data_4259 #Corrected using PDB structure: 1UCKB # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 15 A CA 60.53 55.39 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 1 D C 168.35 174.33 # 22 I C 183.35 178.26 # 50 G C 168.85 174.12 # 68 R C 180.75 175.67 # 78 E C 168.55 173.99 # 79 D C 167.45 173.82 # 82 T C 166.15 174.17 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.07 -0.17 N/A 0.65 -0.40 -0.12 # #bmr4259.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4259.str file): #HA CA CB CO N HN #N/A -0.17 N/A +0.65 -0.40 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 N/A +/-0.28 +/-0.33 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.937 0.977 N/A 0.860 0.910 0.802 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.133 0.621 N/A 1.270 1.540 0.351 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential Assignment and Solution Secondary Structure of Doubly Labelled Ribonuclease Sa ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents Douglas V. . 2 Perez-Canadillas "Jose Manuel" . . 3 Bruix Marta . . 4 Santoro Jorge . . 5 Schell David . . 6 Hebert Eric J. . 7 Pace C. Nick . 8 Rico Manuel . . stop_ _BMRB_accession_number 4259 _BMRB_flat_file_name bmr4259.str _Entry_type new _Submission_date 1998-10-29 _Accession_date 1999-03-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 531 '13C chemical shifts' 183 '15N chemical shifts' 96 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Sequential Assignment and Solution Secondary Structure of Doubly Labelled Ribonuclease Sa ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99311320 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents Douglas V. . 2 Perez-Canadillas "Jose Manuel" . . 3 Santoro Jorge . . 4 Rico Manuel . . 5 Schell David . . 6 Hebert Eric J. . 7 Pace C. Nick . 8 Bruix Marta . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 14 _Journal_issue 1 _Page_first 89 _Page_last 90 _Year 1999 loop_ _Keyword 'Chemical shift index' 'NMR assignment' 'Protein stability' 'Ribonuclease Sa' 'Secondary Structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_RNAse-SA _Saveframe_category molecular_system _Mol_system_name RNAse-SA _Abbreviation_common RNAse-SA _Enzyme_commission_number 3.1.27.3 loop_ _Mol_system_component_name _Mol_label RNAse-SA $RNAse-SA stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' _Details ; Crystal structure is of RNAse SA at ph 6.7 in the presence of 22% ammonium sulfate and 0.1 m phosphate buffer, at room temperature. NMR assignments are at ph 5.5, no buffer at 303 K ; loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1RGE "A Chain A, Hydrolase, Guanyloribonuclease" . PDB 1RGF "A Chain A, Hydrolase, Guanyloribonuclease" . PDB 1RGG "A Chain A, Hydrolase, Guanyloribonuclease" . PDB 1RGH "A Chain A, Hydrolase, Guanyloribonuclease" . PDB 1AY7 "A Chain A, Ribonuclease Sa Complex With Barstar" . PDB 1BOX "A Chain A, N39s Mutant Of Rnase Sa From Streptomyces Aureofaciens" . PDB 1GMP "A Chain A, Ribonuclease From Streptomyces Aureofaciens (Rnase Sa) (E.C.3.1.27.3) Complex With 2'-Guanosine-Monophosphate (2'-Gmp) (Data From Embl Used In The Refinement)" . PDB 1GMR "A Chain A, Ribonuclease From Streptomyces Aureofaciens (Rnase Sa) (E.C.3.1.27.3) Complex With 2'-Guanosine-Monophosphate (2'-Gmp) (Data From Ucla Used In The Refinement)" . PDB 2SAR "A Chain A, Ribonuclease Sa (E.C.3.1.4.8) Complex With 3'-Guanylic Acid" . PDB 1GMQ "A Chain A, Ribonuclease From Streptomyces Aureofaciens (Rnase Sa) (E.C.3.1.27.3)" . PDB 1SAR "A Chain A, Ribonuclease Sa (E.C.3.1.4.8)" . PDB 1RSN "A Chain A, Ribonuclease (Rnase Sa) (E.C.3.1.4.8) Complexed With Exo-2',3'-Cyclophosphorothioate" . stop_ save_ ######################## # Monomeric polymers # ######################## save_RNAse-SA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNAse-SA _Abbreviation_common RNAse-SA _Molecular_mass . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; DVSGTVCLSALPPEATDTLN LIASDGPFPYSQDGVVFQNR ESVLPTQSYGYYHEYTVITP GARTRGTRRIITGEATQEDY YTGDHYATFSLIDQTC ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 SER 4 GLY 5 THR 6 VAL 7 CYS 8 LEU 9 SER 10 ALA 11 LEU 12 PRO 13 PRO 14 GLU 15 ALA 16 THR 17 ASP 18 THR 19 LEU 20 ASN 21 LEU 22 ILE 23 ALA 24 SER 25 ASP 26 GLY 27 PRO 28 PHE 29 PRO 30 TYR 31 SER 32 GLN 33 ASP 34 GLY 35 VAL 36 VAL 37 PHE 38 GLN 39 ASN 40 ARG 41 GLU 42 SER 43 VAL 44 LEU 45 PRO 46 THR 47 GLN 48 SER 49 TYR 50 GLY 51 TYR 52 TYR 53 HIS 54 GLU 55 TYR 56 THR 57 VAL 58 ILE 59 THR 60 PRO 61 GLY 62 ALA 63 ARG 64 THR 65 ARG 66 GLY 67 THR 68 ARG 69 ARG 70 ILE 71 ILE 72 THR 73 GLY 74 GLU 75 ALA 76 THR 77 GLN 78 GLU 79 ASP 80 TYR 81 TYR 82 THR 83 GLY 84 ASP 85 HIS 86 TYR 87 ALA 88 THR 89 PHE 90 SER 91 LEU 92 ILE 93 ASP 94 GLN 95 THR 96 CYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 1AY7 "A Chain A, Ribonuclease Sa Complex WithBarstar" 100.00 96 100 100 2e-51 PDB 1C54 "A Chain A, Solution Structure OfRibonuclease Sa" 100.00 96 100 100 2e-51 PDB 1LNI "A Chain A, Crystal Structure Analysis Of ARibonuclease From Streptomyces Aureofaciens At AtomicResolution (1.0 A)" 100.00 96 100 100 2e-51 PDB 1RGE "A Chain A, Hydrolase, Guanyloribonuclease" 100.00 96 100 100 2e-51 PDB 1RGF "A Chain A, Hydrolase, Guanyloribonuclease" 100.00 96 100 100 2e-51 PDB 1RGG "A Chain A, Hydrolase, Guanyloribonuclease" 100.00 96 100 100 2e-51 PDB 1RGH "A Chain A, Hydrolase, Guanyloribonuclease" 100.00 96 100 100 2e-51 PDB 1BOX "A Chain A, N39s Mutant Of Rnase Sa FromStreptomyces Aureofaciens" 100.00 96 99 100 8e-51 PDB 1GMP "A Chain A, Ribonuclease From StreptomycesAureofaciens (Rnase Sa) (E.C.3.1.27.3) Complex With2'-Guanosine-Monophosphate (2'-Gmp) (Data From EmblUsed In The Refinement)" 100.00 96 99 99 10e-51 PDB 1GMQ "A Chain A, Ribonuclease From StreptomycesAureofaciens (Rnase Sa) (E.C.3.1.27.3)" 100.00 96 99 99 10e-51 PDB 1GMR "A Chain A, Ribonuclease From StreptomycesAureofaciens (Rnase Sa) (E.C.3.1.27.3) Complex With2'-Guanosine-Monophosphate (2'-Gmp) (Data From UclaUsed In The Refinement)" 100.00 96 99 99 10e-51 PDB 1I70 "A Chain A, Crystal Structure Of Rnase SaY86f Mutant" 100.00 96 99 100 6e-51 PDB 1I8V "A Chain A, Crystal Structure Of Rnase SaY80f Mutant" 100.00 96 99 100 6e-51 PDB 1RSN "A Chain A, Ribonuclease (Rnase Sa)(E.C.3.1.4.8) Complexed WithExo-2',3'-Cyclophosphorothioate" 100.00 96 99 99 10e-51 PDB 1SAR "A Chain A, Ribonuclease Sa (E.C.3.1.4.8)" 100.00 96 99 99 10e-51 PDB 1UCI "A Chain A, Mutants Of Rnase Sa" 100.00 96 99 99 6e-51 PDB 1UCJ "A Chain A, Mutants Of Rnase Sa" 100.00 96 99 99 6e-51 PDB 1UCK "A Chain A, Mutants Of Rnase Sa" 100.00 96 99 99 6e-51 PDB 1UCL "A Chain A, Mutants Of Rnase Sa" 100.00 96 99 99 6e-51 PDB 2SAR "A Chain A, Ribonuclease Sa (E.C.3.1.4.8)Complex With 3'-Guanylic Acid" 100.00 96 99 99 10e-51 GenBank AAA81522.1 "ribonuclease Sa" 100.00 96 100 100 2e-51 PIR NRSM "ribonuclease Sa (EC 3.1.27.-) - Streptomycesaureofaciens" 100.00 96 99 99 10e-51 SWISS-PROT P05798 "RNSA_STRAU Guanyl-specific ribonuclease Sa(RNase Sa)" 100.00 96 100 100 2e-51 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide RNAse-SA 7 CYS SG RNAse-SA 96 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name RNAse-SA 7 CYS HG RNAse-SA 96 CYS HG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNAse-SA 'S. aureofaciens' 1894 Eubacteria . Streptomyces aureofaciens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $RNAse-SA 'recombinant technology' 'E. coli' Escherichia coli 'RY 1988' . plasmid pEH100 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNAse-SA . mM 1.5 2.0 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNAse-SA . mM 1.5 2.0 . D2O 100 % . . . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNAse-SA . mM 1.5 2.0 [U-15N] H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_four _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNAse-SA . mM 1.5 2.0 '[U-15N; 13C]' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task "Used for assigning the spectra. Automatic peak picking in 2D" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; COSY NOESY TOCSY 1H-15N TOCSY 1H-15N NOESY HNCA HN(CO)CA HNCO The 2D COSY, TOCSY and NOESY spectrum were recorded in H2O/D2O and in D2O ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details ; These are the conditions used for samples 1, 3 AND 4, where the solvent was H2O/D2O (90%/10%) by volume. The pH* was adjusted without buffer using small amounts of HCl or NaOH. There were no salts. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.5 0.1 n/a temperature 303.2 0.1 K stop_ save_ save_sample_conditions_two _Saveframe_category sample_conditions _Details ; These are the conditions used for sample 2, where the solvent was D2O. The pH* was adjusted without buffer using small amounts of HCl or NaOH. There were no salts. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.5 0.1 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _Indirect_shift_ratio _Indirect_shift_ratio_citation_label TSP H 1 'methyl protons' ppm 0.00 internal direct . $citation_two DSS C 13 'methyl protons' ppm 0.00 . indirect 0.251449530 $citation_two DSS N 15 'methyl protons' ppm 0.00 . indirect 0.101329118 $citation_two stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name RNAse-SA loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ASP HA H 4.38 . 1 2 1 ASP HB2 H 2.85 . 1 3 1 ASP HB3 H 2.70 . 1 4 1 ASP C C 168.35 . 1 5 1 ASP CA C 53.33 . 1 6 2 VAL H H 9.00 . 1 7 2 VAL HA H 4.06 . 1 8 2 VAL HB H 2.27 . 1 9 2 VAL HG1 H 1.27 . 1 10 2 VAL HG2 H 1.02 . 1 11 2 VAL C C 176.55 . 1 12 2 VAL CA C 62.83 . 1 13 2 VAL N N 121.30 . 1 14 3 SER H H 9.28 . 1 15 3 SER HA H 4.60 . 1 16 3 SER HB2 H 4.10 . 1 17 3 SER HB3 H 3.95 . 1 18 3 SER C C 172.55 . 1 19 3 SER CA C 59.03 . 1 20 3 SER N N 122.70 . 1 21 4 GLY H H 7.75 . 1 22 4 GLY HA2 H 4.28 . 1 23 4 GLY HA3 H 4.08 . 1 24 4 GLY C C 168.25 . 1 25 4 GLY CA C 45.13 . 1 26 4 GLY N N 109.00 . 1 27 5 THR H H 8.34 . 1 28 5 THR HA H 5.56 . 1 29 5 THR HB H 4.02 . 1 30 5 THR HG2 H 1.22 . 1 31 5 THR C C 171.85 . 1 32 5 THR CA C 60.43 . 1 33 5 THR N N 114.90 . 1 34 6 VAL H H 9.17 . 1 35 6 VAL HA H 4.59 . 1 36 6 VAL HB H 1.89 . 1 37 6 VAL HG1 H 0.95 . 1 38 6 VAL HG2 H 0.83 . 1 39 6 VAL C C 171.15 . 1 40 6 VAL CA C 58.83 . 1 41 6 VAL N N 123.10 . 1 42 7 CYS H H 8.83 . 1 43 7 CYS HA H 4.90 . 1 44 7 CYS HB2 H 3.31 . 1 45 7 CYS HB3 H 2.62 . 1 46 7 CYS C C 175.55 . 1 47 7 CYS CA C 55.83 . 1 48 7 CYS N N 125.70 . 1 49 8 LEU H H 8.52 . 1 50 8 LEU HA H 3.84 . 1 51 8 LEU HB2 H 2.05 . 1 52 8 LEU HB3 H 1.25 . 1 53 8 LEU HG H 1.45 . 1 54 8 LEU HD1 H 0.80 . 1 55 8 LEU HD2 H 0.91 . 1 56 8 LEU C C 181.65 . 1 57 8 LEU CA C 57.93 . 1 58 8 LEU N N 126.20 . 1 59 9 SER H H 9.20 . 1 60 9 SER HA H 4.11 . 1 61 9 SER HB2 H 3.93 . 1 62 9 SER HB3 H 3.93 . 1 63 9 SER C C 173.65 . 1 64 9 SER CA C 60.83 . 1 65 9 SER N N 113.20 . 1 66 10 ALA H H 7.56 . 1 67 10 ALA HA H 4.42 . 1 68 10 ALA HB H 1.43 . 1 69 10 ALA C C 179.35 . 1 70 10 ALA CA C 51.53 . 1 71 10 ALA N N 123.60 . 1 72 11 LEU H H 7.31 . 1 73 11 LEU HA H 4.38 . 1 74 11 LEU HB2 H 1.76 . 1 75 11 LEU HB3 H 0.87 . 1 76 11 LEU HG H 1.64 . 1 77 11 LEU HD1 H 0.43 . 1 78 11 LEU HD2 H 0.08 . 1 79 11 LEU CA C 52.03 . 1 80 11 LEU N N 120.20 . 1 81 12 PRO HA H 4.72 . 1 82 12 PRO HB2 H 2.70 . 1 83 12 PRO HB3 H 1.95 . 1 84 12 PRO HG2 H 2.15 . 1 85 12 PRO HG3 H 1.62 . 1 86 12 PRO HD2 H 3.70 . 1 87 12 PRO HD3 H 3.20 . 1 88 13 PRO HA H 4.37 . 1 89 13 PRO HB2 H 2.38 . 1 90 13 PRO HB3 H 2.23 . 1 91 13 PRO HG2 H 2.14 . 1 92 13 PRO HG3 H 2.02 . 1 93 13 PRO HD2 H 3.98 . 1 94 13 PRO HD3 H 3.85 . 1 95 13 PRO C C 180.35 . 1 96 13 PRO CA C 65.23 . 1 97 14 GLU H H 8.60 . 1 98 14 GLU HA H 4.24 . 1 99 14 GLU HB2 H 2.04 . 1 100 14 GLU HB3 H 1.95 . 1 101 14 GLU HG2 H 2.36 . 1 102 14 GLU HG3 H 2.18 . 1 103 14 GLU C C 181.85 . 1 104 14 GLU CA C 60.53 . 1 105 14 GLU N N 115.90 . 1 106 15 ALA H H 8.49 . 1 107 15 ALA HA H 4.20 . 1 108 15 ALA HB H 1.38 . 1 109 15 ALA C C 181.85 . 1 110 15 ALA CA C 60.53 . 1 111 15 ALA N N 121.30 . 1 112 16 THR H H 7.15 . 1 113 16 THR HA H 3.83 . 1 114 16 THR HB H 4.42 . 1 115 16 THR HG2 H 1.20 . 1 116 16 THR C C 175.55 . 1 117 16 THR CA C 67.43 . 1 118 16 THR N N 114.60 . 1 119 17 ASP H H 7.07 . 1 120 17 ASP HA H 4.42 . 1 121 17 ASP HB2 H 3.07 . 1 122 17 ASP HB3 H 2.81 . 1 123 17 ASP C C 181.55 . 1 124 17 ASP CA C 57.53 . 1 125 17 ASP N N 120.30 . 1 126 18 THR H H 8.25 . 1 127 18 THR HA H 4.23 . 1 128 18 THR HB H 4.00 . 1 129 18 THR C C 175.25 . 1 130 18 THR CA C 68.83 . 1 131 18 THR N N 116.40 . 1 132 19 LEU H H 7.94 . 1 133 19 LEU HA H 3.93 . 1 134 19 LEU HB2 H 1.97 . 1 135 19 LEU HB3 H 1.48 . 1 136 19 LEU HG H 1.75 . 1 137 19 LEU HD1 H 0.79 . 1 138 19 LEU HD2 H 0.76 . 1 139 19 LEU C C 183.55 . 1 140 19 LEU CA C 58.43 . 1 141 19 LEU N N 120.70 . 1 142 20 ASN H H 8.32 . 1 143 20 ASN HA H 4.53 . 1 144 20 ASN HB2 H 3.04 . 1 145 20 ASN HB3 H 2.82 . 1 146 20 ASN HD21 H 7.65 . 1 147 20 ASN HD22 H 6.87 . 1 148 20 ASN C C 179.65 . 1 149 20 ASN CA C 55.73 . 1 150 20 ASN N N 119.20 . 1 151 20 ASN ND2 N 112.20 . 1 152 21 LEU H H 8.12 . 1 153 21 LEU HA H 4.30 . 1 154 21 LEU HB2 H 2.19 . 1 155 21 LEU HB3 H 2.19 . 1 156 21 LEU HG H 1.82 . 1 157 21 LEU HD1 H 1.07 . 1 158 21 LEU HD2 H 0.68 . 1 159 21 LEU C C 183.65 . 1 160 21 LEU CA C 56.63 . 1 161 21 LEU N N 122.00 . 1 162 22 ILE H H 8.72 . 1 163 22 ILE HA H 3.58 . 1 164 22 ILE HB H 1.73 . 1 165 22 ILE HG12 H 1.44 . 1 166 22 ILE HG13 H -0.80 . 1 167 22 ILE HG2 H 0.71 . 1 168 22 ILE HD1 H 0.30 . 1 169 22 ILE C C 183.35 . 1 170 22 ILE CA C 66.53 . 1 171 22 ILE N N 121.60 . 1 172 23 ALA H H 7.62 . 1 173 23 ALA HA H 4.21 . 1 174 23 ALA HB H 1.58 . 1 175 23 ALA C C 181.45 . 1 176 23 ALA CA C 55.53 . 1 177 23 ALA N N 120.70 . 1 178 24 SER H H 7.80 . 1 179 24 SER HA H 4.46 . 1 180 24 SER HB2 H 4.28 . 1 181 24 SER HB3 H 3.70 . 1 182 24 SER C C 171.65 . 1 183 24 SER CA C 58.23 . 1 184 24 SER N N 111.20 . 1 185 25 ASP H H 8.03 . 1 186 25 ASP HA H 4.46 . 1 187 25 ASP HB2 H 3.24 . 1 188 25 ASP HB3 H 2.68 . 1 189 25 ASP C C 173.55 . 1 190 25 ASP CA C 54.93 . 1 191 25 ASP N N 120.60 . 1 192 26 GLY H H 8.57 . 1 193 26 GLY HA2 H 3.46 . 1 194 26 GLY HA3 H 1.71 . 1 195 26 GLY CA C 42.63 . 1 196 26 GLY N N 107.30 . 1 197 27 PRO HA H 4.44 . 1 198 27 PRO HB2 H 2.37 . 1 199 27 PRO HB3 H 1.96 . 1 200 27 PRO HG2 H 1.89 . 1 201 27 PRO HG3 H 1.85 . 1 202 27 PRO HD2 H 3.34 . 1 203 27 PRO HD3 H 3.47 . 1 204 27 PRO C C 174.35 . 1 205 27 PRO CA C 62.13 . 1 206 28 PHE H H 9.00 . 1 207 28 PHE HA H 5.05 . 1 208 28 PHE HB2 H 3.78 . 1 209 28 PHE HB3 H 2.99 . 1 210 28 PHE HD1 H 7.52 . 1 211 28 PHE HD2 H 7.52 . 1 212 28 PHE HE1 H 7.19 . 1 213 28 PHE HE2 H 7.19 . 1 214 28 PHE HZ H 7.31 . 1 215 28 PHE CA C 56.53 . 1 216 28 PHE N N 120.90 . 1 217 29 PRO HA H 4.36 . 1 218 29 PRO HB2 H 2.45 . 1 219 29 PRO HB3 H 2.35 . 1 220 29 PRO HG2 H 2.22 . 1 221 29 PRO HG3 H 2.22 . 1 222 29 PRO HD2 H 4.51 . 1 223 29 PRO HD3 H 4.55 . 1 224 29 PRO C C 175.75 . 1 225 29 PRO CA C 64.73 . 1 226 30 TYR H H 7.63 . 1 227 30 TYR HA H 4.93 . 1 228 30 TYR HB2 H 3.40 . 1 229 30 TYR HB3 H 2.73 . 1 230 30 TYR HD1 H 7.38 . 1 231 30 TYR HD2 H 7.38 . 1 232 30 TYR HE1 H 6.80 . 1 233 30 TYR HE2 H 6.80 . 1 234 30 TYR C C 178.35 . 1 235 30 TYR CA C 57.13 . 1 236 30 TYR N N 115.30 . 1 237 31 SER H H 9.25 . 1 238 31 SER HA H 4.28 . 1 239 31 SER C C 174.65 . 1 240 31 SER CA C 60.93 . 1 241 31 SER N N 123.60 . 1 242 32 GLN H H 8.13 . 1 243 32 GLN HA H 4.14 . 1 244 32 GLN HB2 H 2.21 . 1 245 32 GLN HB3 H 1.62 . 1 246 32 GLN HG2 H 2.51 . 1 247 32 GLN HG3 H 2.38 . 1 248 32 GLN HE21 H 7.42 . 1 249 32 GLN HE22 H 6.77 . 1 250 32 GLN C C 174.15 . 1 251 32 GLN CA C 56.93 . 1 252 32 GLN N N 117.20 . 1 253 32 GLN NE2 N 111.10 . 1 254 33 ASP H H 7.52 . 1 255 33 ASP HA H 4.52 . 1 256 33 ASP HB2 H 3.00 . 1 257 33 ASP HB3 H 1.99 . 1 258 33 ASP C C 176.55 . 1 259 33 ASP CA C 56.23 . 1 260 33 ASP N N 119.60 . 1 261 34 GLY H H 8.67 . 1 262 34 GLY HA2 H 3.94 . 1 263 34 GLY HA3 H 2.62 . 1 264 34 GLY C C 172.45 . 1 265 34 GLY CA C 44.63 . 1 266 34 GLY N N 112.40 . 1 267 35 VAL H H 7.36 . 1 268 35 VAL HA H 4.27 . 1 269 35 VAL HB H 2.35 . 1 270 35 VAL HG1 H 1.08 . 1 271 35 VAL HG2 H 1.04 . 1 272 35 VAL C C 174.25 . 1 273 35 VAL CA C 61.53 . 1 274 35 VAL N N 117.20 . 1 275 36 VAL H H 8.14 . 1 276 36 VAL HA H 3.65 . 1 277 36 VAL HB H 1.75 . 1 278 36 VAL HG1 H 0.79 . 1 279 36 VAL HG2 H 0.15 . 1 280 36 VAL C C 176.45 . 1 281 36 VAL CA C 63.23 . 1 282 36 VAL N N 121.80 . 1 283 37 PHE H H 8.14 . 1 284 37 PHE HA H 4.81 . 1 285 37 PHE HB2 H 2.69 . 1 286 37 PHE HB3 H 2.64 . 1 287 37 PHE HD1 H 6.86 . 1 288 37 PHE HD2 H 6.86 . 1 289 37 PHE HE1 H 6.68 . 1 290 37 PHE HE2 H 6.68 . 1 291 37 PHE HZ H 7.29 . 1 292 37 PHE C C 172.55 . 1 293 37 PHE CA C 55.43 . 1 294 37 PHE N N 128.80 . 1 295 38 GLN H H 8.77 . 1 296 38 GLN HA H 3.69 . 1 297 38 GLN HB2 H 1.98 . 1 298 38 GLN HB3 H 1.76 . 1 299 38 GLN HG2 H 2.40 . 1 300 38 GLN HG3 H 2.27 . 1 301 38 GLN HE21 H 7.66 . 1 302 38 GLN HE22 H 6.91 . 1 303 38 GLN C C 174.65 . 1 304 38 GLN CA C 57.23 . 1 305 38 GLN N N 126.10 . 1 306 38 GLN NE2 N 112.10 . 1 307 39 ASN H H 5.48 . 1 308 39 ASN HA H 3.74 . 1 309 39 ASN HB2 H 3.35 . 1 310 39 ASN HB3 H 1.60 . 1 311 39 ASN HD21 H 8.21 . 1 312 39 ASN HD22 H 6.99 . 1 313 39 ASN C C 178.05 . 1 314 39 ASN CA C 53.13 . 1 315 39 ASN N N 113.20 . 1 316 39 ASN ND2 N 112.70 . 1 317 40 ARG H H 8.39 . 1 318 40 ARG HA H 3.81 . 1 319 40 ARG HB2 H 1.69 . 1 320 40 ARG HB3 H 1.63 . 1 321 40 ARG HG2 H 1.51 . 1 322 40 ARG HG3 H 1.51 . 1 323 40 ARG HD2 H 3.12 . 1 324 40 ARG HD3 H 3.12 . 1 325 40 ARG HE H 7.17 . 1 326 40 ARG C C 178.25 . 1 327 40 ARG CA C 58.83 . 1 328 40 ARG N N 118.10 . 1 329 41 GLU H H 8.18 . 1 330 41 GLU HA H 4.33 . 1 331 41 GLU HB2 H 2.04 . 1 332 41 GLU HB3 H 2.02 . 1 333 41 GLU HG2 H 2.26 . 1 334 41 GLU HG3 H 2.19 . 1 335 41 GLU C C 174.65 . 1 336 41 GLU CA C 56.33 . 1 337 41 GLU N N 116.10 . 1 338 42 SER H H 7.81 . 1 339 42 SER HA H 4.09 . 1 340 42 SER HB2 H 3.91 . 1 341 42 SER HB3 H 3.70 . 1 342 42 SER C C 170.95 . 1 343 42 SER CA C 58.83 . 1 344 42 SER N N 110.30 . 1 345 43 VAL H H 7.84 . 1 346 43 VAL HA H 3.67 . 1 347 43 VAL HB H 1.88 . 1 348 43 VAL HG1 H 1.08 . 1 349 43 VAL HG2 H 1.08 . 1 350 43 VAL C C 180.15 . 1 351 43 VAL CA C 65.23 . 1 352 43 VAL N N 117.80 . 1 353 44 LEU H H 7.65 . 1 354 44 LEU HA H 4.13 . 1 355 44 LEU HB2 H 0.76 . 1 356 44 LEU HB3 H 0.61 . 1 357 44 LEU HG H 0.23 . 1 358 44 LEU HD1 H -0.74 . 1 359 44 LEU HD2 H -0.76 . 1 360 44 LEU CA C 52.03 . 1 361 44 LEU N N 117.60 . 1 362 45 PRO HA H 4.25 . 1 363 45 PRO HB2 H 2.20 . 1 364 45 PRO HB3 H 1.60 . 1 365 45 PRO HG2 H 2.34 . 1 366 45 PRO HG3 H 2.06 . 1 367 45 PRO HD2 H 3.44 . 1 368 45 PRO HD3 H 3.44 . 1 369 45 PRO C C 179.15 . 1 370 45 PRO CA C 63.23 . 1 371 46 THR H H 8.63 . 1 372 46 THR HA H 3.95 . 1 373 46 THR HB H 3.93 . 1 374 46 THR HG2 H 1.18 . 1 375 46 THR C C 172.45 . 1 376 46 THR CA C 64.73 . 1 377 46 THR N N 121.90 . 1 378 47 GLN H H 8.70 . 1 379 47 GLN HA H 4.72 . 1 380 47 GLN HB2 H 0.86 . 1 381 47 GLN HB3 H 0.69 . 1 382 47 GLN HG2 H 1.80 . 1 383 47 GLN HG3 H 0.84 . 1 384 47 GLN HE21 H 7.22 . 1 385 47 GLN HE22 H 6.11 . 1 386 47 GLN C C 175.45 . 1 387 47 GLN CA C 53.23 . 1 388 47 GLN N N 126.10 . 1 389 47 GLN NE2 N 107.90 . 1 390 48 SER H H 8.96 . 1 391 48 SER HA H 4.28 . 1 392 48 SER HB2 H 3.98 . 1 393 48 SER HB3 H 3.87 . 1 394 48 SER C C 171.75 . 1 395 48 SER CA C 59.03 . 1 396 48 SER N N 117.10 . 1 397 49 TYR H H 8.80 . 1 398 49 TYR HA H 4.10 . 1 399 49 TYR HB2 H 3.14 . 1 400 49 TYR HB3 H 2.90 . 1 401 49 TYR HD1 H 7.11 . 1 402 49 TYR HD2 H 7.11 . 1 403 49 TYR HE1 H 6.73 . 1 404 49 TYR HE2 H 6.73 . 1 405 49 TYR C C 177.15 . 1 406 49 TYR CA C 61.03 . 1 407 49 TYR N N 124.20 . 1 408 50 GLY H H 8.18 . 1 409 50 GLY HA2 H 4.33 . 1 410 50 GLY HA3 H 2.98 . 1 411 50 GLY C C 168.85 . 1 412 50 GLY CA C 44.33 . 1 413 50 GLY N N 117.70 . 1 414 51 TYR H H 7.76 . 1 415 51 TYR HA H 3.96 . 1 416 51 TYR HB2 H 2.24 . 1 417 51 TYR HB3 H 3.03 . 1 418 51 TYR HD1 H 6.83 . 1 419 51 TYR HD2 H 7.45 . 1 420 51 TYR C C 175.35 . 1 421 51 TYR CA C 60.33 . 1 422 51 TYR N N 121.80 . 1 423 52 TYR H H 8.33 . 1 424 52 TYR HA H 6.32 . 1 425 52 TYR HB2 H 3.45 . 1 426 52 TYR HB3 H 3.11 . 1 427 52 TYR HD1 H 7.11 . 1 428 52 TYR HD2 H 7.45 . 1 429 52 TYR HE1 H 6.70 . 1 430 52 TYR HE2 H 6.98 . 1 431 52 TYR HH H 10.50 . 1 432 52 TYR C C 178.25 . 1 433 52 TYR CA C 55.13 . 1 434 52 TYR N N 112.50 . 1 435 53 HIS H H 8.72 . 1 436 53 HIS HA H 5.24 . 1 437 53 HIS HB2 H 3.07 . 1 438 53 HIS HB3 H 2.59 . 1 439 53 HIS HD2 H 7.29 . 1 440 53 HIS HE1 H 8.51 . 1 441 53 HIS C C 168.25 . 1 442 53 HIS CA C 55.63 . 1 443 53 HIS N N 117.10 . 1 444 54 GLU H H 8.50 . 1 445 54 GLU HA H 5.50 . 1 446 54 GLU HB2 H 1.97 . 1 447 54 GLU HB3 H 1.97 . 1 448 54 GLU HG2 H 2.15 . 1 449 54 GLU HG3 H 2.08 . 1 450 54 GLU C C 170.15 . 1 451 54 GLU CA C 54.43 . 1 452 54 GLU N N 118.00 . 1 453 55 TYR H H 9.10 . 1 454 55 TYR HA H 4.53 . 1 455 55 TYR HB2 H 2.89 . 1 456 55 TYR HB3 H 2.59 . 1 457 55 TYR HD1 H 6.31 . 1 458 55 TYR HD2 H 7.07 . 1 459 55 TYR HE1 H 6.12 . 1 460 55 TYR HE2 H 6.83 . 1 461 55 TYR C C 174.35 . 1 462 55 TYR CA C 57.43 . 1 463 55 TYR N N 118.10 . 1 464 56 THR H H 9.54 . 1 465 56 THR HA H 3.92 . 1 466 56 THR HB H 4.43 . 1 467 56 THR HG2 H 1.15 . 1 468 56 THR C C 172.85 . 1 469 56 THR CA C 61.43 . 1 470 56 THR N N 120.50 . 1 471 57 VAL H H 7.59 . 1 472 57 VAL HA H 4.27 . 1 473 57 VAL HB H 1.85 . 1 474 57 VAL HG1 H 1.12 . 1 475 57 VAL HG2 H 0.93 . 1 476 57 VAL C C 170.95 . 1 477 57 VAL CA C 61.33 . 1 478 57 VAL N N 128.20 . 1 479 58 ILE H H 9.06 . 1 480 58 ILE HA H 3.92 . 1 481 58 ILE HB H 1.84 . 1 482 58 ILE HG12 H 1.75 . 1 483 58 ILE HG13 H 1.60 . 1 484 58 ILE HG2 H 0.92 . 1 485 58 ILE HD1 H 1.04 . 1 486 58 ILE C C 176.55 . 1 487 58 ILE CA C 62.23 . 1 488 58 ILE N N 130.10 . 1 489 59 THR H H 8.86 . 1 490 59 THR HA H 4.63 . 1 491 59 THR HB H 4.08 . 1 492 59 THR HG2 H 1.18 . 1 493 59 THR CA C 60.13 . 1 494 59 THR N N 122.90 . 1 495 60 PRO HA H 4.28 . 1 496 60 PRO HB2 H 2.33 . 1 497 60 PRO HB3 H 1.94 . 1 498 60 PRO HG2 H 2.00 . 1 499 60 PRO HG3 H 2.00 . 1 500 60 PRO HD2 H 3.93 . 1 501 60 PRO HD3 H 3.77 . 1 502 60 PRO C C 179.15 . 1 503 60 PRO CA C 63.63 . 1 504 61 GLY H H 8.87 . 1 505 61 GLY HA2 H 4.22 . 1 506 61 GLY HA3 H 3.71 . 1 507 61 GLY C C 171.65 . 1 508 61 GLY CA C 45.23 . 1 509 61 GLY N N 112.30 . 1 510 62 ALA H H 7.75 . 1 511 62 ALA HA H 4.47 . 1 512 62 ALA HB H 1.54 . 1 513 62 ALA C C 180.65 . 1 514 62 ALA CA C 52.23 . 1 515 62 ALA N N 122.60 . 1 516 63 ARG H H 8.94 . 1 517 63 ARG HA H 4.46 . 1 518 63 ARG HB2 H 2.12 . 1 519 63 ARG HB3 H 1.85 . 1 520 63 ARG HG2 H 1.77 . 1 521 63 ARG HG3 H 1.73 . 1 522 63 ARG HD2 H 3.26 . 1 523 63 ARG HD3 H 3.26 . 1 524 63 ARG HE H 7.23 . 1 525 63 ARG C C 175.05 . 1 526 63 ARG CA C 56.23 . 1 527 63 ARG N N 120.00 . 1 528 64 THR H H 7.37 . 1 529 64 THR HA H 4.70 . 1 530 64 THR HB H 4.58 . 1 531 64 THR HG2 H 1.21 . 1 532 64 THR C C 170.65 . 1 533 64 THR CA C 59.43 . 1 534 64 THR N N 108.60 . 1 535 65 ARG H H 8.42 . 1 536 65 ARG HA H 3.70 . 1 537 65 ARG HB2 H 1.50 . 1 538 65 ARG HB3 H 0.62 . 1 539 65 ARG HG2 H 1.14 . 1 540 65 ARG HG3 H 1.01 . 1 541 65 ARG HD2 H 2.69 . 1 542 65 ARG HD3 H 2.83 . 1 543 65 ARG HE H 6.71 . 1 544 65 ARG C C 181.15 . 1 545 65 ARG CA C 58.53 . 1 546 65 ARG N N 116.60 . 1 547 66 GLY H H 8.36 . 1 548 66 GLY HA2 H 3.93 . 1 549 66 GLY HA3 H 3.90 . 1 550 66 GLY C C 175.05 . 1 551 66 GLY CA C 45.03 . 1 552 66 GLY N N 107.10 . 1 553 67 THR H H 9.28 . 1 554 67 THR HA H 4.10 . 1 555 67 THR HB H 4.29 . 1 556 67 THR HG2 H 1.01 . 1 557 67 THR C C 172.35 . 1 558 67 THR CA C 62.43 . 1 559 67 THR N N 111.30 . 1 560 68 ARG H H 8.53 . 1 561 68 ARG HA H 5.36 . 1 562 68 ARG HB2 H 2.29 . 1 563 68 ARG HB3 H 1.42 . 1 564 68 ARG HG2 H 1.77 . 1 565 68 ARG HG3 H 1.64 . 1 566 68 ARG HD2 H 3.58 . 1 567 68 ARG HD3 H 3.30 . 1 568 68 ARG C C 180.75 . 1 569 68 ARG CA C 55.23 . 1 570 68 ARG N N 121.40 . 1 571 69 ARG H H 9.20 . 1 572 69 ARG HA H 5.23 . 1 573 69 ARG HB2 H 1.65 . 1 574 69 ARG HB3 H 1.40 . 1 575 69 ARG HG2 H 1.21 . 1 576 69 ARG HG3 H 1.21 . 1 577 69 ARG HD2 H 3.39 . 1 578 69 ARG HD3 H 2.81 . 1 579 69 ARG C C 173.05 . 1 580 69 ARG CA C 53.63 . 1 581 69 ARG N N 123.50 . 1 582 70 ILE H H 8.90 . 1 583 70 ILE HA H 5.37 . 1 584 70 ILE HB H 1.56 . 1 585 70 ILE HG12 H 1.31 . 1 586 70 ILE HG13 H 0.89 . 1 587 70 ILE HG2 H 0.90 . 1 588 70 ILE HD1 H 1.83 . 1 589 70 ILE C C 173.15 . 1 590 70 ILE CA C 59.73 . 1 591 70 ILE N N 118.10 . 1 592 71 ILE H H 9.52 . 1 593 71 ILE HA H 5.66 . 1 594 71 ILE HB H 1.76 . 1 595 71 ILE HG12 H 0.89 . 1 596 71 ILE HG13 H 0.77 . 1 597 71 ILE HG2 H 0.72 . 1 598 71 ILE HD1 H 0.51 . 1 599 71 ILE C C 177.05 . 1 600 71 ILE CA C 57.03 . 1 601 71 ILE N N 128.70 . 1 602 72 THR H H 9.77 . 1 603 72 THR HA H 5.43 . 1 604 72 THR HB H 4.69 . 1 605 72 THR HG2 H 1.39 . 1 606 72 THR C C 174.95 . 1 607 72 THR CA C 59.53 . 1 608 72 THR N N 117.60 . 1 609 73 GLY H H 8.91 . 1 610 73 GLY HA2 H 4.95 . 1 611 73 GLY HA3 H 3.77 . 1 612 73 GLY CA C 43.53 . 1 613 73 GLY N N 107.20 . 1 614 74 GLU H H 4.98 . 1 615 74 GLU HA H 4.05 . 1 616 74 GLU HB2 H 1.86 . 1 617 74 GLU HB3 H 1.28 . 1 618 74 GLU HG2 H 2.05 . 1 619 74 GLU HG3 H 2.05 . 1 620 74 GLU C C 177.95 . 1 621 74 GLU CA C 56.83 . 1 622 74 GLU N N 114.30 . 1 623 75 ALA H H 7.91 . 1 624 75 ALA HA H 4.48 . 1 625 75 ALA HB H 1.54 . 1 626 75 ALA C C 178.15 . 1 627 75 ALA CA C 51.63 . 1 628 75 ALA N N 120.60 . 1 629 76 THR H H 8.31 . 1 630 76 THR HA H 3.91 . 1 631 76 THR HB H 4.02 . 1 632 76 THR HG2 H 1.28 . 1 633 76 THR C C 174.15 . 1 634 76 THR CA C 64.43 . 1 635 76 THR N N 116.30 . 1 636 77 GLN H H 9.18 . 1 637 77 GLN HA H 3.83 . 1 638 77 GLN HB2 H 2.18 . 1 639 77 GLN HB3 H 2.18 . 1 640 77 GLN HG2 H 2.39 . 1 641 77 GLN HG3 H 2.33 . 1 642 77 GLN HE21 H 7.34 . 1 643 77 GLN HE22 H 6.69 . 1 644 77 GLN C C 173.95 . 1 645 77 GLN CA C 58.23 . 1 646 77 GLN N N 119.70 . 1 647 77 GLN NE2 N 111.50 . 1 648 78 GLU H H 7.82 . 1 649 78 GLU HA H 4.02 . 1 650 78 GLU HB2 H 1.46 . 1 651 78 GLU HB3 H 1.46 . 1 652 78 GLU HG2 H 2.73 . 1 653 78 GLU HG3 H 2.19 . 1 654 78 GLU C C 168.55 . 1 655 78 GLU CA C 55.23 . 1 656 78 GLU N N 122.50 . 1 657 79 ASP H H 6.98 . 1 658 79 ASP HA H 5.50 . 1 659 79 ASP HB2 H 2.97 . 1 660 79 ASP HB3 H 2.23 . 1 661 79 ASP C C 167.45 . 1 662 79 ASP CA C 51.73 . 1 663 79 ASP N N 124.00 . 1 664 80 TYR H H 9.96 . 1 665 80 TYR HA H 5.60 . 1 666 80 TYR HB2 H 2.96 . 1 667 80 TYR HB3 H 2.78 . 1 668 80 TYR HD1 H 6.83 . 1 669 80 TYR HD2 H 6.83 . 1 670 80 TYR HE1 H 6.88 . 1 671 80 TYR HE2 H 6.88 . 1 672 80 TYR C C 173.65 . 1 673 80 TYR CA C 55.63 . 1 674 80 TYR N N 120.10 . 1 675 81 TYR H H 9.67 . 1 676 81 TYR HA H 5.50 . 1 677 81 TYR HB2 H 2.85 . 1 678 81 TYR HB3 H 2.66 . 1 679 81 TYR HD1 H 6.59 . 1 680 81 TYR HD2 H 6.59 . 1 681 81 TYR HE1 H 6.90 . 1 682 81 TYR HE2 H 6.90 . 1 683 81 TYR HH H 9.28 . 1 684 81 TYR C C 174.15 . 1 685 81 TYR CA C 56.83 . 1 686 81 TYR N N 121.80 . 1 687 82 THR H H 7.95 . 1 688 82 THR HA H 4.67 . 1 689 82 THR HB H 3.17 . 1 690 82 THR HG2 H 0.65 . 1 691 82 THR C C 166.15 . 1 692 82 THR CA C 58.13 . 1 693 82 THR N N 122.30 . 1 694 83 GLY H H 8.95 . 1 695 83 GLY HA2 H 4.31 . 1 696 83 GLY HA3 H 3.55 . 1 697 83 GLY C C 173.75 . 1 698 83 GLY CA C 44.43 . 1 699 83 GLY N N 113.40 . 1 700 84 ASP H H 8.30 . 1 701 84 ASP HA H 4.68 . 1 702 84 ASP HB2 H 2.93 . 1 703 84 ASP HB3 H 2.32 . 1 704 84 ASP C C 175.45 . 1 705 84 ASP CA C 51.73 . 1 706 84 ASP N N 122.80 . 1 707 85 HIS H H 8.97 . 1 708 85 HIS HA H 3.01 . 1 709 85 HIS HB2 H 3.80 . 1 710 85 HIS HB3 H 2.30 . 1 711 85 HIS HD2 H 6.56 . 1 712 85 HIS HE1 H 8.45 . 1 713 85 HIS C C 170.25 . 1 714 85 HIS CA C 57.93 . 1 715 85 HIS N N 119.10 . 1 716 86 TYR H H 7.32 . 1 717 86 TYR HA H 3.32 . 1 718 86 TYR HB2 H 3.41 . 1 719 86 TYR HB3 H 3.41 . 1 720 86 TYR HD1 H 6.69 . 1 721 86 TYR HD2 H 6.69 . 1 722 86 TYR HE1 H 6.39 . 1 723 86 TYR HE2 H 6.39 . 1 724 86 TYR C C 171.15 . 1 725 86 TYR CA C 57.63 . 1 726 86 TYR N N 106.60 . 1 727 87 ALA H H 7.15 . 1 728 87 ALA HA H 4.21 . 1 729 87 ALA HB H 1.35 . 1 730 87 ALA C C 180.85 . 1 731 87 ALA CA C 54.63 . 1 732 87 ALA N N 123.10 . 1 733 88 THR H H 9.43 . 1 734 88 THR HA H 4.60 . 1 735 88 THR HB H 4.03 . 1 736 88 THR HG2 H 1.18 . 1 737 88 THR C C 169.25 . 1 738 88 THR CA C 60.33 . 1 739 88 THR N N 111.30 . 1 740 89 PHE H H 8.73 . 1 741 89 PHE HA H 5.55 . 1 742 89 PHE HB2 H 2.75 . 1 743 89 PHE HB3 H 2.56 . 1 744 89 PHE HD1 H 6.85 . 1 745 89 PHE HD2 H 6.85 . 1 746 89 PHE HE1 H 6.99 . 1 747 89 PHE HE2 H 6.99 . 1 748 89 PHE HZ H 6.90 . 1 749 89 PHE C C 174.75 . 1 750 89 PHE CA C 56.13 . 1 751 89 PHE N N 117.10 . 1 752 90 SER H H 8.98 . 1 753 90 SER HA H 5.11 . 1 754 90 SER HB2 H 3.78 . 1 755 90 SER HB3 H 3.51 . 1 756 90 SER C C 171.05 . 1 757 90 SER CA C 57.93 . 1 758 90 SER N N 114.50 . 1 759 91 LEU H H 8.78 . 1 760 91 LEU HA H 4.56 . 1 761 91 LEU HB2 H 1.98 . 1 762 91 LEU HB3 H 1.98 . 1 763 91 LEU HG H 1.55 . 1 764 91 LEU HD1 H 0.92 . 1 765 91 LEU HD2 H 0.79 . 1 766 91 LEU C C 174.55 . 1 767 91 LEU CA C 56.93 . 1 768 91 LEU N N 128.20 . 1 769 92 ILE H H 8.78 . 1 770 92 ILE HA H 4.40 . 1 771 92 ILE HB H 1.82 . 1 772 92 ILE HG12 H 1.90 . 1 773 92 ILE HG13 H 1.90 . 1 774 92 ILE HG2 H 0.71 . 1 775 92 ILE HD1 H 0.82 . 1 776 92 ILE C C 176.05 . 1 777 92 ILE CA C 62.13 . 1 778 92 ILE N N 125.80 . 1 779 93 ASP H H 9.35 . 1 780 93 ASP HA H 4.96 . 1 781 93 ASP HB2 H 3.04 . 1 782 93 ASP HB3 H 2.28 . 1 783 93 ASP C C 177.15 . 1 784 93 ASP CA C 52.73 . 1 785 93 ASP N N 129.30 . 1 786 94 GLN H H 9.42 . 1 787 94 GLN HA H 4.24 . 1 788 94 GLN HB2 H 1.95 . 1 789 94 GLN HB3 H 1.84 . 1 790 94 GLN HG2 H 2.64 . 1 791 94 GLN HG3 H 2.53 . 1 792 94 GLN HE21 H 8.19 . 1 793 94 GLN HE22 H 6.79 . 1 794 94 GLN C C 176.15 . 1 795 94 GLN CA C 58.03 . 1 796 94 GLN N N 123.20 . 1 797 94 GLN NE2 N 112.60 . 1 798 95 THR H H 9.05 . 1 799 95 THR HA H 4.48 . 1 800 95 THR HB H 4.41 . 1 801 95 THR HG2 H 1.21 . 1 802 95 THR C C 170.65 . 1 803 95 THR CA C 62.23 . 1 804 95 THR N N 110.10 . 1 805 96 CYS H H 7.37 . 1 806 96 CYS HA H 4.88 . 1 807 96 CYS HB2 H 3.47 . 1 808 96 CYS HB3 H 3.41 . 1 809 96 CYS CA C 56.63 . 1 810 96 CYS N N 121.10 . 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _MEDLINE_UI_code 94347721 _Citation_full ; Laurents, DV, Perez-Ca?adillas, JM, Santoro, J, Rico, M. Schell, D, Hebert, EJ, Pace, CN & Bruix, M. "Sequential Assignment and Solution Secondary Strucuture of Doubly Labbelled Ribonuclease Sa" for submission to J. Biomol. NMR (1998) ; save_ save_citation_two _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; save_