020 1 106 18 18 GLY HA2 H 3.859 0.020 1 107 18 18 GLY HA3 H 3.859 0.020 1 108 18 18 GLY C C 173.638 0.3 1 109 18 18 GLY CA C 45.125 0.3 1 110 18 18 GLY N N 111.284 0.3 1 111 19 19 LEU H H 7.999 0.020 1 112 19 19 LEU HA H 4.515 0.020 1 113 19 19 LEU HB2 H 2.941 0.020 1 114 19 19 LEU N N 122.730 0.3 1 115 21 21 SER H H 8.281 0.020 1 116 21 21 SER HA H 4.423 0.020 1 117 21 21 SER HB2 H 3.827 0.020 1 118 21 21 SER C C 175.672 0.3 1 119 21 21 SER CA C 57.472 0.3 1 120 21 21 SER CB C 64.322 0.3 1 121 21 21 SER N N 115.663 0.3 1 122 24 24 GLN H H 8.073 0.020 1 123 24 24 GLN HA H 4.027 0.020 1 124 24 24 GLN CA C 58.102 0.3 1 125 24 24 GLN N N 120.531 0.3 1 126 25 25 MET H H 8.026 0.020 1 127 25 25 MET HA H 3.950 0.020 1 128 25 25 MET CA C 59.628 0.3 1 129 25 25 MET CB C 29.132 0.3 1 130 25 25 MET N N 120.884 0.3 1 131 26 26 LEU H H 8.114 0.020 1 132 26 26 LEU HA H 4.027 0.020 1 133 26 26 LEU HB2 H 2.041 0.020 1 134 26 26 LEU C C 177.248 0.3 1 135 26 26 LEU CA C 61.906 0.3 1 136 26 26 LEU CB C 38.184 0.3 1 137 26 26 LEU N N 121.279 0.3 1 138 27 27 ALA H H 7.728 0.020 1 139 27 27 ALA HA H 4.027 0.020 1 140 27 27 ALA HB H 1.330 0.020 1 141 27 27 ALA C C 178.494 0.3 1 142 27 27 ALA CA C 53.607 0.3 1 143 27 27 ALA CB C 18.453 0.3 1 144 27 27 ALA N N 121.995 0.3 1 145 28 28 ALA H H 7.578 0.020 1 146 28 28 ALA HA H 4.179 0.020 1 147 28 28 ALA HB H 1.330 0.020 1 148 28 28 ALA C C 177.070 0.3 1 149 28 28 ALA CA C 52.610 0.3 1 150 28 28 ALA CB C 19.165 0.3 1 151 28 28 ALA N N 118.962 0.3 1 152 29 29 ASN H H 7.601 0.020 1 153 29 29 ASN HA H 4.973 0.020 1 154 29 29 ASN HB2 H 2.564 0.020 1 155 29 29 ASN C C 171.986 0.3 1 156 29 29 ASN CA C 51.329 0.3 1 157 29 29 ASN CB C 40.218 0.3 1 158 29 29 ASN N N 116.869 0.3 1 159 31 31 GLY H H 8.468 0.020 1 160 31 31 GLY HA2 H 3.828 0.020 1 161 31 31 GLY HA3 H 3.828 0.020 1 162 31 31 GLY C C 174.426 0.3 1 163 31 31 GLY CA C 45.186 0.3 1 164 31 31 GLY N N 109.160 0.3 1 165 32 32 LYS H H 7.711 0.020 1 166 32 32 LYS HA H 4.439 0.020 1 167 32 32 LYS HB2 H 1.330 0.020 1 168 32 32 LYS C C 176.028 0.3 1 169 32 32 LYS CA C 55.682 0.3 1 170 32 32 LYS CB C 29.030 0.3 1 171 32 32 LYS N N 120.310 0.3 1 172 33 33 THR H H 8.161 0.020 1 173 33 33 THR HA H 4.637 0.020 1 174 33 33 THR C C 173.435 0.3 1 175 33 33 THR CA C 59.343 0.3 1 176 33 33 THR CB C 69.509 0.3 1 177 33 33 THR N N 112.483 0.3 1 178 35 35 ILE H H 6.921 0.020 1 179 35 35 ILE HA H 3.493 0.020 1 180 35 35 ILE N N 113.917 0.3 1 181 36 36 SER H H 7.692 0.020 1 182 36 36 SER HA H 4.210 0.020 1 183 36 36 SER HB2 H 3.870 0.020 1 184 36 36 SER CA C 61.540 0.3 1 185 36 36 SER N N 118.732 0.3 1 186 37 37 LEU H H 8.483 0.020 1 187 37 37 LEU HA H 4.027 0.020 1 188 37 37 LEU CA C 61.611 0.3 1 189 37 37 LEU N N 123.761 0.3 1 190 38 38 LEU H H 8.510 0.020 1 191 38 38 LEU HA H 3.889 0.020 1 192 38 38 LEU C C 178.901 0.3 1 193 38 38 LEU CA C 59.628 0.3 1 194 38 38 LEU CB C 29.132 0.3 1 195 38 38 LEU N N 121.286 0.3 1 196 39 39 GLN H H 7.903 0.020 1 197 39 39 GLN HA H 3.981 0.020 1 198 39 39 GLN C C 178.646 0.3 1 199 39 39 GLN CA C 59.424 0.3 1 200 39 39 GLN CB C 27.810 0.3 1 201 39 39 GLN N N 120.031 0.3 1 202 40 40 GLU H H 8.036 0.020 1 203 40 40 GLU HA H 3.996 0.020 1 204 40 40 GLU HB2 H 1.635 0.020 1 205 40 40 GLU C C 179.079 0.3 1 206 40 40 GLU CA C 59.628 0.3 1 207 40 40 GLU CB C 29.234 0.3 1 208 40 40 GLU N N 120.845 0.3 1 209 41 41 TYR H H 8.114 0.020 1 210 41 41 TYR HA H 4.012 0.020 1 211 41 41 TYR HB2 H 2.056 0.020 1 212 41 41 TYR C C 177.248 0.3 1 213 41 41 TYR CA C 61.906 0.3 1 214 41 41 TYR CB C 38.184 0.3 1 215 41 41 TYR N N 121.317 0.3 1 216 42 42 GLY H H 8.831 0.020 1 217 42 42 GLY HA2 H 3.447 0.020 1 218 42 42 GLY HA3 H 3.447 0.020 1 219 42 42 GLY C C 176.562 0.3 1 220 42 42 GLY CA C 47.301 0.3 1 221 42 42 GLY N N 105.931 0.3 1 222 43 43 THR H H 8.394 0.020 1 223 43 43 THR HA H 4.179 0.020 1 224 43 43 THR HB H 3.827 0.020 1 225 43 43 THR CA C 66.666 0.3 1 226 43 43 THR CB C 68.593 0.3 1 227 43 43 THR N N 118.025 0.3 1 228 44 44 ARG H H 7.568 0.020 1 229 44 44 ARG HA H 3.966 0.020 1 230 44 44 ARG C C 178.316 0.3 1 231 44 44 ARG CA C 59.262 0.3 1 232 44 44 ARG N N 121.682 0.3 1 233 45 45 ILE H H 7.346 0.020 1 234 45 45 ILE HA H 4.378 0.020 1 235 45 45 ILE CA C 59.297 0.3 1 236 45 45 ILE N N 109.709 0.3 1 237 46 46 GLY H H 7.670 0.020 1 238 46 46 GLY HA2 H 3.752 0.020 1 239 46 46 GLY HA3 H 3.752 0.020 1 240 46 46 GLY C C 174.477 0.3 1 241 46 46 GLY CA C 46.447 0.3 1 242 46 46 GLY N N 111.679 0.3 1 243 47 47 LYS H H 8.213 0.020 1 244 47 47 LYS HA H 4.622 0.020 1 245 47 47 LYS HB2 H 1.649 0.020 1 246 47 47 LYS C C 173.841 0.3 1 247 47 47 LYS CA C 53.729 0.3 1 248 47 47 LYS N N 120.395 0.3 1 249 48 48 THR H H 8.135 0.020 1 250 48 48 THR HA H 4.317 0.020 1 251 48 48 THR HB H 3.914 0.020 1 252 48 48 THR C C 173.155 0.3 1 253 48 48 THR CA C 60.604 0.3 1 254 48 48 THR CB C 70.017 0.3 1 255 48 48 THR N N 118.341 0.3 1 256 50 50 VAL H H 8.401 0.020 1 257 50 50 VAL HA H 4.271 0.020 1 258 50 50 VAL HB H 0.880 0.020 1 259 50 50 VAL C C 175.392 0.3 1 260 50 50 VAL CA C 61.540 0.3 1 261 50 50 VAL N N 124.084 0.3 1 262 51 51 TYR H H 9.110 0.020 1 263 51 51 TYR HA H 5.415 0.020 1 264 51 51 TYR HB2 H 2.811 0.020 1 265 51 51 TYR C C 175.392 0.3 1 266 51 51 TYR CA C 57.309 0.3 1 267 51 51 TYR CB C 40.421 0.3 1 268 51 51 TYR N N 128.133 0.3 1 269 52 52 ASP H H 9.444 0.020 1 270 52 52 ASP HA H 4.973 0.020 1 271 52 52 ASP HB2 H 2.361 0.020 1 272 52 52 ASP C C 173.587 0.3 1 273 52 52 ASP CA C 53.444 0.3 1 274 52 52 ASP CB C 44.896 0.3 1 275 52 52 ASP N N 122.229 0.3 1 276 53 53 LEU H H 8.579 0.020 1 277 53 53 LEU HA H 4.637 0.020 1 278 53 53 LEU CA C 53.399 0.3 1 279 53 53 LEU N N 127.157 0.3 1 280 54 54 LEU H H 8.470 0.020 1 281 54 54 LEU HA H 4.271 0.020 1 282 54 54 LEU HB2 H 1.359 0.020 1 283 54 54 LEU N N 128.957 0.3 1 284 55 55 LYS H H 7.707 0.020 1 285 55 55 LYS HA H 4.210 0.020 1 286 55 55 LYS C C 174.401 0.3 1 287 55 55 LYS CA C 56.089 0.3 1 288 55 55 LYS CB C 34.929 0.3 1 289 55 55 LYS N N 118.432 0.3 1 290 56 56 ALA H H 8.425 0.020 1 291 56 56 ALA HA H 4.408 0.020 1 292 56 56 ALA HB H 1.214 0.020 1 293 56 56 ALA C C 176.206 0.3 1 294 56 56 ALA CA C 51.603 0.3 1 295 56 56 ALA CB C 20.538 0.3 1 296 56 56 ALA N N 127.357 0.3 1 297 57 57 GLU H H 8.103 0.020 1 298 57 57 GLU HA H 4.408 0.020 1 299 57 57 GLU HB2 H 2.041 0.020 2 300 57 57 GLU HB3 H 1.809 0.020 2 301 57 57 GLU C C 176.485 0.3 1 302 57 57 GLU CA C 55.336 0.3 1 303 57 57 GLU CB C 31.471 0.3 1 304 57 57 GLU N N 121.822 0.3 1 305 58 58 GLY H H 8.358 0.020 1 306 58 58 GLY HA2 H 3.905 0.020 1 307 58 58 GLY HA3 H 3.905 0.020 1 308 58 58 GLY C C 174.426 0.3 1 309 58 58 GLY CA C 45.410 0.3 1 310 58 58 GLY N N 109.646 0.3 1 311 59 59 GLN H H 8.144 0.020 1 312 59 59 GLN HA H 4.668 0.020 1 313 59 59 GLN HB2 H 2.244 0.020 2 314 59 59 GLN HB3 H 1.780 0.020 2 315 59 59 GLN C C 176.231 0.3 1 316 59 59 GLN CA C 56.007 0.3 1 317 59 59 GLN CB C 29.335 0.3 1 318 59 59 GLN N N 118.946 0.3 1 319 60 60 ALA H H 8.182 0.020 1 320 60 60 ALA HA H 4.683 0.020 1 321 60 60 ALA HB H 1.243 0.020 1 322 60 60 ALA CA C 53.322 0.3 1 323 60 60 ALA CB C 18.758 0.3 1 324 60 60 ALA N N 123.367 0.3 1 325 61 61 HIS H H 8.336 0.020 1 326 61 61 HIS HA H 4.683 0.020 1 327 61 61 HIS HB2 H 2.636 0.020 1 328 61 61 HIS C C 174.579 0.3 1 329 61 61 HIS CA C 53.200 0.3 1 330 61 61 HIS CB C 38.692 0.3 1 331 61 61 HIS N N 118.009 0.3 1 332 62 62 GLN H H 7.717 0.020 1 333 62 62 GLN HA H 4.591 0.020 1 334 62 62 GLN HB2 H 2.114 0.020 2 335 62 62 GLN HB3 H 1.722 0.020 2 336 62 62 GLN CA C 53.444 0.3 1 337 62 62 GLN CB C 29.030 0.3 1 338 62 62 GLN N N 120.157 0.3 1 339 64 64 ASN H H 7.685 0.020 1 340 64 64 ASN HA H 4.668 0.020 1 341 64 64 ASN HB2 H 2.397 0.020 1 342 64 64 ASN C C 173.282 0.3 1 343 64 64 ASN CA C 53.444 0.3 1 344 64 64 ASN CB C 41.235 0.3 1 345 64 64 ASN N N 117.090 0.3 1 346 65 65 PHE H H 8.820 0.020 1 347 65 65 PHE HA H 4.805 0.020 1 348 65 65 PHE HB2 H 2.694 0.020 1 349 65 65 PHE CA C 53.399 0.3 1 350 65 65 PHE N N 122.380 0.3 1 351 66 66 THR H H 8.715 0.020 1 352 66 66 THR HA H 5.217 0.020 1 353 66 66 THR HB H 3.812 0.020 1 354 66 66 THR C C 173.765 0.3 1 355 66 66 THR CA C 61.865 0.3 1 356 66 66 THR CB C 70.526 0.3 1 357 66 66 THR N N 115.892 0.3 1 358 67 67 PHE H H 9.281 0.020 1 359 67 67 PHE HA H 5.125 0.020 1 360 67 67 PHE HB2 H 2.680 0.020 1 361 67 67 PHE CA C 61.911 0.3 1 362 67 67 PHE N N 126.156 0.3 1 363 68 68 ARG H H 9.329 0.020 1 364 68 68 ARG HA H 5.125 0.020 1 365 68 68 ARG C C 174.985 0.3 1 366 68 68 ARG CA C 54.055 0.3 1 367 68 68 ARG CB C 34.014 0.3 1 368 68 68 ARG N N 121.134 0.3 1 369 69 69 VAL H H 9.160 0.020 1 370 69 69 VAL HA H 5.034 0.020 1 371 69 69 VAL C C 172.494 0.3 1 372 69 69 VAL CA C 58.407 0.3 1 373 69 69 VAL N N 125.790 0.3 1 374 70 70 THR H H 8.388 0.020 1 375 70 70 THR HA H 4.942 0.020 1 376 70 70 THR HB H 3.682 0.020 1 377 70 70 THR C C 173.969 0.3 1 378 70 70 THR CA C 61.337 0.3 1 379 70 70 THR CB C 70.933 0.3 1 380 70 70 THR N N 123.689 0.3 1 381 71 71 VAL H H 8.961 0.020 1 382 71 71 VAL HA H 4.027 0.020 1 383 71 71 VAL HB H 1.867 0.020 1 384 71 71 VAL C C 175.570 0.3 1 385 71 71 VAL CA C 60.197 0.3 1 386 71 71 VAL N N 126.436 0.3 1 387 72 72 GLY H H 9.070 0.020 1 388 72 72 GLY HA2 H 3.844 0.020 1 389 72 72 GLY HA3 H 3.844 0.020 1 390 72 72 GLY C C 174.070 0.3 1 391 72 72 GLY CA C 47.240 0.3 1 392 72 72 GLY N N 117.300 0.3 1 393 73 73 ASP H H 8.614 0.020 1 394 73 73 ASP HA H 4.668 0.020 1 395 73 73 ASP HB2 H 2.636 0.020 1 396 73 73 ASP C C 175.824 0.3 1 397 73 73 ASP CA C 54.624 0.3 1 398 73 73 ASP CB C 40.828 0.3 1 399 73 73 ASP N N 126.753 0.3 1 400 74 74 THR H H 7.813 0.020 1 401 74 74 THR HA H 4.286 0.020 1 402 74 74 THR HB H 4.030 0.020 1 403 74 74 THR C C 172.647 0.3 1 404 74 74 THR CA C 63.045 0.3 1 405 74 74 THR CB C 70.119 0.3 1 406 74 74 THR N N 118.616 0.3 1 407 75 75 SER H H 8.466 0.020 1 408 75 75 SER HA H 5.598 0.020 1 409 75 75 SER HB2 H 3.522 0.020 2 410 75 75 SER HB3 H 3.538 0.020 2 411 75 75 SER C C 174.045 0.3 1 412 75 75 SER CA C 56.740 0.3 1 413 75 75 SER CB C 65.339 0.3 1 414 75 75 SER N N 121.517 0.3 1 415 76 76 CYS H H 8.768 0.020 1 416 76 76 CYS HA H 4.851 0.020 1 417 76 76 CYS HB2 H 2.970 0.020 2 418 76 76 CYS HB3 H 2.419 0.020 2 419 76 76 CYS C C 172.621 0.3 1 420 76 76 CYS CA C 56.821 0.3 1 421 76 76 CYS CB C 32.692 0.3 1 422 76 76 CYS N N 121.180 0.3 1 423 77 77 THR H H 8.326 0.020 1 424 77 77 THR HA H 5.720 0.020 1 425 77 77 THR C C 173.918 0.3 1 426 77 77 THR CA C 59.516 0.3 1 427 77 77 THR CB C 72.153 0.3 1 428 77 77 THR N N 110.441 0.3 1 429 78 78 GLY H H 8.789 0.020 1 430 78 78 GLY HA2 H 4.469 0.020 1 431 78 78 GLY HA3 H 4.469 0.020 1 432 78 78 GLY C C 170.994 0.3 1 433 78 78 GLY CA C 44.555 0.3 1 434 78 78 GLY N N 105.330 0.3 1 435 79 79 GLN H H 8.019 0.020 1 436 79 79 GLN HA H 4.195 0.020 1 437 79 79 GLN HB2 H 2.215 0.020 2 438 79 79 GLN HB3 H 1.881 0.020 2 439 79 79 GLN C C 176.104 0.3 1 440 79 79 GLN CA C 53.607 0.3 1 441 79 79 GLN CB C 33.200 0.3 1 442 79 79 GLN N N 119.167 0.3 1 443 80 80 GLY H H 8.543 0.020 1 444 80 80 GLY HA2 H 3.783 0.020 1 445 80 80 GLY HA3 H 3.783 0.020 1 446 80 80 GLY C C 171.299 0.3 1 447 80 80 GLY CA C 45.979 0.3 1 448 80 80 GLY N N 106.373 0.3 1 449 82 82 SER H H 7.416 0.020 1 450 82 82 SER HA H 4.607 0.020 1 451 82 82 SER C C 173.892 0.3 1 452 82 82 SER CA C 55.845 0.3 1 453 82 82 SER CB C 66.559 0.3 1 454 82 82 SER N N 111.625 0.3 1 455 83 83 LYS H H 8.566 0.020 1 456 83 83 LYS HA H 4.683 0.020 1 457 83 83 LYS C C 175.672 0.3 1 458 83 83 LYS CA C 57.431 0.3 1 459 83 83 LYS N N 123.531 0.3 1 460 84 84 LYS H H 8.077 0.020 1 461 84 84 LYS HA H 4.683 0.020 1 462 84 84 LYS C C 178.138 0.3 1 463 84 84 LYS CA C 59.669 0.3 1 464 84 84 LYS N N 117.904 0.3 1 465 85 85 ALA H H 7.852 0.020 1 466 85 85 ALA HA H 3.935 0.020 1 467 85 85 ALA HB H 1.373 0.020 1 468 85 85 ALA C C 180.680 0.3 1 469 85 85 ALA CA C 54.787 0.3 1 470 85 85 ALA CB C 18.555 0.3 1 471 85 85 ALA N N 120.029 0.3 1 472 86 86 ALA H H 8.089 0.020 1 473 86 86 ALA HA H 3.966 0.020 1 474 86 86 ALA C C 178.087 0.3 1 475 86 86 ALA CA C 55.234 0.3 1 476 86 86 ALA CB C 19.928 0.3 1 477 86 86 ALA N N 120.851 0.3 1 478 87 87 LYS H H 7.843 0.020 1 479 87 87 LYS HA H 3.905 0.020 1 480 87 87 LYS CA C 60.767 0.3 1 481 87 87 LYS CB C 32.285 0.3 1 482 87 87 LYS N N 119.261 0.3 1 483 88 88 HIS H H 8.022 0.020 1 484 88 88 HIS HA H 4.683 0.020 1 485 88 88 HIS C C 175.850 0.3 1 486 88 88 HIS CA C 45.552 0.3 1 487 88 88 HIS CB C 33.404 0.3 1 488 88 88 HIS N N 119.546 0.3 1 489 89 89 LYS H H 8.025 0.020 1 490 89 89 LYS HA H 4.652 0.020 1 491 89 89 LYS HB2 H 2.215 0.020 2 492 89 89 LYS HB3 H 1.867 0.020 2 493 89 89 LYS CA C 55.804 0.3 1 494 89 89 LYS CB C 29.335 0.3 1 495 89 89 LYS N N 119.152 0.3 1 496 90 90 ALA H H 8.313 0.020 1 497 90 90 ALA HA H 4.225 0.020 1 498 90 90 ALA C C 178.468 0.3 1 499 90 90 ALA CA C 55.560 0.3 1 500 90 90 ALA CB C 17.029 0.3 1 501 90 90 ALA N N 121.589 0.3 1 502 91 91 ALA H H 7.889 0.020 1 503 91 91 ALA HA H 3.889 0.020 1 504 91 91 ALA HB H 1.446 0.020 1 505 91 91 ALA C C 179.053 0.3 1 506 91 91 ALA CA C 55.275 0.3 1 507 91 91 ALA CB C 18.046 0.3 1 508 91 91 ALA N N 117.870 0.3 1 509 92 92 GLU H H 8.352 0.020 1 510 92 92 GLU HA H 4.134 0.020 1 511 92 92 GLU C C 179.155 0.3 1 512 92 92 GLU CA C 60.197 0.3 1 513 92 92 GLU CB C 30.251 0.3 1 514 92 92 GLU N N 118.884 0.3 1 515 93 93 VAL H H 8.418 0.020 1 516 93 93 VAL CA C 66.788 0.3 1 517 93 93 VAL N N 120.772 0.3 1 518 94 94 ALA H H 8.232 0.020 1 519 94 94 ALA HA H 4.683 0.020 1 520 94 94 ALA HB H 1.257 0.020 1 521 94 94 ALA C C 179.689 0.3 1 522 94 94 ALA CA C 55.722 0.3 1 523 94 94 ALA CB C 18.250 0.3 1 524 94 94 ALA N N 123.856 0.3 1 525 95 95 LEU H H 8.415 0.020 1 526 95 95 LEU CA C 55.722 0.3 1 527 95 95 LEU N N 118.011 0.3 1 528 96 96 LYS H H 7.685 0.020 1 529 96 96 LYS CA C 59.424 0.3 1 530 96 96 LYS N N 117.983 0.3 1 531 97 97 HIS H H 7.903 0.020 1 532 97 97 HIS CA C 58.041 0.3 1 533 97 97 HIS N N 119.729 0.3 1 534 98 98 LEU H H 8.263 0.020 1 535 98 98 LEU HA H 4.164 0.020 1 536 98 98 LEU HB2 H 2.186 0.020 2 537 98 98 LEU HB3 H 1.881 0.020 2 538 98 98 LEU CA C 56.943 0.3 1 539 98 98 LEU CB C 30.047 0.3 1 540 98 98 LEU N N 119.994 0.3 1 541 99 99 LYS H H 7.864 0.020 1 542 99 99 LYS HA H 4.057 0.020 1 543 99 99 LYS CA C 57.431 0.3 1 544 99 99 LYS CB C 32.285 0.3 1 545 99 99 LYS N N 118.746 0.3 1 546 100 100 GLY H H 7.895 0.020 1 547 100 100 GLY HA2 H 3.859 0.020 1 548 100 100 GLY HA3 H 3.859 0.020 1 549 100 100 GLY C C 174.808 0.3 1 550 100 100 GLY CA C 45.715 0.3 1 551 100 100 GLY N N 107.714 0.3 1 552 101 101 GLY H H 8.044 0.020 1 553 101 101 GLY HA2 H 3.874 0.020 1 554 101 101 GLY HA3 H 3.874 0.020 1 555 101 101 GLY C C 174.274 0.3 1 556 101 101 GLY CA C 45.420 0.3 1 557 101 101 GLY N N 108.348 0.3 1 558 102 102 SER H H 8.106 0.020 1 559 102 102 SER HA H 4.347 0.020 1 560 102 102 SER HB2 H 3.798 0.020 2 561 102 102 SER HB3 H 3.786 0.020 2 562 102 102 SER C C 174.680 0.3 1 563 102 102 SER CA C 58.570 0.3 1 564 102 102 SER CB C 63.712 0.3 1 565 102 102 SER N N 115.295 0.3 1 566 103 103 MET H H 8.296 0.020 1 567 103 103 MET HA H 4.698 0.020 1 568 103 103 MET C C 175.011 0.3 1 569 103 103 MET CA C 58.519 0.3 1 570 103 103 MET N N 121.234 0.3 1 571 104 104 LEU H H 8.013 0.020 1 572 104 104 LEU HA H 4.240 0.020 1 573 104 104 LEU HB2 H 1.490 0.020 1 574 104 104 LEU C C 173.638 0.3 1 575 104 104 LEU N N 122.132 0.3 1 576 105 105 GLU H H 8.329 0.020 1 577 105 105 GLU HA H 4.149 0.020 1 578 105 105 GLU HB2 H 2.186 0.020 2 579 105 105 GLU HB3 H 1.867 0.020 2 580 105 105 GLU C C 176.892 0.3 1 581 105 105 GLU CA C 56.212 0.3 1 582 105 105 GLU N N 120.884 0.3 1 583 107 107 ALA H H 8.266 0.020 1 584 107 107 ALA HA H 4.256 0.020 1 585 107 107 ALA HB H 1.286 0.020 1 586 107 107 ALA C C 176.613 0.3 1 587 107 107 ALA CA C 52.183 0.3 1 588 107 107 ALA CB C 19.165 0.3 1 589 107 107 ALA N N 125.163 0.3 1 590 108 108 LEU H H 7.736 0.020 1 591 108 108 LEU HA H 4.073 0.020 1 592 108 108 LEU HB2 H 1.490 0.020 1 593 108 108 LEU CA C 52.127 0.3 1 594 108 108 LEU N N 127.700 0.3 1 stop_ save_