data_4138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton Resonance Assignments of RC-RNase ; _BMRB_accession_number 4138 _BMRB_flat_file_name bmr4138.str _Entry_type original _Submission_date 1998-05-06 _Accession_date 1998-05-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; RC-RNase is a pyrimidine-guanine sequence-specific ribonuclease from the oocytes of Rana catesbeiana. 1H chemical shifts were obtained at 310K and pH3.5 in the presence of 50mM phosphate buffer. Most of the spin systems have been identified. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Chinpan . . 2 Hom Kellie . . 3 Huang Rong-Fong . . 4 Chou Ping-Jung . . 5 Laio You-Di . . 6 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 650 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 1998-06-15 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Chen, C., Hom, K., Huang, R.-F., Chou, P.-J., Laio, Y.-D., Huang, T.-H., "The Secondary Structure of a Pyrimidine-Guanine Sequence-Specific Ribonuclease Possessing Cytotoxic Activity from the Oocytes of Rana catesbeiana," J. Biomol NMR, 331-344 (1996). ; _Citation_title ; The Secondary Structure of a Pyrimidine-Guanine Sequence-Specific Ribonuclease Possessing Cytotoxic Activity from the Oocytes of Rana catesbeiana ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 97111348 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Chinpan . . 2 Hom Kellie . . 3 Huang Rong-Fong . . 4 Chou Ping-Jung . . 5 Laio You-Di . . 6 Huang Tai-huang . . stop_ _Journal_abbreviation 'J. Biomol NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 8 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 331 _Page_last 344 _Year 1996 _Details . loop_ _Keyword RC-RNase Cytotoxicity 'Sialic acid' stop_ save_ ################################## # Molecular system description # ################################## save_system_RC-RNase _Saveframe_category molecular_system _Mol_system_name 'Rana catesbeiana RNase' _Abbreviation_common RC-RNase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RC-RNase $RC-RNase stop_ _System_molecular_weight 12440 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function RNase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RC-RNase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RC-RNase _Abbreviation_common RC-RNase _Molecular_mass 12440 _Mol_thiol_state . _Details ; RC-RNase is a pyrimidine-guanine sequence-specific ribonuclease from the oocytes of Rana catesbeiana. Its sequence is identical to a sialic-acid binding lectin(SBL-C) from Rana catesbeiana oocyte ; ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; XNWATFQQKHIINTPIINCN TIMDNNIYIVGGQCKRVNTF IISSATTVKAICTGVINMNV LSTTRFQLNTCTRTSITPRP CPYSSRTETNYICVKCENQY PVHFAGIGRCP ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ASN 3 TRP 4 ALA 5 THR 6 PHE 7 GLN 8 GLN 9 LYS 10 HIS 11 ILE 12 ILE 13 ASN 14 THR 15 PRO 16 ILE 17 ILE 18 ASN 19 CYS 20 ASN 21 THR 22 ILE 23 MET 24 ASP 25 ASN 26 ASN 27 ILE 28 TYR 29 ILE 30 VAL 31 GLY 32 GLY 33 GLN 34 CYS 35 LYS 36 ARG 37 VAL 38 ASN 39 THR 40 PHE 41 ILE 42 ILE 43 SER 44 SER 45 ALA 46 THR 47 THR 48 VAL 49 LYS 50 ALA 51 ILE 52 CYS 53 THR 54 GLY 55 VAL 56 ILE 57 ASN 58 MET 59 ASN 60 VAL 61 LEU 62 SER 63 THR 64 THR 65 ARG 66 PHE 67 GLN 68 LEU 69 ASN 70 THR 71 CYS 72 THR 73 ARG 74 THR 75 SER 76 ILE 77 THR 78 PRO 79 ARG 80 PRO 81 CYS 82 PRO 83 TYR 84 SER 85 SER 86 ARG 87 THR 88 GLU 89 THR 90 ASN 91 TYR 92 ILE 93 CYS 94 VAL 95 LYS 96 CYS 97 GLU 98 ASN 99 GLN 100 TYR 101 PRO 102 VAL 103 HIS 104 PHE 105 ALA 106 GLY 107 ILE 108 GLY 109 ARG 110 CYS 111 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 1BC4 "The Solution Structure Of A Cytotoxic Ribonuclease From The Oocytes Of Rana Catesbeiana (Bullfrog), Nmr, 15 Structures" 99.10 111 100.00 100.00 1.67e-72 PDB 1KM8 "The Structure Of A Cytotoxic Ribonuclease From The Oocyte Of Rana Catesbeiana (Bullfrog)" 99.10 111 100.00 100.00 1.67e-72 PDB 1KM9 "The Structure Of A Cytotoxic Ribonuclease From The Oocyte Of Rana Catesbeiana (Bullfrog)" 99.10 111 100.00 100.00 1.67e-72 PDB 1M07 "Residues Involved In The Catalysis And Base Specificity Of Cytotoxic Ribonuclease From Bullfrog (rana Catesbeiana)" 99.10 111 100.00 100.00 1.67e-72 GB AAD10702 "ribonuclease precursor [Rana catesbeiana]" 99.10 133 100.00 100.00 2.67e-73 SP P11916 "RecName: Full=Oocytes ribonuclease; AltName: Full=RC-RNase; AltName: Full=Sialic acid-binding lectin; Short=SBL-C; Flags: Precu" 99.10 133 100.00 100.00 2.67e-73 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OE OE O . 0 . ? OXT OXT O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Cell_type $RC-RNase bull-frog 8400 Eukaryota Metazoa Rana Catesbeiana oocytes 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 $RC-RNase 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RC-RNase . mM 2 3 . H2O 90 % . . . D2O 10 % . . . 'phosphate buffer' 50 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . n/a temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 DSS H 1 methyl ppm 0.0 external direct . . . 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_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details ; A single set of peak assignments. The ambiguous code "9" indicates the second shift was observed, and the second shift will be listed separately. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name RC-RNase _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 PCA HA H 3.89 . 1 2 . 2 ASN H H 8.04 . 1 3 . 2 ASN HA H 4.65 . 1 4 . 2 ASN HB2 H 3.31 . 2 5 . 2 ASN HB3 H 3.21 . 2 6 . 2 ASN HD21 H 7.82 . 2 7 . 2 ASN HD22 H 7.12 . 2 8 . 3 TRP H H 9.36 . 1 9 . 3 TRP HA H 5.54 . 1 10 . 3 TRP HB2 H 3.17 . 2 11 . 3 TRP HB3 H 3.04 . 2 12 . 3 TRP HD1 H 7.14 . 1 13 . 3 TRP HE1 H 10.41 . 1 14 . 3 TRP HE3 H 8.42 . 1 15 . 3 TRP HZ2 H 7.46 . 1 16 . 3 TRP HZ3 H 6.87 . 1 17 . 3 TRP HH2 H 7.37 . 1 18 . 4 ALA H H 8.72 . 1 19 . 4 ALA HA H 3.80 . 1 20 . 4 ALA HB H 1.40 . 1 21 . 5 THR H H 8.55 . 1 22 . 5 THR HA H 4.00 . 1 23 . 5 THR HB H 3.90 . 1 24 . 5 THR HG2 H 1.31 . 1 25 . 6 PHE H H 8.83 . 1 26 . 6 PHE HA H 4.34 . 1 27 . 6 PHE HB2 H 3.62 . 2 28 . 6 PHE HB3 H 3.20 . 2 29 . 6 PHE HD1 H 7.20 . 1 30 . 6 PHE HD2 H 7.20 . 1 31 . 6 PHE HE1 H 7.01 . 1 32 . 6 PHE HE2 H 7.01 . 1 33 . 6 PHE HZ H 6.83 . 1 34 . 7 GLN H H 8.39 . 1 35 . 7 GLN HA H 3.55 . 1 36 . 7 GLN HB2 H 1.30 . 2 37 . 7 GLN HB3 H 1.67 . 2 38 . 7 GLN HG2 H 1.85 . 1 39 . 7 GLN HG3 H 1.85 . 1 40 . 8 GLN H H 7.41 . 1 41 . 8 GLN HA H 3.91 . 1 42 . 8 GLN HB2 H 2.20 . 2 43 . 8 GLN HB3 H 2.03 . 2 44 . 8 GLN HG2 H 2.43 . 1 45 . 8 GLN HG3 H 2.43 . 1 46 . 8 GLN HE21 H 7.28 . 2 47 . 8 GLN HE22 H 6.64 . 2 48 . 9 LYS H H 8.22 . 1 49 . 9 LYS HA H 3.96 . 1 50 . 9 LYS HB2 H 1.44 . 2 51 . 9 LYS HB3 H 1.00 . 2 52 . 9 LYS HG2 H 0.85 . 1 53 . 9 LYS HG3 H 0.85 . 1 54 . 9 LYS HD2 H 1.37 . 1 55 . 9 LYS HD3 H 1.37 . 1 56 . 9 LYS HE2 H 2.02 . 1 57 . 9 LYS HE3 H 2.02 . 1 58 . 10 HIS H H 7.90 . 1 59 . 10 HIS HA H 4.65 . 1 60 . 10 HIS HB2 H 2.75 . 2 61 . 10 HIS HB3 H 2.19 . 2 62 . 10 HIS HD2 H 6.59 . 1 63 . 10 HIS HE1 H 8.52 . 1 64 . 11 ILE H H 8.50 . 1 65 . 11 ILE HA H 5.02 . 1 66 . 11 ILE HB H 2.03 . 1 67 . 11 ILE HG12 H 1.72 . 2 68 . 11 ILE HG13 H 1.13 . 2 69 . 11 ILE HG2 H 0.95 . 1 70 . 11 ILE HD1 H 0.95 . 1 71 . 12 ILE H H 8.72 . 1 72 . 12 ILE HA H 4.81 . 1 73 . 12 ILE HB H 1.83 . 1 74 . 12 ILE HG12 H 1.35 . 1 75 . 12 ILE HG13 H 1.35 . 1 76 . 12 ILE HG2 H 0.86 . 1 77 . 12 ILE HD1 H 0.86 . 1 78 . 13 ASN H H 8.19 . 1 79 . 13 ASN HA H 4.90 . 1 80 . 13 ASN HB2 H 2.88 . 1 81 . 13 ASN HB3 H 2.88 . 1 82 . 13 ASN HD21 H 7.32 . 2 83 . 13 ASN HD22 H 6.76 . 2 84 . 14 THR H H 7.14 . 1 85 . 14 THR HA H 4.84 . 1 86 . 14 THR HB H 4.17 . 1 87 . 14 THR HG2 H 1.11 . 1 88 . 15 PRO HA H 4.35 . 1 89 . 15 PRO HB2 H 1.73 . 1 90 . 15 PRO HB3 H 1.73 . 1 91 . 15 PRO HG2 H 2.37 . 2 92 . 15 PRO HG3 H 2.05 . 2 93 . 15 PRO HD2 H 3.72 . 2 94 . 15 PRO HD3 H 3.58 . 2 95 . 16 ILE H H 7.70 . 1 96 . 16 ILE HA H 4.01 . 1 97 . 16 ILE HB H 1.76 . 1 98 . 16 ILE HG12 H 1.32 . 2 99 . 16 ILE HG13 H 1.03 . 2 100 . 16 ILE HG2 H 0.71 . 1 101 . 16 ILE HD1 H 0.62 . 1 102 . 17 ILE H H 7.72 . 9 103 . 17 ILE HA H 4.13 . 1 104 . 17 ILE HB H 1.42 . 1 105 . 17 ILE HG2 H 0.71 . 1 106 . 17 ILE HD1 H 0.49 . 1 107 . 18 ASN H H 8.26 . 1 108 . 18 ASN HA H 4.88 . 1 109 . 18 ASN HB2 H 3.07 . 2 110 . 18 ASN HB3 H 2.62 . 2 111 . 18 ASN HD21 H 7.54 . 2 112 . 18 ASN HD22 H 7.04 . 2 113 . 19 CYS H H 9.51 . 1 114 . 19 CYS HA H 4.06 . 1 115 . 19 CYS HB2 H 2.81 . 2 116 . 19 CYS HB3 H 2.43 . 2 117 . 20 ASN H H 8.19 . 1 118 . 20 ASN HA H 4.48 . 1 119 . 20 ASN HB2 H 2.98 . 1 120 . 20 ASN HB3 H 2.98 . 1 121 . 20 ASN HD21 H 7.40 . 2 122 . 20 ASN HD22 H 6.90 . 2 123 . 21 THR H H 7.39 . 1 124 . 21 THR HA H 4.30 . 1 125 . 21 THR HB H 4.18 . 1 126 . 21 THR HG2 H 1.23 . 1 127 . 22 ILE H H 7.96 . 9 128 . 22 ILE HA H 3.99 . 1 129 . 22 ILE HB H 1.53 . 1 130 . 23 MET H H 7.19 . 1 131 . 23 MET HA H 4.56 . 1 132 . 23 MET HB2 H 1.39 . 2 133 . 23 MET HB3 H 0.51 . 2 134 . 23 MET HG2 H 2.17 . 2 135 . 23 MET HG3 H 1.70 . 2 136 . 24 ASP H H 7.16 . 1 137 . 24 ASP HA H 4.94 . 1 138 . 24 ASP HB2 H 3.12 . 2 139 . 24 ASP HB3 H 2.63 . 2 140 . 25 ASN H H 8.03 . 1 141 . 25 ASN HA H 4.69 . 1 142 . 25 ASN HB2 H 2.85 . 2 143 . 25 ASN HB3 H 2.66 . 2 144 . 25 ASN HD21 H 8.15 . 2 145 . 25 ASN HD22 H 6.85 . 2 146 . 26 ASN H H 8.94 . 1 147 . 26 ASN HA H 4.36 . 1 148 . 26 ASN HB2 H 2.87 . 2 149 . 26 ASN HB3 H 2.82 . 2 150 . 26 ASN HD21 H 7.45 . 2 151 . 26 ASN HD22 H 6.81 . 2 152 . 27 ILE H H 8.15 . 1 153 . 27 ILE HA H 4.04 . 1 154 . 27 ILE HB H 1.53 . 1 155 . 27 ILE HG2 H 0.55 . 1 156 . 27 ILE HD1 H 0.28 . 1 157 . 28 TYR H H 7.80 . 1 158 . 28 TYR HA H 4.76 . 1 159 . 28 TYR HB2 H 3.51 . 2 160 . 28 TYR HB3 H 3.13 . 2 161 . 28 TYR HD1 H 6.96 . 1 162 . 28 TYR HD2 H 6.96 . 1 163 . 28 TYR HE1 H 6.54 . 1 164 . 28 TYR HE2 H 6.54 . 1 165 . 29 ILE H H 7.35 . 1 166 . 29 ILE HA H 4.51 . 1 167 . 29 ILE HB H 2.14 . 1 168 . 30 VAL H H 8.53 . 1 169 . 30 VAL HA H 4.40 . 1 170 . 30 VAL HB H 2.04 . 1 171 . 30 VAL HG1 H 1.01 . 1 172 . 30 VAL HG2 H 1.01 . 1 173 . 31 GLY H H 9.36 . 1 174 . 31 GLY HA2 H 3.93 . 1 175 . 31 GLY HA3 H 3.93 . 1 176 . 32 GLY H H 8.34 . 1 177 . 32 GLY HA2 H 4.20 . 2 178 . 32 GLY HA3 H 3.56 . 2 179 . 33 GLN H H 7.64 . 1 180 . 33 GLN HA H 4.85 . 1 181 . 33 GLN HB2 H 2.09 . 2 182 . 33 GLN HB3 H 1.97 . 2 183 . 33 GLN HG2 H 2.35 . 1 184 . 33 GLN HG3 H 2.35 . 1 185 . 33 GLN HE21 H 7.50 . 2 186 . 33 GLN HE22 H 6.80 . 2 187 . 34 CYS H H 8.43 . 1 188 . 34 CYS HA H 3.83 . 1 189 . 34 CYS HB2 H 2.40 . 2 190 . 34 CYS HB3 H 1.08 . 2 191 . 35 LYS H H 8.38 . 1 192 . 35 LYS HA H 4.25 . 1 193 . 35 LYS HB2 H 1.66 . 1 194 . 35 LYS HB3 H 1.66 . 1 195 . 35 LYS HG2 H 1.00 . 1 196 . 35 LYS HG3 H 1.00 . 1 197 . 35 LYS HD2 H 1.14 . 1 198 . 35 LYS HD3 H 1.14 . 1 199 . 36 ARG H H 9.02 . 1 200 . 36 ARG HA H 3.87 . 1 201 . 36 ARG HB2 H 2.08 . 2 202 . 36 ARG HB3 H 1.90 . 2 203 . 36 ARG HG2 H 1.79 . 2 204 . 36 ARG HG3 H 1.65 . 2 205 . 36 ARG HD2 H 3.38 . 2 206 . 36 ARG HD3 H 3.23 . 2 207 . 36 ARG HE H 7.37 . 1 208 . 37 VAL H H 7.71 . 9 209 . 37 VAL HA H 5.41 . 9 210 . 37 VAL HB H 2.01 . 1 211 . 37 VAL HG1 H 0.96 . 2 212 . 37 VAL HG2 H 0.91 . 2 213 . 38 ASN H H 8.41 . 1 214 . 38 ASN HA H 4.84 . 1 215 . 38 ASN HB2 H 2.21 . 2 216 . 38 ASN HB3 H 1.92 . 2 217 . 38 ASN HD21 H 7.87 . 2 218 . 38 ASN HD22 H 7.31 . 2 219 . 39 THR H H 8.80 . 1 220 . 39 THR HA H 4.46 . 1 221 . 39 THR HB H 4.41 . 1 222 . 39 THR HG2 H 0.81 . 1 223 . 40 PHE H H 9.38 . 1 224 . 40 PHE HA H 4.77 . 1 225 . 40 PHE HB2 H 3.07 . 2 226 . 40 PHE HB3 H 2.71 . 2 227 . 40 PHE HD1 H 7.08 . 1 228 . 40 PHE HD2 H 7.08 . 1 229 . 40 PHE HE1 H 6.93 . 1 230 . 40 PHE HE2 H 6.93 . 1 231 . 40 PHE HZ H 7.03 . 1 232 . 41 ILE H H 9.36 . 1 233 . 41 ILE HA H 4.32 . 1 234 . 41 ILE HB H 1.74 . 1 235 . 41 ILE HG12 H 0.78 . 1 236 . 41 ILE HG13 H 0.78 . 1 237 . 41 ILE HG2 H 0.70 . 1 238 . 41 ILE HD1 H 0.58 . 1 239 . 42 ILE H H 8.68 . 9 240 . 42 ILE HA H 4.89 . 9 241 . 42 ILE HB H 1.96 . 1 242 . 42 ILE HG12 H 1.27 . 1 243 . 42 ILE HG13 H 1.27 . 1 244 . 42 ILE HG2 H 0.74 . 1 245 . 42 ILE HD1 H 0.62 . 1 246 . 43 SER H H 8.10 . 1 247 . 43 SER HA H 4.65 . 1 248 . 43 SER HB2 H 4.23 . 2 249 . 43 SER HB3 H 3.26 . 2 250 . 44 SER H H 8.41 . 1 251 . 44 SER HA H 4.73 . 1 252 . 44 SER HB2 H 4.27 . 2 253 . 44 SER HB3 H 4.10 . 2 254 . 45 ALA H H 9.34 . 1 255 . 45 ALA HA H 4.32 . 1 256 . 45 ALA HB H 1.77 . 1 257 . 46 THR H H 8.28 . 1 258 . 46 THR HA H 4.01 . 1 259 . 46 THR HB H 4.24 . 1 260 . 46 THR HG2 H 1.38 . 1 261 . 47 THR H H 7.47 . 1 262 . 47 THR HA H 4.08 . 1 263 . 47 THR HB H 4.41 . 1 264 . 47 THR HG2 H 1.42 . 1 265 . 48 VAL H H 7.47 . 1 266 . 48 VAL HA H 3.83 . 1 267 . 48 VAL HB H 2.40 . 1 268 . 48 VAL HG1 H 1.09 . 2 269 . 48 VAL HG2 H 1.06 . 2 270 . 49 LYS H H 8.56 . 1 271 . 49 LYS HA H 3.07 . 1 272 . 49 LYS HB2 H 1.80 . 2 273 . 49 LYS HB3 H 1.68 . 2 274 . 49 LYS HG2 H 1.03 . 2 275 . 49 LYS HG3 H 0.60 . 2 276 . 49 LYS HD2 H 1.32 . 1 277 . 49 LYS HD3 H 1.32 . 1 278 . 49 LYS HE2 H 2.59 . 2 279 . 49 LYS HE3 H 2.28 . 2 280 . 50 ALA H H 7.28 . 1 281 . 50 ALA HA H 4.05 . 1 282 . 50 ALA HB H 1.54 . 1 283 . 51 ILE H H 7.68 . 1 284 . 51 ILE HA H 3.77 . 1 285 . 51 ILE HB H 1.70 . 1 286 . 51 ILE HG12 H 1.00 . 1 287 . 51 ILE HG13 H 1.00 . 1 288 . 51 ILE HG2 H 0.78 . 1 289 . 51 ILE HD1 H 0.78 . 1 290 . 52 CYS H H 7.27 . 1 291 . 52 CYS HA H 4.72 . 1 292 . 52 CYS HB2 H 2.85 . 2 293 . 52 CYS HB3 H 2.01 . 2 294 . 53 THR H H 7.34 . 1 295 . 53 THR HA H 3.75 . 1 296 . 53 THR HB H 4.01 . 1 297 . 53 THR HG2 H 1.20 . 1 298 . 54 GLY H H 9.24 . 1 299 . 54 GLY HA2 H 4.08 . 2 300 . 54 GLY HA3 H 3.54 . 2 301 . 55 VAL H H 8.05 . 1 302 . 55 VAL HA H 4.04 . 1 303 . 55 VAL HB H 1.87 . 1 304 . 55 VAL HG1 H 0.79 . 1 305 . 55 VAL HG2 H 0.79 . 1 306 . 56 ILE H H 8.14 . 1 307 . 56 ILE HA H 3.85 . 1 308 . 56 ILE HB H 1.97 . 1 309 . 56 ILE HG12 H 1.47 . 1 310 . 56 ILE HG13 H 1.47 . 1 311 . 56 ILE HG2 H 0.98 . 1 312 . 56 ILE HD1 H 0.77 . 1 313 . 57 ASN H H 8.49 . 1 314 . 57 ASN HA H 5.30 . 1 315 . 57 ASN HB2 H 2.88 . 2 316 . 57 ASN HB3 H 2.83 . 2 317 . 57 ASN HD21 H 7.46 . 2 318 . 57 ASN HD22 H 6.77 . 2 319 . 58 MET H H 8.15 . 1 320 . 58 MET HA H 4.50 . 1 321 . 58 MET HB2 H 2.55 . 1 322 . 58 MET HB3 H 2.55 . 1 323 . 58 MET HG2 H 2.71 . 2 324 . 58 MET HG3 H 1.71 . 2 325 . 59 ASN H H 8.51 . 1 326 . 59 ASN HA H 5.52 . 1 327 . 59 ASN HB2 H 2.68 . 2 328 . 59 ASN HB3 H 2.37 . 2 329 . 59 ASN HD21 H 7.41 . 2 330 . 59 ASN HD22 H 6.44 . 2 331 . 60 VAL H H 9.13 . 1 332 . 60 VAL HA H 4.20 . 1 333 . 60 VAL HB H 1.82 . 1 334 . 60 VAL HG1 H 0.90 . 2 335 . 60 VAL HG2 H 0.84 . 2 336 . 61 LEU H H 8.20 . 1 337 . 61 LEU HA H 4.83 . 1 338 . 61 LEU HB2 H 1.73 . 2 339 . 61 LEU HB3 H 1.35 . 2 340 . 61 LEU HG H 1.08 . 1 341 . 61 LEU HD1 H 0.70 . 2 342 . 61 LEU HD2 H 0.50 . 2 343 . 62 SER H H 9.69 . 1 344 . 62 SER HA H 4.47 . 1 345 . 62 SER HB2 H 4.96 . 2 346 . 62 SER HB3 H 4.33 . 2 347 . 62 SER HG H 6.13 . 1 348 . 63 THR H H 7.52 . 1 349 . 63 THR HA H 4.60 . 1 350 . 63 THR HB H 3.95 . 1 351 . 63 THR HG2 H 0.98 . 1 352 . 64 THR H H 8.81 . 1 353 . 64 THR HA H 4.34 . 1 354 . 64 THR HB H 4.34 . 1 355 . 64 THR HG2 H 1.34 . 1 356 . 65 ARG H H 8.41 . 1 357 . 65 ARG HA H 3.71 . 1 358 . 65 ARG HB2 H 1.34 . 1 359 . 65 ARG HB3 H 1.34 . 1 360 . 65 ARG HG2 H 1.07 . 2 361 . 65 ARG HG3 H 0.18 . 2 362 . 65 ARG HD2 H 2.86 . 2 363 . 65 ARG HD3 H 2.75 . 2 364 . 65 ARG HE H 6.84 . 1 365 . 66 PHE H H 8.54 . 9 366 . 66 PHE HA H 4.54 . 9 367 . 66 PHE HB2 H 3.03 . 2 368 . 66 PHE HB3 H 2.70 . 2 369 . 66 PHE HD1 H 7.45 . 1 370 . 66 PHE HD2 H 7.45 . 1 371 . 66 PHE HE1 H 7.36 . 1 372 . 66 PHE HE2 H 7.36 . 1 373 . 66 PHE HZ H 7.45 . 1 374 . 67 GLN H H 9.20 . 9 375 . 67 GLN HA H 4.57 . 9 376 . 67 GLN HB2 H 2.24 . 2 377 . 67 GLN HB3 H 2.15 . 2 378 . 67 GLN HG2 H 2.47 . 2 379 . 67 GLN HG3 H 2.40 . 2 380 . 67 GLN HE21 H 7.36 . 2 381 . 67 GLN HE22 H 6.87 . 2 382 . 68 LEU H H 8.96 . 9 383 . 68 LEU HA H 5.58 . 9 384 . 68 LEU HB2 H 1.85 . 1 385 . 68 LEU HB3 H 1.85 . 1 386 . 68 LEU HG H 1.99 . 1 387 . 68 LEU HD1 H 1.28 . 2 388 . 68 LEU HD2 H 0.82 . 2 389 . 69 ASN H H 9.00 . 9 390 . 69 ASN HA H 5.23 . 9 391 . 69 ASN HB2 H 2.82 . 2 392 . 69 ASN HB3 H 2.46 . 2 393 . 69 ASN HD21 H 6.87 . 2 394 . 69 ASN HD22 H 6.54 . 2 395 . 70 THR H H 9.16 . 1 396 . 70 THR HA H 4.98 . 1 397 . 70 THR HB H 3.92 . 1 398 . 70 THR HG2 H 1.00 . 1 399 . 71 CYS H H 8.80 . 1 400 . 71 CYS HA H 5.76 . 1 401 . 71 CYS HB2 H 2.89 . 2 402 . 71 CYS HB3 H 2.70 . 2 403 . 72 THR H H 9.27 . 1 404 . 72 THR HA H 5.12 . 1 405 . 72 THR HB H 3.89 . 1 406 . 72 THR HG2 H 1.22 . 1 407 . 73 ARG H H 9.62 . 1 408 . 73 ARG HA H 3.52 . 1 409 . 73 ARG HB2 H 1.75 . 2 410 . 73 ARG HB3 H 1.18 . 2 411 . 74 THR H H 9.04 . 1 412 . 74 THR HA H 4.31 . 1 413 . 74 THR HB H 4.12 . 1 414 . 74 THR HG2 H 1.18 . 1 415 . 75 SER H H 7.14 . 1 416 . 75 SER HA H 4.43 . 1 417 . 75 SER HB2 H 3.66 . 2 418 . 75 SER HB3 H 3.63 . 2 419 . 76 ILE H H 8.15 . 1 420 . 76 ILE HA H 4.04 . 1 421 . 76 ILE HB H 1.71 . 1 422 . 76 ILE HG2 H 0.86 . 1 423 . 76 ILE HD1 H 0.68 . 1 424 . 77 THR H H 7.43 . 1 425 . 77 THR HA H 4.84 . 1 426 . 77 THR HB H 3.33 . 1 427 . 77 THR HG2 H 0.97 . 1 428 . 78 PRO HB2 H 1.77 . 2 429 . 78 PRO HB3 H 1.65 . 2 430 . 78 PRO HG2 H 1.96 . 2 431 . 78 PRO HG3 H 1.89 . 2 432 . 78 PRO HD2 H 3.84 . 2 433 . 78 PRO HD3 H 3.67 . 2 434 . 78 PRO HA H 4.49 . 1 435 . 79 ARG HA H 4.18 . 1 436 . 79 ARG HB2 H 1.90 . 2 437 . 79 ARG HB3 H 1.84 . 2 438 . 79 ARG HG2 H 1.69 . 1 439 . 79 ARG HG3 H 1.69 . 1 440 . 79 ARG HD2 H 3.17 . 1 441 . 79 ARG HD3 H 3.17 . 1 442 . 80 PRO HA H 4.68 . 1 443 . 80 PRO HB2 H 2.03 . 1 444 . 80 PRO HB3 H 2.03 . 1 445 . 80 PRO HG2 H 2.22 . 1 446 . 80 PRO HG3 H 2.22 . 1 447 . 80 PRO HD2 H 3.62 . 2 448 . 80 PRO HD3 H 3.50 . 2 449 . 81 CYS H H 8.43 . 1 450 . 81 CYS HA H 3.83 . 1 451 . 81 CYS HB2 H 2.21 . 2 452 . 81 CYS HB3 H 1.93 . 2 453 . 82 PRO HA H 4.84 . 1 454 . 82 PRO HB2 H 1.83 . 1 455 . 82 PRO HB3 H 1.83 . 1 456 . 82 PRO HG2 H 1.47 . 1 457 . 82 PRO HG3 H 1.47 . 1 458 . 82 PRO HD2 H 3.25 . 2 459 . 82 PRO HD3 H 3.24 . 2 460 . 83 TYR H H 8.94 . 1 461 . 83 TYR HA H 5.17 . 1 462 . 83 TYR HB2 H 2.60 . 2 463 . 83 TYR HB3 H 2.52 . 2 464 . 83 TYR HD1 H 7.23 . 9 465 . 83 TYR HD2 H 7.23 . 9 466 . 83 TYR HE1 H 6.75 . 9 467 . 83 TYR HE2 H 6.75 . 9 468 . 84 SER H H 9.33 . 1 469 . 84 SER HA H 4.83 . 1 470 . 84 SER HB2 H 3.97 . 2 471 . 84 SER HB3 H 3.79 . 2 472 . 85 SER H H 8.41 . 1 473 . 85 SER HA H 5.55 . 1 474 . 85 SER HB2 H 4.04 . 2 475 . 85 SER HB3 H 3.68 . 2 476 . 86 ARG H H 8.50 . 9 477 . 86 ARG HA H 4.82 . 9 478 . 86 ARG HB2 H 1.84 . 1 479 . 86 ARG HB3 H 1.84 . 1 480 . 86 ARG HG2 H 1.72 . 2 481 . 86 ARG HG3 H 1.47 . 2 482 . 86 ARG HD2 H 3.26 . 2 483 . 86 ARG HD3 H 3.25 . 2 484 . 86 ARG HE H 7.16 . 1 485 . 87 THR H H 8.78 . 9 486 . 87 THR HA H 5.40 . 9 487 . 87 THR HB H 4.30 . 9 488 . 87 THR HG2 H 1.25 . 1 489 . 88 GLU H H 8.48 . 9 490 . 88 GLU HA H 4.71 . 9 491 . 88 GLU HB2 H 1.93 . 1 492 . 88 GLU HB3 H 1.93 . 1 493 . 88 GLU HG2 H 2.20 . 2 494 . 88 GLU HG3 H 2.12 . 2 495 . 89 THR H H 8.51 . 1 496 . 89 THR HA H 5.51 . 1 497 . 89 THR HB H 3.89 . 1 498 . 89 THR HG2 H 0.92 . 1 499 . 90 ASN H H 8.50 . 1 500 . 90 ASN HA H 5.85 . 1 501 . 90 ASN HB2 H 2.57 . 2 502 . 90 ASN HB3 H 2.54 . 2 503 . 90 ASN HD21 H 7.25 . 2 504 . 90 ASN HD22 H 6.61 . 2 505 . 91 TYR H H 9.20 . 1 506 . 91 TYR HA H 4.58 . 1 507 . 91 TYR HB2 H 2.87 . 2 508 . 91 TYR HB3 H 2.51 . 2 509 . 91 TYR HD1 H 7.06 . 1 510 . 91 TYR HD2 H 7.06 . 1 511 . 91 TYR HE1 H 6.70 . 1 512 . 91 TYR HE2 H 6.70 . 1 513 . 92 ILE H H 8.82 . 1 514 . 92 ILE HA H 4.98 . 1 515 . 92 ILE HB H 2.35 . 1 516 . 92 ILE HG12 H 1.12 . 2 517 . 92 ILE HG13 H 0.73 . 2 518 . 92 ILE HG2 H 0.53 . 1 519 . 92 ILE HD1 H 0.32 . 1 520 . 93 CYS H H 8.70 . 1 521 . 93 CYS HA H 5.73 . 1 522 . 93 CYS HB2 H 3.09 . 2 523 . 93 CYS HB3 H 2.06 . 2 524 . 94 VAL H H 8.85 . 1 525 . 94 VAL HA H 4.79 . 1 526 . 94 VAL HB H 1.91 . 1 527 . 94 VAL HG1 H 0.73 . 1 528 . 94 VAL HG2 H 0.73 . 1 529 . 95 LYS H H 8.31 . 1 530 . 95 LYS HA H 4.78 . 1 531 . 95 LYS HB2 H 1.92 . 2 532 . 95 LYS HB3 H 1.88 . 2 533 . 95 LYS HG2 H 1.03 . 1 534 . 95 LYS HG3 H 1.03 . 1 535 . 95 LYS HD2 H 1.55 . 1 536 . 95 LYS HD3 H 1.55 . 1 537 . 96 CYS H H 8.70 . 1 538 . 96 CYS HA H 5.25 . 1 539 . 96 CYS HB2 H 2.94 . 2 540 . 96 CYS HB3 H 2.53 . 2 541 . 97 GLU H H 9.11 . 1 542 . 97 GLU HA H 5.07 . 1 543 . 97 GLU HB2 H 2.05 . 2 544 . 97 GLU HB3 H 1.82 . 2 545 . 97 GLU HG2 H 2.38 . 2 546 . 97 GLU HG3 H 2.27 . 2 547 . 98 ASN H H 10.43 . 1 548 . 98 ASN HA H 4.38 . 1 549 . 98 ASN HB2 H 3.23 . 2 550 . 98 ASN HB3 H 2.88 . 2 551 . 98 ASN HD21 H 7.70 . 2 552 . 98 ASN HD22 H 6.95 . 2 553 . 99 GLN H H 8.04 . 1 554 . 99 GLN HA H 4.13 . 1 555 . 99 GLN HB2 H 1.98 . 2 556 . 99 GLN HB3 H 1.74 . 2 557 . 99 GLN HG2 H 2.17 . 2 558 . 99 GLN HG3 H 2.03 . 2 559 . 99 GLN HE21 H 7.60 . 2 560 . 99 GLN HE22 H 6.87 . 2 561 . 100 TYR H H 7.66 . 1 562 . 100 TYR HA H 4.56 . 1 563 . 100 TYR HB2 H 2.67 . 2 564 . 100 TYR HB3 H 2.46 . 2 565 . 100 TYR HD1 H 6.60 . 1 566 . 100 TYR HD2 H 6.60 . 1 567 . 100 TYR HE1 H 6.32 . 1 568 . 100 TYR HE2 H 6.32 . 1 569 . 101 PRO HA H 4.64 . 1 570 . 101 PRO HB2 H 2.23 . 1 571 . 101 PRO HB3 H 2.23 . 1 572 . 101 PRO HG2 H 1.90 . 1 573 . 101 PRO HG3 H 1.90 . 1 574 . 101 PRO HD2 H 3.84 . 2 575 . 101 PRO HD3 H 3.67 . 2 576 . 102 VAL H H 8.50 . 1 577 . 102 VAL HA H 4.59 . 1 578 . 102 VAL HB H 1.80 . 1 579 . 102 VAL HG1 H 0.97 . 2 580 . 102 VAL HG2 H 0.73 . 2 581 . 103 HIS H H 7.30 . 1 582 . 103 HIS HA H 5.66 . 1 583 . 103 HIS HB2 H 3.23 . 2 584 . 103 HIS HB3 H 3.17 . 2 585 . 103 HIS HD2 H 7.17 . 1 586 . 103 HIS HE1 H 8.68 . 1 587 . 104 PHE H H 10.27 . 1 588 . 104 PHE HA H 4.30 . 1 589 . 104 PHE HB2 H 3.10 . 2 590 . 104 PHE HB3 H 1.66 . 2 591 . 104 PHE HD1 H 6.81 . 1 592 . 104 PHE HD2 H 6.81 . 1 593 . 104 PHE HE1 H 7.01 . 1 594 . 104 PHE HE2 H 7.01 . 1 595 . 105 ALA H H 8.28 . 1 596 . 105 ALA HA H 4.57 . 1 597 . 105 ALA HB H 0.98 . 1 598 . 106 GLY H H 6.64 . 1 599 . 106 GLY HA2 H 4.29 . 2 600 . 106 GLY HA3 H 4.05 . 2 601 . 107 ILE H H 8.51 . 1 602 . 107 ILE HA H 4.60 . 1 603 . 108 GLY H H 9.12 . 1 604 . 108 GLY HA2 H 4.54 . 2 605 . 108 GLY HA3 H 3.49 . 2 606 . 109 ARG H H 7.26 . 1 607 . 109 ARG HA H 4.48 . 1 608 . 109 ARG HB2 H 1.95 . 2 609 . 109 ARG HB3 H 1.75 . 2 610 . 109 ARG HG2 H 1.60 . 2 611 . 109 ARG HG3 H 1.33 . 2 612 . 109 ARG HD2 H 3.19 . 2 613 . 109 ARG HD3 H 3.16 . 2 614 . 109 ARG HE H 7.04 . 1 615 . 110 CYS H H 8.87 . 1 616 . 110 CYS HA H 4.92 . 1 617 . 110 CYS HB2 H 3.37 . 2 618 . 110 CYS HB3 H 2.89 . 2 619 . 111 PRO HA H 4.70 . 1 620 . 111 PRO HB2 H 1.93 . 1 621 . 111 PRO HB3 H 1.93 . 1 622 . 111 PRO HG2 H 2.24 . 1 623 . 111 PRO HG3 H 2.24 . 1 624 . 111 PRO HD2 H 3.54 . 2 625 . 111 PRO HD3 H 3.47 . 2 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains the second shift observed for the following 11 residues ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name RC-RNase _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 . 17 ILE H H 7.74 . 9 2 . 22 ILE H H 7.99 . 9 3 . 37 VAL H H 7.65 . 9 4 . 37 VAL HA H 5.34 . 9 5 . 42 ILE H H 8.66 . 9 6 . 42 ILE HA H 4.87 . 9 7 . 66 PHE H H 8.57 . 9 8 . 66 PHE HA H 4.57 . 9 9 . 67 GLN H H 9.34 . 9 10 . 67 GLN HA H 4.51 . 9 11 . 68 LEU H H 8.99 . 9 12 . 68 LEU HA H 5.57 . 9 13 . 69 ASN H H 8.96 . 9 14 . 69 ASN HA H 5.18 . 9 15 . 83 TYR HD1 H 6.52 . 9 16 . 83 TYR HD2 H 6.52 . 9 17 . 83 TYR HE1 H 6.60 . 9 18 . 83 TYR HE2 H 6.60 . 9 19 . 86 ARG H H 8.49 . 9 20 . 86 ARG HA H 4.81 . 9 21 . 87 THR H H 8.80 . 9 22 . 87 THR HA H 5.30 . 9 23 . 87 THR HB H 4.32 . 9 24 . 88 GLU H H 8.44 . 9 25 . 88 GLU HA H 4.75 . 9 stop_ save_