data_4370 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments for HP-RNase ; _BMRB_accession_number 4370 _BMRB_flat_file_name bmr4370.str _Entry_type original _Submission_date 1999-07-19 _Accession_date 1999-07-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 El-Joubary Abderraman . . 2 Bruix Marta . . 3 Santoro Jorge . . 4 Cafaro Valeria . . 5 Scognamiglio Roberta . . 6 'Di Donato' Alberto . . 7 D'Alessio Giuseppe . . 8 Kover Katalin E. . 9 Batta Gyula . . 10 Szilagyi Laszlo . . 11 Rico Manuel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 707 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-14 original author . stop_ _Original_release_date 2000-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; El-Joubary, A., Bruix, M., Santoro, J., Cafaro, V., Scognamiglio, R., Di Donato, A., D'Alessio, G., Kover, K.E., Batta, G., Szilagyi, L, and Rico, M., "1H and 15N Sequential Assignment and Solution Secondary Structure of 15N Labelled Human Pancreatic Ribonuclease," J. Biomol. NMR 15, 265-266 (1999). ; _Citation_title ; 1H and 15N Sequential Assignment and Solution Secondary Structure of 15N Labelled Human Pancreatic Ribonuclease ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20142319 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 El-Joubary Abderraman . . 2 Bruix Marta . . 3 Santoro Jorge . . 4 Cafaro Valeria . . 5 Scognamiglio Roberta . . 6 'Di Donato' Alberto . . 7 D'Alessio Giuseppe . . 8 Kover Katalin E. . 9 Batta Gyula . . 10 Szilagyi Laszlo . . 11 Rico Manuel . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 15 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 265 _Page_last 266 _Year 1999 _Details . loop_ _Keyword 'antitumor potential-structure relationship' cytotoxins 'ribonuclease superfamily' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Beintema, J.J., Wietzes, P. Weickmann, J.L. and Glitz, D.G. Anal. Biochem. (1984) 136, 48-64 ; _Citation_title 'The amino acid sequence of human pancreatic ribonuclease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 6201087 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beintema 'J J' J. . 2 Wietzes P . . 3 Weickmann 'J L' L. . 4 Glitz 'D G' G. . stop_ _Journal_abbreviation 'Anal. Biochem.' _Journal_name_full 'Analytical biochemistry' _Journal_volume 136 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 48 _Page_last 64 _Year 1984 _Details ; The primary structure of human (Homo sapiens) pancreatic ribonuclease has been determined by automatic sequencing of the native protein and by analysis of peptides obtained by cleavage with proteolytic enzymes, cyanogen bromide, and hydroxylamine. The following sequence was deduced: (sequence in text). Human pancreatic ribonuclease differs at 37 positions from bovine pancreatic ribonuclease. In addition the human enzyme has three more residues at the C-terminus. About half of the enzyme molecules contain carbohydrate attached to the sequence Asn-Met-Thr (34-36). Two other Asn-X-Ser/Thr sequences are carbohydrate free. Human pancreatic ribonuclease contains many positively charged residues, especially near the N-terminus, while negatively charged residues are more concentrated near the C-terminus. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Russo, N., de NIgris, M., Ciardello, A., Di Donato, A and D'Alessio, G. FEBS Lett. (1993) 333, 233-237. Anal. Biochem. (1984) 136, 48-64 ; _Citation_title 'Expression in mammalian cells, purification and characterization of recombinant human pancreatic ribonuclease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7654266 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Russo N . . 2 'de Nigris' M . . 3 Ciardiello A . . 4 'Di Donato' A . . 5 D'Alessio G . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 333 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 233 _Page_last 237 _Year 1993 _Details ; A synthetic cDNA coding for human pancreatic RNase, equipped with a secretion signal sequence, was cloned and stably expressed in Chinese hamster ovary cells. The recombinant RNase, secreted into the culture medium, was purified and characterized. It was found to be indistinguishable, by structural and catalytic parameters, from the enzyme isolated from human pancreas. Furthermore, the glycosylated forms were separated from the non-glycosylated form. Up until now, human RNases have been isolated only in small amounts from autopic specimens. This has hindered the exploitation of a human RNase for the construction of immunotolerated immunotoxins. On the other hand, the availability of an effective system for the expression of a human RNase may render feasible the transfer, by protein engineering, of the interesting pharmacological actions of non-human RNase [1993 Trends Cell Biol. 3, 106-109] to an immunotolerated, human RNase. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; Piccoli, R., Di Gaetano, S., De Lorenzo, C., Grauso, M., Monaco, C., Saplleti Cernia, D., Lacetti, P. Cinatl, J., Matousek, J. D'Alessio, G. Proc. Natl. Academ. Sci. USA (1999) in press ; _Citation_title 'A dimeric mutant of human pancreatic ribonuclease with selective cytotoxicity toward malignant cells.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10393896 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piccoli R . . 2 'Di Gaetano' S . . 3 'De Lorenzo' C . . 4 Grauso M . . 5 Monaco C . . 6 Spalletti-Cernia D . . 7 Laccetti P . . 8 Cinatl J . . 9 Matousek J . . 10 D'Alessio G . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 96 _Journal_issue 14 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 7768 _Page_last 7773 _Year 1999 _Details ; Monomeric human pancreatic RNase, devoid of any biological activity other than its RNA degrading ability, was engineered into a dimeric protein with a cytotoxic action on mouse and human tumor cells, but lacking any appreciable toxicity on mouse and human normal cells. This dimeric variant of human pancreas RNase selectively sensitizes to apoptotic death cells derived from a human thyroid tumor. Because of its selectivity for tumor cells, and because of its human origin, this protein represents a potentially very attractive, novel tool for anticancer therapy. ; save_ save_ref_4 _Saveframe_category citation _Citation_full ; Youle, R.J. and D'Alessio, G. Ribonucleases. Structure and Functions (D'Alessio, G. & Riordan, F.J. Eds) (1997) pp491-514, Academic Press, New York, NY. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_HP-RNase _Saveframe_category molecular_system _Mol_system_name 'Human Pancreatic Ribonuclease' _Abbreviation_common HP-RNase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HP-RNase $HP-RNase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HP-RNase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human Pancreatic Ribonuclease' _Abbreviation_common HP-RNase _Molecular_mass . _Mol_thiol_state . _Details 'The recombinant protein obtained has a Met residue at the position preceding Lys 1' ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MKESRAKKFQRQHMDSDSSP SSSSTYCNQMMRRRNMTQGR CKPVNTFVHEPLVDVQNVCF QEKVTCKNGQGNCYKSNSSM HITDCRLTNGSRYPNCAYRT SPKERHIIVACEGSPYVPVH FDASVEDS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 1 LYS 3 2 GLU 4 3 SER 5 4 ARG 6 5 ALA 7 6 LYS 8 7 LYS 9 8 PHE 10 9 GLN 11 10 ARG 12 11 GLN 13 12 HIS 14 13 MET 15 14 ASP 16 15 SER 17 16 ASP 18 17 SER 19 18 SER 20 19 PRO 21 20 SER 22 21 SER 23 22 SER 24 23 SER 25 24 THR 26 25 TYR 27 26 CYS 28 27 ASN 29 28 GLN 30 29 MET 31 30 MET 32 31 ARG 33 32 ARG 34 33 ARG 35 34 ASN 36 35 MET 37 36 THR 38 37 GLN 39 38 GLY 40 39 ARG 41 40 CYS 42 41 LYS 43 42 PRO 44 43 VAL 45 44 ASN 46 45 THR 47 46 PHE 48 47 VAL 49 48 HIS 50 49 GLU 51 50 PRO 52 51 LEU 53 52 VAL 54 53 ASP 55 54 VAL 56 55 GLN 57 56 ASN 58 57 VAL 59 58 CYS 60 59 PHE 61 60 GLN 62 61 GLU 63 62 LYS 64 63 VAL 65 64 THR 66 65 CYS 67 66 LYS 68 67 ASN 69 68 GLY 70 69 GLN 71 70 GLY 72 71 ASN 73 72 CYS 74 73 TYR 75 74 LYS 76 75 SER 77 76 ASN 78 77 SER 79 78 SER 80 79 MET 81 80 HIS 82 81 ILE 83 82 THR 84 83 ASP 85 84 CYS 86 85 ARG 87 86 LEU 88 87 THR 89 88 ASN 90 89 GLY 91 90 SER 92 91 ARG 93 92 TYR 94 93 PRO 95 94 ASN 96 95 CYS 97 96 ALA 98 97 TYR 99 98 ARG 100 99 THR 101 100 SER 102 101 PRO 103 102 LYS 104 103 GLU 105 104 ARG 106 105 HIS 107 106 ILE 108 107 ILE 109 108 VAL 110 109 ALA 111 110 CYS 112 111 GLU 113 112 GLY 114 113 SER 115 114 PRO 116 115 TYR 117 116 VAL 118 117 PRO 119 118 VAL 120 119 HIS 121 120 PHE 122 121 ASP 123 122 ALA 124 123 SER 125 124 VAL 126 125 GLU 127 126 ASP 128 127 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1E21 "Ribonuclease 1 Des1-7 Crystal Structure At 1.9a" 99.22 128 99.21 99.21 4.09e-88 PDB 1Z7X "X-Ray Structure Of Human Ribonuclease Inhibitor Complexed With Ribonuclease I" 100.00 129 100.00 100.00 8.46e-90 PDB 2E0J "Mutant Human Ribonuclease 1 (r31l, R32l)" 100.00 129 98.44 98.44 5.86e-88 PDB 2E0L "Mutant Human Ribonuclease 1 (Q28l, R31l, R32l)" 100.00 129 97.66 97.66 5.68e-87 PDB 2K11 "Solution Structure Of Human Pancreatic Ribonuclease" 99.22 127 100.00 100.00 1.01e-88 PDB 2Q4G "Ensemble Refinement Of The Protein Crystal Structure Of Human Ribonuclease Inhibitor Complexed With Ribonuclease I" 100.00 129 100.00 100.00 8.46e-90 DBJ BAA05124 "ribonuclease A precursor [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 DBJ BAG35036 "unnamed protein product [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 EMBL CAA44718 "pancreatic ribonuclease [Homo sapiens]" 94.53 127 100.00 100.00 1.81e-84 EMBL CAA55817 "pancreatic ribonuclease [Homo sapiens]" 96.88 152 99.19 100.00 7.99e-87 EMBL CAG29314 "RNASE1 [Homo sapiens]" 99.22 156 99.21 99.21 8.25e-89 EMBL CAI47727 "BerH2-scFv-hpRNase precursor [Drosophila melanogaster]" 96.88 440 99.19 100.00 1.09e-84 GB AAB35096 "pancreatic ribonuclease [Homo sapiens]" 99.22 153 100.00 100.00 1.38e-89 GB AAH05324 "Ribonuclease, RNase A family, 1 (pancreatic) [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 GB AAH22882 "Ribonuclease, RNase A family, 1 (pancreatic) [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 GB AAL87049 "pancreatic ribonuclease [Pan troglodytes]" 99.22 156 98.43 99.21 9.62e-88 GB AAL87050 "pancreatic ribonuclease [Gorilla gorilla]" 99.22 156 98.43 100.00 2.20e-88 REF NP_001009108 "ribonuclease pancreatic precursor [Pan troglodytes]" 99.22 156 99.21 100.00 6.63e-89 REF NP_002924 "ribonuclease pancreatic precursor [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 REF NP_937875 "ribonuclease pancreatic precursor [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 REF NP_937877 "ribonuclease pancreatic precursor [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 REF NP_937878 "ribonuclease pancreatic precursor [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 SP P07998 "RecName: Full=Ribonuclease pancreatic; AltName: Full=HP-RNase; AltName: Full=RIB-1; AltName: Full=RNase UpI-1; AltName: Full=Ri" 99.22 156 100.00 100.00 1.16e-89 SP Q8SQ11 "RecName: Full=Ribonuclease pancreatic; AltName: Full=RNase 1; AltName: Full=RNase A; Flags: Precursor" 99.22 156 98.43 99.21 4.84e-88 SP Q8SQ13 "RecName: Full=Ribonuclease pancreatic; AltName: Full=RNase 1; AltName: Full=RNase A; Flags: Precursor" 99.22 156 98.43 100.00 2.20e-88 SP Q8SQ14 "RecName: Full=Ribonuclease pancreatic; AltName: Full=RNase 1; AltName: Full=RNase A; Flags: Precursor" 99.22 156 98.43 99.21 9.62e-88 TPE CDG31913 "TPA: ribonuclease A C1 [Homo sapiens]" 99.22 156 100.00 100.00 1.16e-89 TPE CDG31928 "TPA: ribonuclease A C1 [Pan troglodytes]" 99.22 156 99.21 100.00 6.63e-89 TPE CDG31954 "TPA: ribonuclease A C1 [Nomascus leucogenys]" 99.22 156 98.43 99.21 4.84e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ $HP-RNase humans 9606 Eukaryota Metazoa Homo sapiens pancreas 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 $HP-RNase 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HP-RNase . mM 1 1.5 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HP-RNase . mM 1 1.5 '[U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'semi-automated peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_15N-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_15N-HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC-TOCSY _Sample_label . save_ save_15N-HSQC-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC-NOESY _Sample_label . 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' 0.6 . . pH 4.2 0.1 pH temperature 293 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.6 . M pH 4.2 0.1 pH temperature 298 0.1 K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.6 . M pH 4.2 0.1 pH temperature 303 0.1 K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.6 . M pH 4.2 0.1 pH temperature 308 0.1 K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.6 . M pH* 4.2 0.1 pH temperature 298 0.1 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 _Indirect_shift_ratio TSP H 1 methyl ppm 0.00 internal direct . internal parallel_to_Bo 1.0000000 TSP N 15 methyl ppm 0.00 internal indirect . internal parallel_to_Bo 0.1329112 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name HP-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 . 2 LYS H H 8.76 0.02 1 2 . 2 LYS HA H 4.37 0.02 1 3 . 2 LYS HB2 H 1.83 0.02 2 4 . 2 LYS HB3 H 1.79 0.02 2 5 . 3 GLU H H 8.59 0.02 1 6 . 3 GLU HA H 4.36 0.02 1 7 . 3 GLU HB2 H 2.15 0.02 2 8 . 3 GLU HB3 H 1.93 0.02 2 9 . 3 GLU HG2 H 2.50 0.02 2 10 . 3 GLU N N 125.5 0.3 1 11 . 4 SER H H 8.62 0.02 1 12 . 4 SER HA H 4.58 0.02 1 13 . 4 SER HB2 H 4.21 0.02 2 14 . 4 SER HB3 H 4.10 0.02 2 15 . 4 SER N N 123.7 0.3 1 16 . 5 ARG H H 9.27 0.02 1 17 . 5 ARG HA H 4.13 0.02 1 18 . 5 ARG HB2 H 2.07 0.02 1 19 . 5 ARG HB3 H 1.96 0.02 1 20 . 5 ARG HG2 H 1.84 0.02 2 21 . 5 ARG HG3 H 1.66 0.02 2 22 . 5 ARG HD2 H 3.29 0.02 5 23 . 5 ARG HE H 7.62 0.02 5 24 . 5 ARG NE N 84.3 0.3 5 25 . 5 ARG N N 122.0 0.3 1 26 . 6 ALA H H 8.87 0.02 1 27 . 6 ALA HA H 4.39 0.02 1 28 . 6 ALA HB H 1.48 0.02 1 29 . 6 ALA N N 122.1 0.3 1 30 . 7 LYS H H 7.96 0.02 1 31 . 7 LYS HA H 4.08 0.02 1 32 . 7 LYS HB2 H 2.04 0.02 2 33 . 7 LYS HB3 H 1.77 0.02 2 34 . 7 LYS HG2 H 1.53 0.02 2 35 . 7 LYS HD2 H 1.66 0.02 2 36 . 7 LYS HE2 H 3.08 0.02 2 37 . 7 LYS HE3 H 3.02 0.02 2 38 . 7 LYS N N 120.5 0.3 1 39 . 8 LYS H H 8.82 0.02 1 40 . 8 LYS HA H 4.05 0.02 1 41 . 8 LYS HB2 H 2.06 0.02 2 42 . 8 LYS HG2 H 1.47 0.02 2 43 . 8 LYS HD2 H 1.77 0.02 2 44 . 8 LYS N N 123.9 0.3 1 45 . 9 PHE H H 8.10 0.02 1 46 . 9 PHE HA H 4.55 0.02 1 47 . 9 PHE HB2 H 3.39 0.02 1 48 . 9 PHE HB3 H 2.99 0.02 1 49 . 9 PHE HD1 H 7.05 0.02 1 50 . 9 PHE HD2 H 7.05 0.02 1 51 . 9 PHE HE1 H 6.98 0.02 1 52 . 9 PHE HE2 H 6.98 0.02 1 53 . 9 PHE HZ H 6.85 0.02 1 54 . 9 PHE N N 119.4 0.3 1 55 . 10 GLN H H 7.65 0.02 1 56 . 10 GLN HA H 3.78 0.02 1 57 . 10 GLN HB2 H 2.40 0.02 2 58 . 10 GLN HB3 H 2.33 0.02 2 59 . 10 GLN HG2 H 2.86 0.02 2 60 . 10 GLN HG3 H 2.39 0.02 2 61 . 10 GLN HE21 H 7.39 0.02 2 62 . 10 GLN HE22 H 7.19 0.02 2 63 . 10 GLN N N 118.8 0.3 1 64 . 10 GLN NE2 N 111.3 0.3 1 65 . 11 ARG H H 8.62 0.02 1 66 . 11 ARG HA H 4.07 0.02 1 67 . 11 ARG HB2 H 2.05 0.02 2 68 . 11 ARG HB3 H 1.90 0.02 2 69 . 11 ARG HG2 H 1.56 0.02 2 70 . 11 ARG HD2 H 3.37 0.02 2 71 . 11 ARG HD3 H 3.11 0.02 2 72 . 11 ARG HE H 9.77 0.02 1 73 . 11 ARG N N 121.1 0.3 1 74 . 11 ARG NE N 83.1 0.3 1 75 . 12 GLN H H 8.52 0.02 1 76 . 12 GLN HA H 3.84 0.02 1 77 . 12 GLN HB2 H 1.28 0.02 2 78 . 12 GLN HB3 H 1.14 0.02 2 79 . 12 GLN HG2 H 2.71 0.02 2 80 . 12 GLN N N 111.3 0.3 1 81 . 13 HIS H H 7.79 0.02 1 82 . 13 HIS HA H 4.98 0.02 1 83 . 13 HIS HB2 H 2.55 0.02 2 84 . 13 HIS HB3 H 1.81 0.02 2 85 . 13 HIS HD2 H 6.79 0.02 1 86 . 13 HIS HE1 H 8.52 0.02 1 87 . 13 HIS HD1 H 12.85 0.02 1 88 . 13 HIS N N 105.6 0.3 1 89 . 14 MET H H 8.11 0.02 1 90 . 14 MET HA H 5.46 0.02 1 91 . 14 MET HB2 H 2.81 0.02 2 92 . 14 MET HB3 H 2.27 0.02 2 93 . 14 MET HG2 H 2.98 0.02 2 94 . 14 MET HG3 H 2.37 0.02 2 95 . 14 MET HE H 2.11 0.02 1 96 . 14 MET N N 116.6 0.3 1 97 . 15 ASP H H 8.80 0.02 1 98 . 15 ASP HA H 5.07 0.02 1 99 . 15 ASP HB2 H 2.41 0.02 1 100 . 15 ASP HB3 H 2.41 0.02 1 101 . 15 ASP N N 122.7 0.3 1 102 . 16 SER H H 8.99 0.02 1 103 . 16 SER HA H 4.14 0.02 1 104 . 16 SER HB2 H 3.87 0.02 2 105 . 16 SER HB3 H 3.66 0.02 2 106 . 16 SER N N 119.5 0.3 1 107 . 17 ASP H H 8.26 0.02 1 108 . 17 ASP HA H 4.63 0.02 1 109 . 17 ASP HB2 H 2.77 0.02 2 110 . 17 ASP HB3 H 2.56 0.02 2 111 . 17 ASP N N 117.8 0.3 1 112 . 18 SER H H 7.21 0.02 1 113 . 18 SER HA H 4.37 0.02 1 114 . 18 SER HB2 H 3.62 0.02 2 115 . 18 SER HB3 H 3.53 0.02 2 116 . 18 SER N N 115.4 0.3 1 117 . 19 SER H H 8.33 0.02 1 118 . 19 SER HA H 4.28 0.02 1 119 . 19 SER HB2 H 3.65 0.02 2 120 . 19 SER HB3 H 3.61 0.02 2 121 . 19 SER N N 116.4 0.3 1 122 . 20 PRO HA H 3.91 0.02 9 123 . 20 PRO HB2 H 1.74 0.02 2 124 . 20 PRO HG2 H 1.55 0.02 2 125 . 20 PRO HD2 H 3.13 0.02 2 126 . 20 PRO HD3 H 2.95 0.02 2 127 . 21 SER H H 7.86 0.02 1 128 . 21 SER HA H 4.46 0.02 1 129 . 21 SER HB2 H 3.80 0.02 2 130 . 21 SER HB3 H 3.72 0.02 2 131 . 21 SER N N 114.1 0.3 1 132 . 22 SER H H 8.23 0.02 1 133 . 22 SER HA H 4.23 0.02 1 134 . 22 SER HB2 H 3.80 0.02 2 135 . 22 SER HB3 H 3.71 0.02 2 136 . 22 SER N N 118.0 0.3 1 137 . 23 SER H H 8.38 0.02 1 138 . 23 SER HA H 4.60 0.02 1 139 . 23 SER HB2 H 4.13 0.02 2 140 . 23 SER HB3 H 3.96 0.02 2 141 . 23 SER N N 117.8 0.3 1 142 . 24 SER HA H 4.58 0.02 1 143 . 24 SER HB2 H 4.21 0.02 1 144 . 24 SER HB3 H 4.12 0.02 2 145 . 24 SER H H 8.58 0.02 1 146 . 24 SER N N 117.0 0.3 1 147 . 25 THR H H 8.10 0.02 2 148 . 25 THR HA H 4.47 0.02 1 149 . 25 THR HB H 4.66 0.02 1 150 . 25 THR HG2 H 1.29 0.02 1 151 . 25 THR N N 111.1 0.3 1 152 . 26 TYR H H 7.78 0.02 1 153 . 26 TYR HA H 4.04 0.02 1 154 . 26 TYR HB2 H 3.33 0.02 2 155 . 26 TYR HB3 H 2.84 0.02 2 156 . 26 TYR HD1 H 7.03 0.02 1 157 . 26 TYR HD2 H 7.03 0.02 1 158 . 26 TYR HE1 H 6.44 0.02 1 159 . 26 TYR HE2 H 6.44 0.02 1 160 . 26 TYR N N 122.5 0.3 1 161 . 27 CYS H H 7.78 0.02 1 162 . 27 CYS HA H 3.78 0.02 1 163 . 27 CYS HB2 H 3.12 0.02 2 164 . 27 CYS HB3 H 2.13 0.02 1 165 . 27 CYS N N 115.0 0.3 1 166 . 28 ASN H H 8.10 0.02 1 167 . 28 ASN HA H 4.39 0.02 1 168 . 28 ASN HB2 H 2.98 0.02 2 169 . 28 ASN HB3 H 2.95 0.02 2 170 . 28 ASN HD21 H 7.60 0.02 2 171 . 28 ASN HD22 H 7.11 0.02 2 172 . 28 ASN N N 119.6 0.3 1 173 . 28 ASN ND2 N 109.1 0.3 1 174 . 29 GLN H H 7.60 0.02 1 175 . 29 GLN HA H 4.12 0.02 1 176 . 29 GLN HB2 H 2.03 0.02 2 177 . 29 GLN HB3 H 1.92 0.02 2 178 . 29 GLN HG2 H 2.46 0.02 2 179 . 29 GLN HG3 H 2.24 0.02 2 180 . 29 GLN HE21 H 7.30 0.02 2 181 . 29 GLN HE22 H 6.85 0.02 2 182 . 29 GLN N N 116.0 0.3 1 183 . 29 GLN NE2 N 111.5 0.3 1 184 . 30 MET H H 8.62 0.02 1 185 . 30 MET HA H 4.12 0.02 1 186 . 30 MET HB2 H 0.93 0.02 2 187 . 30 MET HB3 H 0.86 0.02 2 188 . 30 MET HG2 H 1.39 0.02 2 189 . 30 MET HG3 H 0.95 0.02 2 190 . 30 MET HE H 1.44 0.02 1 191 . 30 MET N N 119.1 0.3 1 192 . 31 MET H H 8.66 0.02 1 193 . 31 MET HA H 4.33 0.02 1 194 . 31 MET HB2 H 1.71 0.02 2 195 . 31 MET HB3 H 1.42 0.02 2 196 . 31 MET HG2 H 2.34 0.02 2 197 . 31 MET HG3 H 0.53 0.02 2 198 . 31 MET HE H 2.17 0.02 1 199 . 31 MET N N 116.2 0.3 1 200 . 32 ARG H H 6.49 0.02 1 201 . 32 ARG HA H 4.49 0.02 1 202 . 32 ARG HB2 H 1.91 0.02 2 203 . 32 ARG HB3 H 1.71 0.02 2 204 . 32 ARG HG2 H 1.62 0.02 2 205 . 32 ARG HG3 H 1.42 0.02 2 206 . 32 ARG HD2 H 3.30 0.02 2 207 . 32 ARG HD3 H 3.24 0.02 2 208 . 32 ARG HE H 7.36 0.02 1 209 . 32 ARG NE N 85.0 0.3 5 210 . 32 ARG N N 116.0 0.3 1 211 . 33 ARG H H 8.57 0.02 1 212 . 33 ARG HA H 4.10 0.02 1 213 . 33 ARG HB2 H 1.92 0.02 2 214 . 33 ARG HD2 H 3.18 0.02 5 215 . 33 ARG HD3 H 3.11 0.02 5 216 . 33 ARG HE H 7.24 0.02 1 217 . 33 ARG NE N 84.2 0.3 5 218 . 33 ARG N N 121.3 0.3 1 219 . 34 ARG H H 7.86 0.02 1 220 . 34 ARG HA H 4.44 0.02 1 221 . 34 ARG HB2 H 2.40 0.02 2 222 . 34 ARG HB3 H 2.19 0.02 2 223 . 34 ARG HG2 H 1.89 0.02 2 224 . 34 ARG HG3 H 1.68 0.02 2 225 . 34 ARG HD2 H 3.46 0.02 2 226 . 34 ARG HD3 H 3.10 0.02 2 227 . 34 ARG HE H 7.55 0.02 1 228 . 34 ARG HH12 H 6.45 0.02 1 229 . 34 ARG NE N 83.9 0.3 1 230 . 34 ARG N N 113.5 0.3 1 231 . 35 ASN H H 7.85 0.02 1 232 . 35 ASN HA H 4.90 0.02 1 233 . 35 ASN HB2 H 3.19 0.02 2 234 . 35 ASN HB3 H 2.82 0.02 2 235 . 35 ASN HD21 H 7.37 0.02 2 236 . 35 ASN HD22 H 6.77 0.02 2 237 . 35 ASN N N 113.1 0.3 1 238 . 35 ASN ND2 N 110.1 0.3 1 239 . 36 MET H H 8.23 0.02 1 240 . 36 MET HA H 4.75 0.02 1 241 . 36 MET HB2 H 2.21 0.02 2 242 . 36 MET HB3 H 2.02 0.02 2 243 . 36 MET HG2 H 2.61 0.02 2 244 . 36 MET HG3 H 2.39 0.02 2 245 . 36 MET HE H 1.26 0.02 1 246 . 36 MET N N 114.8 0.3 1 247 . 37 THR H H 7.76 0.02 1 248 . 37 THR HA H 5.33 0.02 1 249 . 37 THR HB H 4.83 0.02 1 250 . 37 THR HG2 H 1.19 0.02 1 251 . 37 THR N N 107.4 0.3 1 252 . 38 GLN H H 7.52 0.02 1 253 . 38 GLN HA H 4.55 0.02 1 254 . 38 GLN HB2 H 2.05 0.02 2 255 . 38 GLN HG2 H 2.37 0.02 2 256 . 38 GLN HE21 H 7.68 0.02 2 257 . 38 GLN HE22 H 6.88 0.02 2 258 . 38 GLN N N 120.9 0.3 1 259 . 38 GLN NE2 N 112.7 0.3 1 260 . 39 GLY H H 8.12 0.02 1 261 . 39 GLY HA2 H 4.11 0.02 2 262 . 39 GLY HA3 H 3.00 0.02 2 263 . 39 GLY N N 117.2 0.3 1 264 . 40 ARG H H 7.22 0.02 1 265 . 40 ARG HA H 3.83 0.02 1 266 . 40 ARG HB2 H 1.73 0.02 2 267 . 40 ARG HB3 H 1.56 0.02 2 268 . 40 ARG HG2 H 1.36 0.02 2 269 . 40 ARG HG3 H 1.21 0.02 2 270 . 40 ARG HD2 H 3.06 0.02 2 271 . 40 ARG HD3 H 3.01 0.02 2 272 . 40 ARG HE H 7.23 0.02 1 273 . 40 ARG NE N 84.1 0.3 1 274 . 40 ARG N N 115.4 0.3 1 275 . 41 CYS H H 8.89 0.02 1 276 . 41 CYS HA H 4.81 0.02 1 277 . 41 CYS HB2 H 2.75 0.02 2 278 . 41 CYS HB3 H 2.72 0.02 2 279 . 41 CYS N N 118.0 0.3 1 280 . 42 LYS H H 8.02 0.02 1 281 . 42 LYS HA H 4.48 0.02 1 282 . 42 LYS HB2 H 2.10 0.02 2 283 . 42 LYS HB3 H 1.71 0.02 2 284 . 42 LYS HG2 H 1.39 0.02 2 285 . 42 LYS HD2 H 1.63 0.02 2 286 . 42 LYS HE2 H 3.22 0.02 2 287 . 42 LYS HE3 H 2.95 0.02 2 288 . 42 LYS N N 129.6 0.3 1 289 . 43 PRO HA H 4.39 0.02 1 290 . 43 PRO HB2 H 2.41 0.02 2 291 . 43 PRO HB3 H 2.14 0.02 2 292 . 43 PRO HG2 H 2.26 0.02 2 293 . 43 PRO HD2 H 4.09 0.02 2 294 . 43 PRO HD3 H 3.92 0.02 2 295 . 44 VAL H H 7.16 0.02 1 296 . 44 VAL HA H 5.24 0.02 1 297 . 44 VAL HB H 2.12 0.02 1 298 . 44 VAL HG1 H 0.98 0.02 2 299 . 44 VAL HG2 H 0.96 0.02 2 300 . 44 VAL N N 112.9 0.3 1 301 . 45 ASN H H 8.61 0.02 1 302 . 45 ASN HA H 4.84 0.02 1 303 . 45 ASN HB2 H 2.86 0.02 1 304 . 45 ASN N N 120.7 0.3 1 305 . 46 THR H H 7.45 0.02 1 306 . 46 THR HA H 5.09 0.02 1 307 . 46 THR HB H 2.08 0.02 1 308 . 46 THR HG2 H 0.72 0.02 1 309 . 46 THR N N 121.6 0.3 1 310 . 47 PHE H H 9.24 0.02 1 311 . 47 PHE HA H 4.94 0.02 1 312 . 47 PHE HB2 H 2.75 0.02 2 313 . 47 PHE HB3 H 2.61 0.02 2 314 . 47 PHE HD1 H 6.86 0.02 1 315 . 47 PHE HD2 H 6.86 0.02 1 316 . 47 PHE HE1 H 6.93 0.02 1 317 . 47 PHE HE2 H 6.93 0.02 1 318 . 47 PHE HZ H 6.53 0.02 1 319 . 47 PHE N N 125.1 0.3 1 320 . 48 VAL H H 9.25 0.02 1 321 . 48 VAL HA H 4.21 0.02 1 322 . 48 VAL HB H 2.48 0.02 1 323 . 48 VAL HG1 H 1.02 0.02 2 324 . 48 VAL HG2 H 0.89 0.02 2 325 . 48 VAL N N 119.8 0.3 1 326 . 49 HIS H H 8.97 0.02 1 327 . 49 HIS HA H 5.32 0.02 1 328 . 49 HIS HB2 H 3.16 0.02 2 329 . 49 HIS HB3 H 3.05 0.02 2 330 . 49 HIS HD2 H 6.52 0.02 1 331 . 49 HIS HE1 H 8.02 0.02 1 332 . 49 HIS N N 129.2 0.3 1 333 . 50 GLU H H 6.68 0.02 1 334 . 50 GLU HA H 5.24 0.02 1 335 . 50 GLU HB2 H 2.36 0.02 2 336 . 50 GLU HB3 H 1.21 0.02 2 337 . 50 GLU HG2 H 2.68 0.02 2 338 . 50 GLU HG3 H 2.12 0.02 2 339 . 50 GLU N N 116.6 0.3 1 340 . 51 PRO HA H 4.39 0.02 1 341 . 51 PRO HB2 H 2.52 0.02 2 342 . 51 PRO HB3 H 2.11 0.02 4 343 . 51 PRO HG2 H 2.36 0.02 4 344 . 51 PRO HD2 H 4.07 0.02 2 345 . 51 PRO HD3 H 3.88 0.02 2 346 . 52 LEU H H 8.77 0.02 1 347 . 52 LEU HA H 4.06 0.02 1 348 . 52 LEU HB2 H 1.83 0.02 2 349 . 52 LEU HB3 H 1.78 0.02 2 350 . 52 LEU HG H 1.42 0.02 1 351 . 52 LEU HD1 H 1.13 0.02 2 352 . 52 LEU HD2 H 0.96 0.02 2 353 . 52 LEU N N 125.7 0.3 1 354 . 53 VAL H H 8.59 0.02 1 355 . 53 VAL HA H 4.06 0.02 1 356 . 53 VAL HB H 2.08 0.02 1 357 . 53 VAL HG1 H 1.06 0.02 2 358 . 53 VAL HG2 H 1.00 0.02 2 359 . 53 VAL N N 115.3 0.3 1 360 . 54 ASP H H 6.95 0.02 1 361 . 54 ASP HA H 4.42 0.02 1 362 . 54 ASP HB2 H 2.87 0.02 2 363 . 54 ASP HB3 H 2.57 0.02 2 364 . 54 ASP N N 119.8 0.3 1 365 . 55 VAL H H 7.51 0.02 1 366 . 55 VAL HA H 3.63 0.02 1 367 . 55 VAL HB H 2.25 0.02 1 368 . 55 VAL HG1 H 1.11 0.02 2 369 . 55 VAL HG2 H 1.01 0.02 2 370 . 55 VAL N N 120.2 0.3 1 371 . 56 GLN H H 8.92 0.02 1 372 . 56 GLN HA H 3.63 0.02 1 373 . 56 GLN HB2 H 2.37 0.02 2 374 . 56 GLN HB3 H 2.12 0.02 2 375 . 56 GLN HG2 H 2.62 0.02 2 376 . 56 GLN HG3 H 2.02 0.02 2 377 . 56 GLN HE21 H 7.92 0.02 2 378 . 56 GLN HE22 H 6.80 0.02 2 379 . 56 GLN N N 117.7 0.3 1 380 . 56 GLN NE2 N 110.9 0.3 1 381 . 57 ASN H H 8.03 0.02 1 382 . 57 ASN HA H 4.73 0.02 1 383 . 57 ASN HB2 H 2.92 0.02 2 384 . 57 ASN HB3 H 2.87 0.02 2 385 . 57 ASN HD21 H 7.78 0.02 2 386 . 57 ASN HD22 H 6.89 0.02 2 387 . 57 ASN N N 115.6 0.3 1 388 . 57 ASN ND2 N 110.9 0.3 1 389 . 58 VAL H H 7.66 0.02 1 390 . 58 VAL HA H 3.18 0.02 1 391 . 58 VAL HB H 2.14 0.02 1 392 . 58 VAL HG1 H 1.12 0.02 2 393 . 58 VAL HG2 H 0.73 0.02 2 394 . 58 VAL N N 122.9 0.3 1 395 . 59 CYS H H 6.74 0.02 1 396 . 59 CYS HA H 3.28 0.02 1 397 . 59 CYS HB2 H 2.18 0.02 2 398 . 59 CYS HB3 H 1.88 0.02 2 399 . 59 CYS N N 111.9 0.3 1 400 . 60 PHE H H 7.22 0.02 1 401 . 60 PHE HA H 4.61 0.02 1 402 . 60 PHE HB2 H 3.59 0.02 2 403 . 60 PHE HB3 H 2.71 0.02 2 404 . 60 PHE HD1 H 7.22 0.02 1 405 . 60 PHE HD2 H 7.22 0.02 1 406 . 60 PHE HE1 H 7.38 0.02 1 407 . 60 PHE HE2 H 7.38 0.02 1 408 . 60 PHE HZ H 7.46 0.02 1 409 . 60 PHE N N 115.1 0.3 1 410 . 61 GLN H H 7.74 0.02 1 411 . 61 GLN HA H 4.67 0.02 1 412 . 61 GLN HB2 H 2.41 0.02 2 413 . 61 GLN HB3 H 2.27 0.02 2 414 . 61 GLN HG2 H 2.89 0.02 2 415 . 61 GLN HG3 H 2.74 0.02 2 416 . 61 GLN HE21 H 7.26 0.02 2 417 . 61 GLN HE22 H 7.09 0.02 2 418 . 61 GLN N N 123.7 0.3 1 419 . 61 GLN NE2 N 110.9 0.3 1 420 . 62 GLU H H 7.53 0.02 1 421 . 62 GLU HA H 4.28 0.02 1 422 . 62 GLU HB2 H 2.21 0.02 2 423 . 62 GLU HB3 H 2.09 0.02 2 424 . 62 GLU HG2 H 2.31 0.02 1 425 . 62 GLU HG3 H 2.31 0.02 1 426 . 62 GLU N N 121.9 0.3 1 427 . 63 LYS H H 8.62 0.02 1 428 . 63 LYS HA H 4.25 0.02 1 429 . 63 LYS HB2 H 1.75 0.02 2 430 . 63 LYS HB3 H 1.68 0.02 2 431 . 63 LYS HG2 H 1.21 0.02 2 432 . 63 LYS HE2 H 3.00 0.02 2 433 . 63 LYS HE3 H 2.96 0.02 2 434 . 63 LYS N N 130.0 0.3 1 435 . 64 VAL H H 8.36 0.02 1 436 . 64 VAL HA H 4.58 0.02 1 437 . 64 VAL HB H 2.13 0.02 1 438 . 64 VAL HG1 H 0.74 0.02 2 439 . 64 VAL HG2 H 0.42 0.02 2 440 . 64 VAL N N 121.5 0.3 1 441 . 65 THR H H 8.13 0.02 1 442 . 65 THR HA H 4.15 0.02 1 443 . 65 THR HB H 3.88 0.02 1 444 . 65 THR HG2 H 1.31 0.02 1 445 . 65 THR N N 117.2 0.3 1 446 . 66 CYS H H 8.90 0.02 1 447 . 66 CYS HA H 4.40 0.02 1 448 . 66 CYS HB2 H 3.19 0.02 2 449 . 66 CYS HB3 H 2.66 0.02 2 450 . 66 CYS N N 124.7 0.3 1 451 . 67 LYS H H 11.20 0.02 1 452 . 67 LYS HA H 4.04 0.02 1 453 . 67 LYS HB2 H 1.86 0.02 2 454 . 67 LYS HB3 H 1.76 0.02 2 455 . 67 LYS HG2 H 1.46 0.02 2 456 . 67 LYS HG3 H 1.32 0.02 2 457 . 67 LYS HD2 H 1.64 0.02 2 458 . 67 LYS N N 128.1 0.3 1 459 . 68 ASN H H 8.85 0.02 1 460 . 68 ASN HA H 4.73 0.02 1 461 . 68 ASN HB2 H 3.01 0.02 2 462 . 68 ASN HB3 H 2.78 0.02 2 463 . 68 ASN HD21 H 7.47 0.02 2 464 . 68 ASN HD22 H 6.68 0.02 2 465 . 68 ASN N N 116.2 0.3 1 466 . 68 ASN ND2 N 110.5 0.3 1 467 . 69 GLY H H 7.92 0.02 1 468 . 69 GLY HA2 H 4.06 0.02 2 469 . 69 GLY HA3 H 3.58 0.02 2 470 . 69 GLY N N 107.2 0.3 1 471 . 70 GLN H H 7.89 0.02 1 472 . 70 GLN HA H 4.45 0.02 1 473 . 70 GLN HB2 H 2.09 0.02 2 474 . 70 GLN HB3 H 1.89 0.02 2 475 . 70 GLN HG2 H 2.66 0.02 2 476 . 70 GLN HG3 H 2.23 0.02 2 477 . 70 GLN HE21 H 7.68 0.02 1 478 . 70 GLN HE22 H 6.89 0.02 1 479 . 70 GLN N N 118.6 0.3 1 480 . 70 GLN NE2 N 112.5 0.3 1 481 . 71 GLY H H 8.37 0.02 1 482 . 71 GLY HA2 H 4.00 0.02 2 483 . 71 GLY HA3 H 3.97 0.02 2 484 . 71 GLY N N 107.7 0.3 1 485 . 72 ASN H H 8.92 0.02 1 486 . 72 ASN HA H 5.00 0.02 1 487 . 72 ASN HB2 H 3.28 0.02 2 488 . 72 ASN HB3 H 2.65 0.02 2 489 . 72 ASN HD21 H 7.79 0.02 2 490 . 72 ASN HD22 H 7.08 0.02 2 491 . 72 ASN N N 119.3 0.3 1 492 . 72 ASN ND2 N 114.4 0.3 1 493 . 73 CYS H H 7.94 0.02 1 494 . 73 CYS HA H 5.57 0.02 1 495 . 73 CYS HB2 H 2.59 0.02 2 496 . 73 CYS HB3 H 2.57 0.02 2 497 . 73 CYS N N 118.8 0.3 1 498 . 74 TYR H H 8.62 0.02 1 499 . 74 TYR HA H 5.09 0.02 1 500 . 74 TYR HB2 H 2.87 0.02 2 501 . 74 TYR HB3 H 2.07 0.02 2 502 . 74 TYR HD1 H 6.64 0.02 1 503 . 74 TYR HD2 H 6.64 0.02 1 504 . 74 TYR HE1 H 6.73 0.02 1 505 . 74 TYR HE2 H 6.73 0.02 1 506 . 74 TYR N N 118.0 0.3 1 507 . 75 LYS H H 9.49 0.02 1 508 . 75 LYS HA H 5.28 0.02 1 509 . 75 LYS HB2 H 1.66 0.02 2 510 . 75 LYS HB3 H 1.53 0.02 2 511 . 75 LYS HG2 H 1.38 0.02 2 512 . 75 LYS HG3 H 1.12 0.02 2 513 . 75 LYS N N 123.3 0.3 1 514 . 76 SER H H 9.40 0.02 1 515 . 76 SER HA H 4.68 0.02 1 516 . 76 SER HB2 H 4.05 0.02 1 517 . 76 SER HB3 H 4.05 0.02 1 518 . 76 SER HG H 5.58 0.02 1 519 . 76 SER N N 121.9 0.3 1 520 . 77 ASN H H 9.27 0.02 1 521 . 77 ASN HA H 4.68 0.02 1 522 . 77 ASN HB2 H 2.97 0.02 2 523 . 77 ASN HB3 H 2.85 0.02 2 524 . 77 ASN HD21 H 7.86 0.02 1 525 . 77 ASN HD22 H 7.20 0.02 1 526 . 77 ASN N N 125.5 0.3 1 527 . 77 ASN ND2 N 111.1 0.3 1 528 . 78 SER H H 8.72 0.02 1 529 . 78 SER HA H 4.73 0.02 1 530 . 78 SER HB2 H 3.83 0.02 2 531 . 78 SER HB3 H 3.68 0.02 2 532 . 78 SER N N 112.9 0.3 1 533 . 79 SER H H 8.51 0.02 1 534 . 79 SER HA H 3.27 0.02 1 535 . 79 SER HB2 H 3.36 0.02 1 536 . 79 SER HB3 H 3.36 0.02 1 537 . 79 SER N N 119.0 0.3 1 538 . 80 MET H H 8.36 0.02 1 539 . 80 MET HA H 4.55 0.02 1 540 . 80 MET HB2 H 1.93 0.02 2 541 . 80 MET HB3 H 1.77 0.02 2 542 . 80 MET HG2 H 2.71 0.02 2 543 . 80 MET HG3 H 2.36 0.02 2 544 . 80 MET HE H 1.97 0.02 1 545 . 80 MET N N 124.1 0.3 1 546 . 81 HIS H H 10.09 0.02 1 547 . 81 HIS HA H 4.67 0.02 1 548 . 81 HIS HB2 H 3.45 0.02 2 549 . 81 HIS HB3 H 3.43 0.02 2 550 . 81 HIS HD2 H 7.44 0.02 1 551 . 81 HIS HE1 H 8.57 0.02 1 552 . 81 HIS N N 120.2 0.3 1 553 . 82 ILE H H 9.05 0.02 1 554 . 82 ILE HA H 5.43 0.02 1 555 . 82 ILE HB H 1.85 0.02 1 556 . 82 ILE HG12 H 1.20 0.02 1 557 . 82 ILE HG2 H 0.82 0.02 1 558 . 82 ILE N N 118.8 0.3 1 559 . 83 THR H H 9.32 0.02 1 560 . 83 THR HA H 4.61 0.02 1 561 . 83 THR HB H 3.94 0.02 1 562 . 83 THR HG2 H 1.14 0.02 1 563 . 83 THR N N 118.2 0.3 1 564 . 84 ASP H H 8.37 0.02 1 565 . 84 ASP HA H 5.10 0.02 1 566 . 84 ASP HB2 H 2.61 0.02 2 567 . 84 ASP HB3 H 2.59 0.02 2 568 . 84 ASP N N 126.7 0.3 1 569 . 85 CYS H H 8.94 0.02 1 570 . 85 CYS HA H 5.98 0.02 1 571 . 85 CYS HB2 H 2.96 0.02 2 572 . 85 CYS HB3 H 2.59 0.02 2 573 . 85 CYS N N 121.3 0.3 1 574 . 86 ARG H H 8.37 0.02 1 575 . 86 ARG HA H 5.31 0.02 1 576 . 86 ARG HB2 H 1.92 0.02 2 577 . 86 ARG HB3 H 1.83 0.02 2 578 . 86 ARG HG2 H 1.74 0.02 2 579 . 86 ARG HG3 H 1.69 0.02 2 580 . 86 ARG HD2 H 3.31 0.02 2 581 . 86 ARG HD3 H 3.25 0.02 2 582 . 86 ARG HE H 7.61 0.02 1 583 . 86 ARG NE N 84.5 0.3 1 584 . 86 ARG N N 122.5 0.3 1 585 . 87 LEU H H 8.79 0.02 1 586 . 87 LEU HA H 3.90 0.02 1 587 . 87 LEU HB2 H 1.55 0.02 2 588 . 87 LEU HG H 1.76 0.02 1 589 . 87 LEU HD1 H 0.68 0.02 2 590 . 87 LEU HD2 H 0.53 0.02 2 591 . 87 LEU N N 130.2 0.3 1 592 . 88 THR H H 8.89 0.02 1 593 . 88 THR HA H 4.28 0.02 1 594 . 88 THR HB H 4.28 0.02 1 595 . 88 THR HG2 H 1.14 0.02 1 596 . 88 THR N N 120.2 0.3 1 597 . 89 ASN H H 8.89 0.02 1 598 . 89 ASN HA H 4.46 0.02 1 599 . 89 ASN HB2 H 2.82 0.02 1 600 . 89 ASN HB3 H 2.82 0.02 1 601 . 89 ASN HD21 H 7.74 0.02 2 602 . 89 ASN HD22 H 7.03 0.02 2 603 . 89 ASN N N 121.9 0.3 1 604 . 89 ASN ND2 N 113.1 0.3 1 605 . 90 GLY H H 8.62 0.02 1 606 . 90 GLY HA2 H 4.03 0.02 2 607 . 90 GLY HA3 H 3.86 0.02 2 608 . 90 GLY N N 110.1 0.3 1 609 . 91 SER H H 7.53 0.02 1 610 . 91 SER HA H 4.32 0.02 1 611 . 91 SER HB2 H 3.95 0.02 2 612 . 91 SER HB3 H 3.91 0.02 2 613 . 91 SER N N 116.4 0.3 1 614 . 92 ARG H H 8.11 0.02 1 615 . 92 ARG HA H 4.50 0.02 1 616 . 92 ARG HB2 H 1.81 0.02 2 617 . 92 ARG HB3 H 1.76 0.02 2 618 . 92 ARG HG2 H 1.63 0.02 2 619 . 92 ARG HD2 H 3.27 0.02 1 620 . 92 ARG HD3 H 3.21 0.02 1 621 . 92 ARG HE H 7.21 0.02 1 622 . 92 ARG NE N 84.8 0.3 1 623 . 92 ARG N N 124.5 0.3 1 624 . 93 TYR H H 9.03 0.02 1 625 . 93 TYR HA H 3.83 0.02 1 626 . 93 TYR HB2 H 3.17 0.02 2 627 . 93 TYR HB3 H 2.80 0.02 2 628 . 93 TYR HD1 H 6.97 0.02 1 629 . 93 TYR HD2 H 6.97 0.02 1 630 . 93 TYR HE1 H 7.03 0.02 1 631 . 93 TYR HE2 H 7.03 0.02 1 632 . 93 TYR N N 127.8 0.3 1 633 . 94 PRO HA H 3.18 0.02 1 634 . 94 PRO HB2 H 1.74 0.02 4 635 . 94 PRO HD2 H 3.33 0.02 2 636 . 94 PRO HD3 H 3.18 0.02 2 637 . 95 ASN H H 8.88 0.02 1 638 . 95 ASN HA H 4.81 0.02 1 639 . 95 ASN HB2 H 2.82 0.02 2 640 . 95 ASN HB3 H 2.73 0.02 2 641 . 95 ASN HD21 H 7.71 0.02 2 642 . 95 ASN HD22 H 6.96 0.02 2 643 . 95 ASN N N 128.8 0.3 1 644 . 95 ASN ND2 N 113.9 0.3 1 645 . 96 CYS H H 7.73 0.02 1 646 . 96 CYS HA H 4.27 0.02 1 647 . 96 CYS HB2 H 2.96 0.02 2 648 . 96 CYS HB3 H 2.90 0.02 2 649 . 96 CYS N N 120.0 0.3 1 650 . 97 ALA H H 7.94 0.02 1 651 . 97 ALA HA H 4.74 0.02 1 652 . 97 ALA HB H 1.25 0.02 1 653 . 97 ALA N N 129.8 0.3 1 654 . 98 TYR H H 9.60 0.02 1 655 . 98 TYR HA H 4.95 0.02 1 656 . 98 TYR HB2 H 2.53 0.02 2 657 . 98 TYR HB3 H 2.47 0.02 2 658 . 98 TYR HD1 H 7.01 0.02 3 659 . 98 TYR HD2 H 6.54 0.02 3 660 . 98 TYR HE1 H 6.94 0.02 3 661 . 98 TYR HE2 H 6.39 0.02 3 662 . 98 TYR HH H 9.17 0.02 1 663 . 98 TYR N N 118.6 0.3 1 664 . 99 ARG H H 9.32 0.02 1 665 . 99 ARG HA H 4.72 0.02 1 666 . 99 ARG HB2 H 1.93 0.02 2 667 . 99 ARG HB3 H 1.84 0.02 2 668 . 99 ARG HG2 H 1.74 0.02 2 669 . 99 ARG HG3 H 1.62 0.02 2 670 . 99 ARG HD2 H 3.26 0.02 2 671 . 99 ARG HE H 7.29 0.02 1 672 . 99 ARG NE N 84.3 0.3 1 673 . 99 ARG N N 123.5 0.3 1 674 . 100 THR H H 9.14 0.02 1 675 . 100 THR HA H 5.20 0.02 1 676 . 100 THR HB H 4.24 0.02 1 677 . 100 THR HG2 H 1.36 0.02 1 678 . 100 THR N N 124.5 0.3 1 679 . 101 SER H H 8.91 0.02 1 680 . 101 SER HA H 5.27 0.02 1 681 . 101 SER HB2 H 3.97 0.02 2 682 . 101 SER HB3 H 3.84 0.02 2 683 . 101 SER N N 121.9 0.3 1 684 . 102 PRO HA H 5.47 0.02 1 685 . 102 PRO HB2 H 2.42 0.02 2 686 . 102 PRO HB3 H 2.20 0.02 2 687 . 102 PRO HG2 H 2.07 0.02 2 688 . 102 PRO HG3 H 1.91 0.02 2 689 . 102 PRO HD2 H 3.97 0.02 2 690 . 102 PRO HD3 H 3.51 0.02 2 691 . 103 LYS H H 9.28 0.02 1 692 . 103 LYS HA H 4.75 0.02 1 693 . 103 LYS HB2 H 1.97 0.02 2 694 . 103 LYS HB3 H 1.93 0.02 2 695 . 103 LYS HG2 H 1.32 0.02 2 696 . 103 LYS HD2 H 1.49 0.02 2 697 . 103 LYS N N 121.0 0.3 1 698 . 104 GLU H H 8.30 0.02 1 699 . 104 GLU HA H 5.36 0.02 1 700 . 104 GLU HB2 H 1.67 0.02 2 701 . 104 GLU HB3 H 1.63 0.02 2 702 . 104 GLU HG2 H 1.94 0.02 2 703 . 104 GLU HG3 H 1.76 0.02 2 704 . 104 GLU N N 119.8 0.3 1 705 . 105 ARG H H 8.99 0.02 1 706 . 105 ARG HA H 4.94 0.02 1 707 . 105 ARG HB2 H 2.17 0.02 2 708 . 105 ARG HB3 H 1.45 0.02 2 709 . 105 ARG HG2 H 1.63 0.02 2 710 . 105 ARG HE H 7.26 0.02 5 711 . 105 ARG NE N 84.4 0.3 5 712 . 105 ARG N N 123.1 0.3 1 713 . 106 HIS H H 9.34 0.02 1 714 . 106 HIS HA H 4.50 0.02 1 715 . 106 HIS HB2 H 3.12 0.02 2 716 . 106 HIS HB3 H 3.04 0.02 2 717 . 106 HIS HD2 H 7.37 0.02 1 718 . 106 HIS HE1 H 8.57 0.02 1 719 . 106 HIS N N 119.6 0.3 1 720 . 107 ILE H H 8.58 0.02 1 721 . 107 ILE HA H 4.92 0.02 1 722 . 107 ILE HB H 1.77 0.02 2 723 . 107 ILE HG12 H 1.53 0.02 2 724 . 107 ILE HG13 H 1.47 0.02 2 725 . 107 ILE HG2 H 1.01 0.02 1 726 . 107 ILE N N 115.4 0.3 1 727 . 108 ILE H H 8.27 0.02 1 728 . 108 ILE HA H 5.45 0.02 1 729 . 108 ILE HB H 1.46 0.02 1 730 . 108 ILE HG12 H 1.33 0.02 2 731 . 108 ILE HG2 H 0.62 0.02 1 732 . 108 ILE HD1 H 0.73 0.02 1 733 . 108 ILE N N 120.5 0.3 1 734 . 109 VAL H H 8.66 0.02 1 735 . 109 VAL HA H 4.83 0.02 1 736 . 109 VAL HB H 2.01 0.02 1 737 . 109 VAL HG1 H 0.74 0.02 2 738 . 109 VAL HG2 H 0.60 0.02 2 739 . 109 VAL N N 117.2 0.3 1 740 . 110 ALA H H 8.54 0.02 1 741 . 110 ALA HA H 5.62 0.02 1 742 . 110 ALA HB H 1.47 0.02 1 743 . 110 ALA N N 122.1 0.3 1 744 . 111 CYS H H 8.31 0.02 1 745 . 111 CYS HA H 5.43 0.02 1 746 . 111 CYS HB2 H 2.55 0.02 1 747 . 111 CYS HB3 H 1.02 0.02 1 748 . 111 CYS N N 118.2 0.3 1 749 . 112 GLU H H 8.51 0.02 1 750 . 112 GLU HA H 4.59 0.02 1 751 . 112 GLU HB2 H 1.98 0.02 2 752 . 112 GLU HG2 H 2.30 0.02 2 753 . 112 GLU HG3 H 2.20 0.02 2 754 . 112 GLU N N 120.2 0.3 1 755 . 113 GLY H H 8.83 0.02 1 756 . 113 GLY HA2 H 4.58 0.02 2 757 . 113 GLY HA3 H 3.84 0.02 2 758 . 113 GLY N N 109.8 0.3 1 759 . 114 SER H H 7.81 0.02 1 760 . 114 SER HA H 4.60 0.02 1 761 . 114 SER HB2 H 3.83 0.02 2 762 . 114 SER HB3 H 3.65 0.02 2 763 . 114 SER N N 111.5 0.3 1 764 . 115 PRO HA H 4.76 0.02 1 765 . 115 PRO HB2 H 2.41 0.02 2 766 . 115 PRO HB3 H 1.96 0.02 2 767 . 115 PRO HG2 H 1.95 0.02 2 768 . 115 PRO HG3 H 1.82 0.02 2 769 . 115 PRO HD2 H 3.69 0.02 2 770 . 115 PRO HD3 H 3.52 0.02 2 771 . 116 TYR H H 8.67 0.02 1 772 . 116 TYR HA H 4.26 0.02 1 773 . 116 TYR HB2 H 3.16 0.02 2 774 . 116 TYR HB3 H 2.87 0.02 2 775 . 116 TYR HD1 H 6.98 0.02 1 776 . 116 TYR HD2 H 6.98 0.02 1 777 . 116 TYR HE1 H 6.65 0.02 1 778 . 116 TYR HE2 H 6.65 0.02 1 779 . 116 TYR N N 126.1 0.3 1 780 . 117 VAL H H 7.33 0.02 1 781 . 117 VAL HA H 4.97 0.02 1 782 . 117 VAL HB H 2.16 0.02 1 783 . 117 VAL HG1 H 0.83 0.02 2 784 . 117 VAL HG2 H 0.77 0.02 2 785 . 117 VAL N N 117.6 0.3 1 786 . 118 PRO HA H 4.55 0.02 1 787 . 118 PRO HB2 H 0.96 0.02 2 788 . 118 PRO HB3 H 0.03 0.02 2 789 . 118 PRO HG2 H 1.55 0.02 2 790 . 118 PRO HG3 H 1.39 0.02 2 791 . 118 PRO HD2 H 3.74 0.02 2 792 . 118 PRO HD3 H 3.29 0.02 2 793 . 119 VAL H H 8.96 0.02 1 794 . 119 VAL HA H 4.54 0.02 1 795 . 119 VAL HB H 2.17 0.02 1 796 . 119 VAL HG1 H 0.82 0.02 2 797 . 119 VAL HG2 H 0.60 0.02 2 798 . 119 VAL N N 110.1 0.3 1 799 . 120 HIS H H 7.56 0.02 1 800 . 120 HIS HA H 5.51 0.02 1 801 . 120 HIS HB2 H 3.50 0.02 2 802 . 120 HIS HB3 H 3.01 0.02 2 803 . 120 HIS HD2 H 6.91 0.02 1 804 . 120 HIS N N 119.8 0.3 1 805 . 121 PHE H H 9.77 0.02 1 806 . 121 PHE HA H 4.28 0.02 1 807 . 121 PHE HB2 H 2.73 0.02 1 808 . 121 PHE HB3 H 1.35 0.02 1 809 . 121 PHE HD1 H 6.61 0.02 1 810 . 121 PHE HD2 H 6.61 0.02 1 811 . 121 PHE HE1 H 7.00 0.02 1 812 . 121 PHE HE2 H 7.00 0.02 1 813 . 121 PHE HZ H 6.99 0.02 1 814 . 121 PHE N N 130.4 0.3 1 815 . 122 ASP H H 8.62 0.02 1 816 . 122 ASP HA H 4.84 0.02 1 817 . 122 ASP HB2 H 2.22 0.02 2 818 . 122 ASP HB3 H 2.02 0.02 2 819 . 122 ASP N N 131.0 0.3 1 820 . 123 ALA H H 7.42 0.02 1 821 . 123 ALA HA H 4.48 0.02 1 822 . 123 ALA HB H 1.32 0.02 1 823 . 123 ALA N N 116.1 0.3 1 824 . 124 SER H H 8.32 0.02 1 825 . 124 SER HA H 5.18 0.02 1 826 . 124 SER HB2 H 3.84 0.02 2 827 . 124 SER HB3 H 3.79 0.02 2 828 . 124 SER N N 112.3 0.3 1 829 . 125 VAL H H 8.67 0.02 1 830 . 125 VAL HA H 4.41 0.02 1 831 . 125 VAL HB H 2.07 0.02 1 832 . 125 VAL HG1 H 0.86 0.02 2 833 . 125 VAL HG2 H 0.81 0.02 2 834 . 125 VAL N N 118.8 0.3 1 835 . 126 GLU H H 8.90 0.02 1 836 . 126 GLU HA H 4.52 0.02 1 837 . 126 GLU HB2 H 2.19 0.02 2 838 . 126 GLU HB3 H 1.96 0.02 2 839 . 126 GLU HG2 H 2.35 0.02 1 840 . 126 GLU HG3 H 2.35 0.02 1 841 . 126 GLU N N 125.5 0.3 1 842 . 127 ASP H H 8.52 0.02 1 843 . 127 ASP HA H 4.62 0.02 1 844 . 127 ASP HB2 H 2.75 0.02 2 845 . 127 ASP HB3 H 2.57 0.02 2 846 . 127 ASP N N 121.5 0.3 1 847 . 128 SER H H 7.94 0.02 1 848 . 128 SER HA H 4.21 0.02 1 849 . 128 SER HB2 H 3.84 0.02 2 850 . 128 SER N N 121.1 0.3 1 stop_ save_