data_27659 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of human ribonuclease 6 ; _BMRB_accession_number 27659 _BMRB_flat_file_name bmr27659.str _Entry_type original _Submission_date 2018-10-22 _Accession_date 2018-10-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignment of human ribonuclease 6' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard David N. . 2 Gagne Donald . . 3 Letourneau Myriam . . 4 Doucet Nicolas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 "13C chemical shifts" 257 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-25 update BMRB 'update entry citation' 2018-11-28 original author 'original release' stop_ _Original_release_date 2018-10-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Insights into Structural and Dynamical Changes Experienced by Human RNase 6 upon Ligand Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31909602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Narayanan Chitra . . 2 Bernard David N. . 3 Letourneau Myriam . . 4 Gagnon Jacinthe . . 5 Gagne Donald . . 6 Bafna Khushboo . . 7 Calmettes Charles . . 8 Couture Jean-Francois F. . 9 Agarwal Pratul K. . 10 Doucet Nicolas . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 59 _Journal_issue 6 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 755 _Page_last 765 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNase 6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNase 6, Major_conformer' $RNase6 'RNase 6, Minor_conformer' $RNase6 stop_ _System_molecular_weight 14653 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Two possible conformations of the same monomer' save_ ######################## # Monomeric polymers # ######################## save_RNase6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNase6 _Molecular_mass 14653 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; WPKRLTKAHWFEIQHIQPSP LQCNRAMSGINNYTQHCKHQ NTFLHDSFQNVAAVCDLLSI VCKNRRHNCHQSSKPVNMTD CRLTSGKYPQCRYSAAAQYK FFIVACDPPQKSDPPYKLVP VHLDSIL ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 PRO 3 LYS 4 ARG 5 LEU 6 THR 7 LYS 8 ALA 9 HIS 10 TRP 11 PHE 12 GLU 13 ILE 14 GLN 15 HIS 16 ILE 17 GLN 18 PRO 19 SER 20 PRO 21 LEU 22 GLN 23 CYS 24 ASN 25 ARG 26 ALA 27 MET 28 SER 29 GLY 30 ILE 31 ASN 32 ASN 33 TYR 34 THR 35 GLN 36 HIS 37 CYS 38 LYS 39 HIS 40 GLN 41 ASN 42 THR 43 PHE 44 LEU 45 HIS 46 ASP 47 SER 48 PHE 49 GLN 50 ASN 51 VAL 52 ALA 53 ALA 54 VAL 55 CYS 56 ASP 57 LEU 58 LEU 59 SER 60 ILE 61 VAL 62 CYS 63 LYS 64 ASN 65 ARG 66 ARG 67 HIS 68 ASN 69 CYS 70 HIS 71 GLN 72 SER 73 SER 74 LYS 75 PRO 76 VAL 77 ASN 78 MET 79 THR 80 ASP 81 CYS 82 ARG 83 LEU 84 THR 85 SER 86 GLY 87 LYS 88 TYR 89 PRO 90 GLN 91 CYS 92 ARG 93 TYR 94 SER 95 ALA 96 ALA 97 ALA 98 GLN 99 TYR 100 LYS 101 PHE 102 PHE 103 ILE 104 VAL 105 ALA 106 CYS 107 ASP 108 PRO 109 PRO 110 GLN 111 LYS 112 SER 113 ASP 114 PRO 115 PRO 116 TYR 117 LYS 118 LEU 119 VAL 120 PRO 121 VAL 122 HIS 123 LEU 124 ASP 125 SER 126 ILE 127 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q93091 . . . . . . PDB 4x09 . . . . . . PDB 5oab . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $RNase6 Human 9606 Eukaryota Metazoa Homo sapiens RNASE6 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 $RNase6 'recombinant technology' . Escherichia coli BL21(DE3) pJ414 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 $RNase6 680 uM '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-99% 2H]' 'sodium acetate' 15 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Guelph600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Magnet belongs to University of Guelph NMR Centre' 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.015 . M pH 5.0 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_major_conformer _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 'RNase 6, Major_conformer' _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 PRO CA C 62.9268 0.0461 6 2 2 2 PRO CB C 31.8266 0.0164 6 3 3 3 LYS H H 8.1563 0.0010 6 4 3 3 LYS CA C 57.5082 0.0245 6 5 3 3 LYS CB C 32.8923 0.0011 6 6 3 3 LYS N N 121.4632 0.0241 6 7 4 4 ARG H H 8.2410 0.0010 6 8 4 4 ARG CA C 56.3103 0.0863 1 9 4 4 ARG CB C 30.0164 0.0237 6 10 4 4 ARG N N 117.7931 0.0157 6 11 5 5 LEU H H 8.0138 0.0009 6 12 5 5 LEU CA C 54.0705 0.0251 1 13 5 5 LEU CB C 44.2599 0.0473 1 14 5 5 LEU N N 122.7284 0.0306 6 15 6 6 THR H H 8.4541 0.0016 1 16 6 6 THR CA C 61.0561 0.0187 1 17 6 6 THR CB C 69.3982 0.0560 1 18 6 6 THR N N 114.4271 0.0252 1 19 7 7 LYS H H 8.8675 0.0012 1 20 7 7 LYS CA C 60.6473 0.0704 1 21 7 7 LYS CB C 32.6384 0.0141 1 22 7 7 LYS N N 121.2269 0.0289 1 23 8 8 ALA H H 10.1712 0.0022 6 24 8 8 ALA CA C 54.7292 0.0417 1 25 8 8 ALA CB C 17.9347 0.0409 1 26 8 8 ALA N N 123.8910 0.0178 6 27 9 9 HIS H H 8.4653 0.0011 1 28 9 9 HIS CA C 56.9376 0.0123 1 29 9 9 HIS CB C 29.1111 0.0050 1 30 9 9 HIS N N 119.2081 0.0240 1 31 10 10 TRP H H 8.8265 0.0008 1 32 10 10 TRP CA C 58.5179 0.0305 1 33 10 10 TRP CB C 30.9872 0.0274 1 34 10 10 TRP N N 120.9491 0.0209 1 35 11 11 PHE H H 8.5962 0.0011 1 36 11 11 PHE CA C 62.2655 0.0249 1 37 11 11 PHE CB C 38.7857 0.0218 1 38 11 11 PHE N N 121.3972 0.0230 1 39 12 12 GLU H H 8.5022 0.0010 1 40 12 12 GLU CA C 59.7546 0.0700 1 41 12 12 GLU CB C 30.2332 0.0454 1 42 12 12 GLU N N 122.1972 0.0182 1 43 13 13 ILE H H 8.3564 0.0009 6 44 13 13 ILE CA C 64.7684 0.1040 1 45 13 13 ILE CB C 38.7967 0.0240 1 46 13 13 ILE N N 119.1957 0.0163 6 47 14 14 GLN H H 7.5712 0.0037 1 48 14 14 GLN CA C 58.2677 0.1670 1 49 14 14 GLN CB C 31.1407 0.0011 1 50 14 14 GLN N N 114.2830 0.0360 1 51 15 15 HIS H H 7.8265 0.0013 6 52 15 15 HIS CA C 55.3847 0.0342 1 53 15 15 HIS CB C 30.8786 0.1021 1 54 15 15 HIS N N 106.5944 0.0596 1 55 16 16 ILE H H 8.4132 0.0009 1 56 16 16 ILE CA C 58.9375 0.0222 1 57 16 16 ILE CB C 34.5645 0.0618 1 58 16 16 ILE N N 121.3135 0.0440 1 59 17 17 GLN H H 8.7324 0.0013 1 60 17 17 GLN CA C 52.9392 . 1 61 17 17 GLN CB C 33.3837 . 1 62 17 17 GLN N N 130.0707 0.0308 1 63 18 18 PRO CA C 66.4031 0.0263 6 64 18 18 PRO CB C 32.1011 0.0227 6 65 19 19 SER H H 7.4689 0.0012 6 66 19 19 SER CA C 54.1419 . 6 67 19 19 SER CB C 63.6950 . 6 68 19 19 SER N N 110.6183 0.0151 6 69 20 20 PRO CA C 63.9118 0.0370 1 70 20 20 PRO CB C 32.2198 0.0306 1 71 21 21 LEU H H 7.3773 0.0015 1 72 21 21 LEU CA C 52.1869 0.0310 1 73 21 21 LEU CB C 46.3095 0.0453 1 74 21 21 LEU N N 123.9590 0.0152 1 75 22 22 GLN H H 8.4359 0.0008 1 76 22 22 GLN CA C 55.9914 0.0179 1 77 22 22 GLN CB C 28.9508 0.0200 1 78 22 22 GLN N N 120.9249 0.0144 1 79 23 23 CYS H H 9.5673 0.0042 1 80 23 23 CYS CA C 60.7722 0.0278 1 81 23 23 CYS CB C 40.5473 0.1864 1 82 23 23 CYS N N 122.0850 0.1034 1 83 24 24 ASN H H 9.2185 0.0012 6 84 24 24 ASN CA C 56.9289 0.0382 1 85 24 24 ASN CB C 36.7007 0.0572 1 86 24 24 ASN N N 117.5846 0.0283 1 87 25 25 ARG H H 7.1493 0.0019 6 88 25 25 ARG CA C 58.0691 0.0406 6 89 25 25 ARG CB C 30.4956 0.0274 6 90 25 25 ARG N N 118.6228 0.0212 6 91 26 26 ALA H H 8.4100 0.0008 6 92 26 26 ALA CA C 54.4805 0.0336 6 93 26 26 ALA CB C 20.6683 0.0216 6 94 26 26 ALA N N 122.1441 0.0271 6 95 27 27 MET H H 8.9118 0.0020 6 96 27 27 MET CA C 54.8130 0.0197 1 97 27 27 MET CB C 29.0837 0.0624 1 98 27 27 MET N N 113.3549 0.0308 6 99 28 28 SER H H 7.4369 0.0010 6 100 28 28 SER CA C 62.6685 0.1136 1 101 28 28 SER CB C 62.8384 0.0207 1 102 28 28 SER N N 116.0759 0.0201 6 103 29 29 GLY H H 7.5418 0.0011 6 104 29 29 GLY CA C 46.7274 0.0075 1 105 29 29 GLY N N 106.5172 0.0213 6 106 30 30 ILE H H 6.9605 0.0011 1 107 30 30 ILE CA C 64.5916 0.0314 1 108 30 30 ILE CB C 40.2238 0.0559 1 109 30 30 ILE N N 119.0823 0.0054 1 110 31 31 ASN H H 8.9506 0.0010 6 111 31 31 ASN CA C 54.5948 0.0229 1 112 31 31 ASN CB C 37.8817 0.0169 1 113 31 31 ASN N N 118.1702 0.0148 1 114 32 32 ASN H H 8.3015 0.0007 6 115 32 32 ASN CA C 55.6612 0.0200 1 116 32 32 ASN CB C 38.2447 0.0147 1 117 32 32 ASN N N 118.0120 0.0256 1 118 33 33 TYR H H 7.8789 0.0012 1 119 33 33 TYR CA C 61.9477 0.0294 1 120 33 33 TYR CB C 38.9737 0.0464 1 121 33 33 TYR N N 114.9349 0.0193 1 122 34 34 THR H H 7.3406 0.0011 1 123 34 34 THR CA C 61.7486 0.0870 1 124 34 34 THR CB C 70.0655 0.0431 1 125 34 34 THR N N 106.4608 0.0458 1 126 35 35 GLN H H 8.3641 0.0018 1 127 35 35 GLN CA C 56.3126 0.0379 1 128 35 35 GLN CB C 25.3735 0.0198 1 129 35 35 GLN N N 115.9962 0.0340 1 130 36 36 HIS H H 7.6372 0.0009 1 131 36 36 HIS CA C 54.7291 0.0013 1 132 36 36 HIS CB C 32.1546 0.0119 1 133 36 36 HIS N N 114.7723 0.0208 1 134 37 37 CYS H H 8.4691 0.0043 1 135 37 37 CYS CB C 38.5563 . 1 136 37 37 CYS N N 117.6606 0.0765 1 137 39 39 HIS CA C 59.8242 0.0472 1 138 39 39 HIS CB C 29.5166 . 1 139 40 40 GLN H H 7.7940 0.0009 1 140 40 40 GLN CA C 55.0341 0.0705 1 141 40 40 GLN CB C 30.2013 0.0256 1 142 40 40 GLN N N 118.7160 0.0265 1 143 41 41 ASN H H 8.8465 0.0012 1 144 41 41 ASN CA C 54.7877 0.0372 1 145 41 41 ASN CB C 44.5236 0.0350 1 146 41 41 ASN N N 120.7909 0.0062 1 147 42 42 THR H H 8.0579 0.0016 6 148 42 42 THR CA C 62.2234 0.0643 1 149 42 42 THR CB C 70.0915 0.0827 1 150 42 42 THR N N 123.7266 0.0717 6 151 43 43 PHE H H 9.3181 0.0013 6 152 43 43 PHE CA C 57.3957 0.1489 1 153 43 43 PHE CB C 41.5496 0.0475 1 154 43 43 PHE N N 125.5688 0.0899 1 155 44 44 LEU H H 9.3369 0.0009 1 156 44 44 LEU CA C 53.8286 0.0663 1 157 44 44 LEU CB C 42.0369 0.0741 1 158 44 44 LEU N N 121.3597 0.0213 1 159 45 45 HIS H H 8.6228 0.0013 6 160 45 45 HIS CA C 52.7996 0.0554 1 161 45 45 HIS CB C 25.6765 0.1489 1 162 45 45 HIS N N 124.6308 0.0224 6 163 46 46 ASP H H 7.8356 0.0012 1 164 46 46 ASP CA C 51.6298 0.1165 1 165 46 46 ASP CB C 43.5944 0.1338 1 166 46 46 ASP N N 120.5164 0.0301 1 167 47 47 SER H H 9.0185 0.0007 6 168 47 47 SER CA C 56.3800 0.0793 6 169 47 47 SER CB C 65.7894 0.0074 6 170 47 47 SER N N 112.3428 0.0326 6 171 48 48 PHE H H 9.6260 0.0012 6 172 48 48 PHE CA C 62.6461 0.0759 1 173 48 48 PHE CB C 39.2364 0.0471 1 174 48 48 PHE N N 121.8875 0.0132 6 175 49 49 GLN H H 9.0144 0.0009 6 176 49 49 GLN CA C 59.8780 0.0375 1 177 49 49 GLN CB C 28.4818 0.0332 1 178 49 49 GLN N N 116.8904 0.0102 6 179 50 50 ASN H H 7.7337 0.0016 1 180 50 50 ASN CA C 54.8547 0.0590 1 181 50 50 ASN CB C 37.2432 0.0251 1 182 50 50 ASN N N 118.7326 0.0092 1 183 51 51 VAL H H 8.1083 0.0008 6 184 51 51 VAL CA C 66.7833 0.0410 1 185 51 51 VAL CB C 31.3684 0.0309 1 186 51 51 VAL N N 123.5828 0.0185 6 187 52 52 ALA H H 8.8707 0.0028 6 188 52 52 ALA CA C 54.5985 0.0619 1 189 52 52 ALA CB C 16.7697 0.0724 1 190 52 52 ALA N N 120.8802 0.0255 6 191 53 53 ALA H H 7.3691 0.0001 6 192 53 53 ALA CA C 54.3606 0.0388 1 193 53 53 ALA CB C 17.7140 0.0508 1 194 53 53 ALA N N 119.9552 0.0072 1 195 54 54 VAL H H 7.5530 0.0007 1 196 54 54 VAL CA C 65.2666 0.0054 1 197 54 54 VAL CB C 30.7221 0.0237 1 198 54 54 VAL N N 120.8067 0.0084 1 199 55 55 CYS H H 7.2461 0.0006 1 200 55 55 CYS CA C 54.7211 0.0102 1 201 55 55 CYS CB C 39.6707 0.0455 1 202 55 55 CYS N N 113.9755 0.0180 1 203 56 56 ASP H H 7.0012 0.0005 1 204 56 56 ASP CA C 54.8534 0.0082 1 205 56 56 ASP CB C 41.2150 0.0297 1 206 56 56 ASP N N 114.6246 0.0135 1 207 57 57 LEU H H 7.4762 0.0004 1 208 57 57 LEU CA C 54.3132 0.0514 1 209 57 57 LEU CB C 40.9558 0.0238 1 210 57 57 LEU N N 119.8314 0.0125 1 211 58 58 LEU H H 8.1854 0.0009 1 212 58 58 LEU CA C 56.9839 0.0304 1 213 58 58 LEU CB C 42.7791 0.0361 1 214 58 58 LEU N N 123.0780 0.0257 1 215 59 59 SER H H 8.4085 0.0003 1 216 59 59 SER CA C 58.2781 0.0287 1 217 59 59 SER CB C 63.9593 0.0129 1 218 59 59 SER N N 120.5979 0.0215 1 219 60 60 ILE H H 8.5827 0.0013 1 220 60 60 ILE CA C 59.1110 0.0505 1 221 60 60 ILE CB C 42.7674 0.0400 1 222 60 60 ILE N N 120.0064 0.0148 1 223 61 61 VAL H H 7.6440 0.0005 1 224 61 61 VAL CA C 62.4933 0.0234 1 225 61 61 VAL CB C 32.2450 0.0278 1 226 61 61 VAL N N 118.7111 0.0149 1 227 62 62 CYS H H 8.5536 0.0007 1 228 62 62 CYS CA C 52.1220 0.0078 1 229 62 62 CYS CB C 41.6989 0.0154 1 230 62 62 CYS N N 123.5433 0.0217 1 231 63 63 LYS H H 10.9262 0.0008 1 232 63 63 LYS CA C 60.0931 0.0290 1 233 63 63 LYS CB C 31.6654 0.0215 1 234 63 63 LYS N N 127.0473 0.0215 1 235 64 64 ASN H H 7.7543 0.0011 1 236 64 64 ASN CA C 52.5642 0.0358 1 237 64 64 ASN CB C 37.0426 0.0127 1 238 64 64 ASN N N 114.3580 0.0124 1 239 65 65 ARG H H 7.8881 0.0013 1 240 65 65 ARG CA C 58.7031 0.0434 1 241 65 65 ARG CB C 26.8262 0.0340 1 242 65 65 ARG N N 109.8064 0.0174 1 243 66 66 ARG H H 7.8234 0.0007 1 244 66 66 ARG CA C 56.7161 0.0182 1 245 66 66 ARG CB C 30.1497 0.0283 1 246 66 66 ARG N N 119.2551 0.0134 1 247 67 67 HIS H H 8.9350 0.0009 1 248 67 67 HIS CA C 55.0226 0.0360 1 249 67 67 HIS CB C 28.5890 0.0015 1 250 67 67 HIS N N 119.9369 0.0194 1 251 68 68 ASN H H 8.2315 0.0013 1 252 68 68 ASN CA C 52.2592 0.0335 1 253 68 68 ASN CB C 37.0836 0.0184 1 254 68 68 ASN N N 116.6955 0.0135 1 255 69 69 CYS H H 7.4047 0.0014 1 256 69 69 CYS CA C 60.8978 0.0096 1 257 69 69 CYS CB C 44.4034 0.0338 1 258 69 69 CYS N N 116.9291 0.0248 1 259 70 70 HIS H H 8.3520 0.0024 1 260 70 70 HIS CA C 55.3427 0.0517 1 261 70 70 HIS CB C 33.6414 0.0165 1 262 70 70 HIS N N 116.7040 0.0090 1 263 71 71 GLN H H 9.5632 0.0005 1 264 71 71 GLN CA C 54.2444 0.0408 1 265 71 71 GLN CB C 30.6334 0.0151 1 266 71 71 GLN N N 127.1942 0.0137 1 267 72 72 SER H H 8.7622 0.0008 1 268 72 72 SER CA C 59.6535 0.0189 1 269 72 72 SER CB C 63.8202 0.0230 1 270 72 72 SER N N 121.5467 0.0257 1 271 73 73 SER H H 8.5049 0.0005 1 272 73 73 SER CA C 59.5567 0.0435 1 273 73 73 SER CB C 63.8605 0.0131 1 274 73 73 SER N N 115.5918 0.0123 1 275 74 74 LYS H H 7.4512 0.0018 1 276 74 74 LYS CA C 53.3908 . 1 277 74 74 LYS CB C 33.7670 . 1 278 74 74 LYS N N 118.8705 0.0190 1 279 75 75 PRO CA C 60.7669 0.0316 1 280 75 75 PRO CB C 29.8892 0.0208 1 281 76 76 VAL H H 8.1422 0.0012 1 282 76 76 VAL CA C 58.8976 0.0066 1 283 76 76 VAL CB C 36.4480 0.0296 1 284 76 76 VAL N N 112.0053 0.0277 1 285 77 77 ASN H H 8.7099 0.0008 1 286 77 77 ASN CA C 54.9686 0.0687 1 287 77 77 ASN CB C 39.5026 0.1140 1 288 77 77 ASN N N 120.4137 0.0235 1 289 78 78 MET H H 9.1865 0.0011 6 290 78 78 MET CA C 54.8550 0.0743 1 291 78 78 MET CB C 37.4760 0.0489 1 292 78 78 MET N N 119.2534 0.0096 6 293 79 79 THR H H 8.6561 0.0012 6 294 79 79 THR CA C 63.5944 0.1867 1 295 79 79 THR CB C 71.8242 0.2270 1 296 79 79 THR N N 119.2111 0.0250 6 297 80 80 ASP H H 9.2543 0.0026 1 298 80 80 ASP CA C 53.1819 0.0248 1 299 80 80 ASP CB C 43.2192 0.0158 1 300 80 80 ASP N N 127.9925 0.0155 1 301 81 81 CYS H H 8.9116 0.0008 1 302 81 81 CYS CA C 53.1033 0.0126 1 303 81 81 CYS CB C 39.4464 0.0138 1 304 81 81 CYS N N 123.9903 0.0546 1 305 82 82 ARG H H 9.0300 0.0013 1 306 82 82 ARG CA C 54.8737 0.0292 1 307 82 82 ARG CB C 32.9268 0.0258 1 308 82 82 ARG N N 123.4577 0.0168 1 309 83 83 LEU H H 8.7060 0.0014 6 310 83 83 LEU CA C 56.0217 0.0398 1 311 83 83 LEU CB C 43.5421 0.0246 1 312 83 83 LEU N N 128.0449 0.0249 6 313 84 84 THR H H 9.5902 0.0018 1 314 84 84 THR CA C 62.3862 0.0472 1 315 84 84 THR CB C 69.6262 0.0196 1 316 84 84 THR N N 121.7259 0.0346 1 317 85 85 SER H H 7.6009 0.0007 1 318 85 85 SER CA C 58.6924 0.0096 1 319 85 85 SER CB C 64.2254 0.0132 1 320 85 85 SER N N 113.9044 0.0260 1 321 86 86 GLY H H 8.2285 0.0012 1 322 86 86 GLY CA C 44.7828 0.0192 1 323 86 86 GLY N N 106.0615 0.0125 1 324 87 87 LYS H H 7.4951 0.0011 1 325 87 87 LYS CA C 54.6850 0.0025 1 326 87 87 LYS CB C 34.8753 0.0168 1 327 87 87 LYS N N 118.3928 0.0094 1 328 88 88 TYR H H 8.7940 0.0011 1 329 88 88 TYR CA C 58.2953 . 1 330 88 88 TYR CB C 39.0680 . 1 331 88 88 TYR N N 127.7734 0.0130 1 332 89 89 PRO CA C 63.7771 0.0213 1 333 89 89 PRO CB C 33.6752 0.0184 1 334 90 90 GLN H H 8.6260 0.0016 1 335 90 90 GLN CA C 54.8256 0.0175 1 336 90 90 GLN CB C 26.9762 0.0151 1 337 90 90 GLN N N 130.2540 0.0148 1 338 91 91 CYS H H 7.2352 0.0004 1 339 91 91 CYS CA C 53.7710 0.0023 1 340 91 91 CYS N N 119.6726 0.0196 1 341 92 92 ARG H H 8.4258 0.0007 1 342 92 92 ARG CA C 55.2263 0.0415 1 343 92 92 ARG CB C 31.4713 0.0176 1 344 92 92 ARG N N 125.4596 0.0625 1 345 93 93 TYR H H 9.5014 0.0016 6 346 93 93 TYR CA C 58.1214 0.0639 1 347 93 93 TYR CB C 42.8021 0.1915 1 348 93 93 TYR N N 120.7867 0.0121 6 349 94 94 SER H H 9.5870 0.0013 1 350 94 94 SER CA C 56.9482 0.0072 1 351 94 94 SER CB C 65.4591 0.0173 1 352 94 94 SER N N 118.1264 0.0123 1 353 95 95 ALA H H 8.5408 0.0005 1 354 95 95 ALA CA C 51.3557 0.0150 1 355 95 95 ALA CB C 24.8962 0.1170 1 356 95 95 ALA N N 125.9747 0.0083 1 357 96 96 ALA H H 8.6760 0.0008 6 358 96 96 ALA CA C 51.6091 0.1123 1 359 96 96 ALA CB C 21.7135 0.0468 1 360 96 96 ALA N N 123.7909 0.0395 1 361 97 97 ALA H H 8.7044 0.0003 6 362 97 97 ALA CA C 51.9057 0.0688 1 363 97 97 ALA CB C 20.0465 0.0313 1 364 97 97 ALA N N 127.4380 0.0047 6 365 98 98 GLN H H 8.6687 0.0018 1 366 98 98 GLN CA C 54.3254 0.0383 1 367 98 98 GLN CB C 33.4623 0.0503 1 368 98 98 GLN N N 118.6642 0.0055 1 369 99 99 TYR H H 8.7891 0.0008 1 370 99 99 TYR CA C 57.0650 0.0265 1 371 99 99 TYR CB C 39.1085 0.0211 1 372 99 99 TYR N N 126.1794 0.0156 1 373 100 100 LYS H H 7.7792 0.0004 1 374 100 100 LYS CA C 54.9878 0.0346 1 375 100 100 LYS CB C 39.2950 0.0322 1 376 100 100 LYS N N 123.4341 0.0201 1 377 101 101 PHE H H 8.9539 0.0010 1 378 101 101 PHE CA C 58.8358 0.0321 1 379 101 101 PHE CB C 40.5209 0.0155 1 380 101 101 PHE N N 118.3177 0.0271 1 381 102 102 PHE H H 7.7030 0.0009 1 382 102 102 PHE CA C 55.0196 0.0279 1 383 102 102 PHE CB C 42.7478 0.0441 1 384 102 102 PHE N N 112.1021 0.0249 1 385 103 103 ILE H H 8.7062 0.0008 1 386 103 103 ILE CA C 60.4097 0.0163 1 387 103 103 ILE CB C 39.9236 0.0212 1 388 103 103 ILE N N 119.4662 0.0291 1 389 104 104 VAL H H 8.7549 0.0018 1 390 104 104 VAL CA C 57.6875 0.0395 1 391 104 104 VAL CB C 34.9654 0.0433 1 392 104 104 VAL N N 118.9298 0.0303 1 393 105 105 ALA H H 8.7466 0.0015 6 394 105 105 ALA CA C 50.8302 0.0866 1 395 105 105 ALA CB C 20.8708 0.0120 1 396 105 105 ALA N N 125.5030 0.0461 1 397 106 106 CYS H H 8.5921 0.0002 1 398 106 106 CYS CA C 55.0742 0.0377 1 399 106 106 CYS CB C 50.0940 0.0802 1 400 106 106 CYS N N 116.9221 0.0097 1 401 107 107 ASP H H 8.7404 0.0006 1 402 107 107 ASP CA C 52.2723 . 1 403 107 107 ASP CB C 44.0236 . 1 404 107 107 ASP N N 125.4145 0.0254 1 405 109 109 PRO CA C 62.9979 0.0274 1 406 109 109 PRO CB C 33.4441 0.0636 1 407 110 110 GLN H H 9.5938 0.0011 1 408 110 110 GLN CA C 54.3379 0.0524 1 409 110 110 GLN CB C 32.2725 0.0070 1 410 110 110 GLN N N 120.0056 0.0103 1 411 111 111 LYS H H 8.6411 0.0006 1 412 111 111 LYS CA C 59.1741 0.0270 1 413 111 111 LYS CB C 32.0064 0.0416 1 414 111 111 LYS N N 121.8650 0.0107 1 415 112 112 SER H H 8.5954 0.0012 1 416 112 112 SER CA C 61.0095 0.0733 1 417 112 112 SER CB C 63.4093 0.0601 1 418 112 112 SER N N 116.9904 0.0269 1 419 113 113 ASP H H 7.8621 0.0011 1 420 113 113 ASP CA C 54.0173 . 1 421 113 113 ASP CB C 40.2626 . 1 422 113 113 ASP N N 123.5794 0.0450 1 423 115 115 PRO CA C 63.0966 0.0015 1 424 115 115 PRO CB C 28.0409 0.0032 1 425 116 116 TYR H H 8.1993 0.0007 1 426 116 116 TYR CA C 55.5835 0.0631 1 427 116 116 TYR CB C 40.3668 0.0206 1 428 116 116 TYR N N 124.9758 0.0250 1 429 117 117 LYS H H 8.8274 0.0005 1 430 117 117 LYS CA C 59.7413 0.0307 1 431 117 117 LYS CB C 32.2240 0.0473 1 432 117 117 LYS N N 121.0006 0.0134 1 433 118 118 LEU H H 7.4275 0.0017 1 434 118 118 LEU CA C 53.2276 0.0244 1 435 118 118 LEU CB C 49.0883 0.0110 1 436 118 118 LEU N N 114.0797 0.0129 1 437 119 119 VAL H H 9.1960 0.0012 1 438 119 119 VAL CA C 56.4197 . 1 439 119 119 VAL CB C 33.5410 . 1 440 119 119 VAL N N 110.2132 0.0248 1 441 120 120 PRO CA C 61.6810 0.0067 1 442 120 120 PRO CB C 30.6250 0.0286 1 443 121 121 VAL H H 8.4218 0.0018 1 444 121 121 VAL CA C 60.4354 0.0448 1 445 121 121 VAL CB C 34.8773 0.0365 1 446 121 121 VAL N N 106.5747 0.0272 1 447 122 122 HIS H H 7.2636 0.0011 6 448 122 122 HIS CA C 56.6366 0.0465 1 449 122 122 HIS CB C 33.5505 0.0215 1 450 122 122 HIS N N 118.7005 0.0251 1 451 123 123 LEU H H 8.9070 0.0028 1 452 123 123 LEU CA C 54.0703 0.0527 1 453 123 123 LEU CB C 40.9088 0.0352 1 454 123 123 LEU N N 130.8200 0.0382 1 455 124 124 ASP H H 8.7285 0.0011 1 456 124 124 ASP CA C 57.5452 0.0073 1 457 124 124 ASP CB C 45.8485 0.0257 1 458 124 124 ASP N N 130.5264 0.0299 1 459 125 125 SER H H 7.6319 0.0006 1 460 125 125 SER CA C 58.3207 0.0654 1 461 125 125 SER CB C 65.5493 0.0051 1 462 125 125 SER N N 106.2316 0.0192 1 463 126 126 ILE H H 7.9833 0.0014 1 464 126 126 ILE CA C 60.1283 0.0635 1 465 126 126 ILE CB C 40.0700 0.0186 1 466 126 126 ILE N N 117.4970 0.0287 1 467 127 127 LEU H H 8.2207 0.0009 1 468 127 127 LEU CA C 58.0100 . 1 469 127 127 LEU CB C 43.3143 . 1 470 127 127 LEU N N 130.5895 0.0182 1 stop_ save_ save_assigned_chem_shift_list_minor_conformer _Saveframe_category assigned_chemical_shifts _Details 'This file contains only the atoms whose chemical shift differ from those of the major conformer.' loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 'RNase 6, Minor_conformer' _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 PRO CA C 62.3622 0.0075 6 2 2 2 PRO CB C 33.8049 . 6 3 3 3 LYS H H 8.0949 0.0006 6 4 3 3 LYS CA C 56.9782 0.0287 6 5 3 3 LYS CB C 33.0124 0.0551 6 6 3 3 LYS N N 120.2789 0.0161 6 7 4 4 ARG H H 8.2223 0.0008 6 8 4 4 ARG CB C 30.2453 0.0767 6 9 4 4 ARG N N 119.8143 0.0235 6 10 5 5 LEU H H 8.0615 0.0041 6 11 5 5 LEU N N 123.2814 0.0580 6 12 8 8 ALA H H 10.2511 0.0015 6 13 8 8 ALA N N 124.0578 0.0532 6 14 13 13 ILE H H 8.2735 0.0016 6 15 13 13 ILE N N 118.7369 0.0361 6 16 15 15 HIS H H 7.7400 0.0016 6 17 18 18 PRO CA C 62.5134 0.0931 6 18 18 18 PRO CB C 32.7999 0.0620 6 19 19 19 SER H H 7.9740 0.0017 6 20 19 19 SER CA C 54.4589 . 6 21 19 19 SER CB C 63.2533 . 6 22 19 19 SER N N 113.0562 0.0584 6 23 24 24 ASN H H 9.2917 0.0007 6 24 25 25 ARG H H 7.2392 0.0003 6 25 25 25 ARG CA C 58.4420 0.0010 6 26 25 25 ARG CB C 30.7010 0.0842 6 27 25 25 ARG N N 119.3924 0.0386 6 28 26 26 ALA H H 8.4542 0.0014 6 29 26 26 ALA CA C 55.0065 0.0373 6 30 26 26 ALA CB C 19.9932 0.0136 6 31 26 26 ALA N N 123.2963 0.0405 6 32 27 27 MET H H 8.6357 0.0010 6 33 27 27 MET N N 112.5125 0.0682 6 34 28 28 SER H H 7.4838 0.0060 6 35 28 28 SER N N 116.2732 0.0691 6 36 29 29 GLY H H 7.5765 0.0005 6 37 29 29 GLY N N 106.8461 0.0005 6 38 31 31 ASN H H 8.8932 0.0024 6 39 32 32 ASN H H 8.3441 0.0030 6 40 42 42 THR H H 8.1843 0.0024 6 41 42 42 THR N N 123.9496 0.0302 6 42 43 43 PHE H H 9.2236 0.0044 6 43 45 45 HIS H H 8.3706 0.0017 6 44 45 45 HIS N N 122.6402 0.0607 6 45 47 47 SER H H 9.1516 0.0015 6 46 47 47 SER CA C 56.7120 . 6 47 47 47 SER CB C 65.4140 0.0209 6 48 47 47 SER N N 115.7568 0.0483 6 49 48 48 PHE H H 9.5621 0.0009 6 50 48 48 PHE N N 121.9901 0.0155 6 51 49 49 GLN H H 8.9825 0.0014 6 52 49 49 GLN N N 116.7740 0.0463 6 53 51 51 VAL H H 8.1744 0.0026 6 54 51 51 VAL N N 123.6819 0.0516 6 55 52 52 ALA H H 8.8300 0.0045 6 56 52 52 ALA N N 120.7846 0.0333 6 57 53 53 ALA H H 7.4100 0.0014 6 58 78 78 MET H H 9.0642 0.0015 6 59 78 78 MET N N 118.9041 0.0102 6 60 79 79 THR H H 8.5398 0.0033 6 61 79 79 THR N N 118.8795 0.0739 6 62 83 83 LEU H H 8.7484 0.0026 6 63 83 83 LEU N N 128.2117 0.0303 6 64 93 93 TYR H H 9.3968 0.0047 6 65 93 93 TYR N N 120.6703 0.0687 6 66 96 96 ALA H H 8.7134 0.0012 6 67 97 97 ALA H H 8.7467 0.0015 6 68 97 97 ALA N N 127.7789 0.0409 6 69 105 105 ALA H H 8.7845 0.0034 6 70 122 122 HIS H H 7.3057 . 6 stop_ save_