data_4748 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-Dimensional Solution Structure of Oryzacystatin-I, a Cysteine Proteinase Inhibitor of the Rice, Oryza sativa L. japonica ; _BMRB_accession_number 4748 _BMRB_flat_file_name bmr4748.str _Entry_type original _Submission_date 2000-05-31 _Accession_date 2000-05-31 _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 Nagata K. . . 2 Kudo N. . . 3 Abe K. . . 4 Arai S. . . 5 Tanokura M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1015 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-02-15 original author . stop_ _Original_release_date 2001-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Three-Dimensional Solution Structure of Oryzacystatin-I, a Cysteine Proteinase Inhibitor of the Rice, Oryza sativa L. japonica ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nagata Koji . . 2 Kudo Norio . . 3 Abe Keiko . . 4 Arai Soichi . . 5 Tanokura Masaru . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 39 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14753 _Page_last 14760 _Year 2000 _Details . loop_ _Keyword 'alpha and beta proteins' 'cystatin-like fold' 'cystatin/monellin superfamily' 'phytocystatin family' stop_ save_ ################################## # Molecular system description # ################################## save_system_OC-I _Saveframe_category molecular_system _Mol_system_name ORYZACYSTATIN-I _Abbreviation_common OC-I _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ORYZACYSTATIN-I $OC-I stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'cysteine proteinase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OC-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ORYZACYSTATIN-I _Abbreviation_common OC-I _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MSSDGGPVLGGVEPVGNEND LHLVDLARFAVTEHNKKANS LLEFEKLVSVKQQVVAGTLY YFTIEVKEGDAKKLYEAKVW EKPWMDFKELQEFKPVDASA NA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 SER 4 ASP 5 GLY 6 GLY 7 PRO 8 VAL 9 LEU 10 GLY 11 GLY 12 VAL 13 GLU 14 PRO 15 VAL 16 GLY 17 ASN 18 GLU 19 ASN 20 ASP 21 LEU 22 HIS 23 LEU 24 VAL 25 ASP 26 LEU 27 ALA 28 ARG 29 PHE 30 ALA 31 VAL 32 THR 33 GLU 34 HIS 35 ASN 36 LYS 37 LYS 38 ALA 39 ASN 40 SER 41 LEU 42 LEU 43 GLU 44 PHE 45 GLU 46 LYS 47 LEU 48 VAL 49 SER 50 VAL 51 LYS 52 GLN 53 GLN 54 VAL 55 VAL 56 ALA 57 GLY 58 THR 59 LEU 60 TYR 61 TYR 62 PHE 63 THR 64 ILE 65 GLU 66 VAL 67 LYS 68 GLU 69 GLY 70 ASP 71 ALA 72 LYS 73 LYS 74 LEU 75 TYR 76 GLU 77 ALA 78 LYS 79 VAL 80 TRP 81 GLU 82 LYS 83 PRO 84 TRP 85 MET 86 ASP 87 PHE 88 LYS 89 GLU 90 LEU 91 GLN 92 GLU 93 PHE 94 LYS 95 PRO 96 VAL 97 ASP 98 ALA 99 SER 100 ALA 101 ASN 102 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1EQK "Solution Structure Of Oryzacystatin-I, A Cysteine Proteinase Inhibitor Of The Rice, Oryza Sativa L. Japonica" 100.00 102 100.00 100.00 1.09e-66 DBJ BAB86438 "cystatin [Oryza sativa Japonica Group]" 100.00 102 100.00 100.00 1.09e-66 DBJ BAB92242 "cystatin [Oryza sativa Japonica Group]" 100.00 102 100.00 100.00 1.09e-66 DBJ BAF06464 "Os01g0803200 [Oryza sativa Japonica Group]" 100.00 140 100.00 100.00 5.96e-67 DBJ BAG88102 "unnamed protein product [Oryza sativa Japonica Group]" 100.00 140 100.00 100.00 5.96e-67 GB AAA33903 "oryzacystatin [Oryza sativa]" 100.00 102 100.00 100.00 1.09e-66 GB AAA33912 "oryzastatin [Oryza sativa]" 100.00 102 100.00 100.00 1.09e-66 GB AAB24010 "oryzacystatin [Oryza]" 100.00 102 100.00 100.00 1.09e-66 GB AAB24011 "oryzacystatin=cysteine protease inhibitor [Oryza=rice, Peptide Recombinant, 90 aa]" 77.45 90 100.00 100.00 1.63e-48 GB AAB66355 "oryzacystatin [Oryza sativa]" 100.00 102 100.00 100.00 1.09e-66 REF NP_001044550 "Os01g0803200 [Oryza sativa Japonica Group]" 100.00 140 100.00 100.00 5.96e-67 SP P09229 "RecName: Full=Cysteine proteinase inhibitor 1; AltName: Full=Oryzacystatin I; Short=OC-I; AltName: Full=Oryzacystatin-1; AltNam" 100.00 140 100.00 100.00 5.96e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OC-I 'JAPANESE RICE' 39947 Eukaryota Viridiplantae Oryza sativa 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 $OC-I 'recombinant technology' Bacteria Escherichia coli 'BL21(DE3) (Novagen)' 'Plasmid pET-26B(+)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OC-I 3 mM . 'sodium phosphate' 50 mM . NaCl 100 mM . NaN3 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OC-I 2 mM '[U-99% 15N]' 'sodium phosphate' 50 mM . NaCl 100 mM . NaN3 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 5.3B loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.6 loop_ _Task processing stop_ _Details 'Delaglio, F. et al.' save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 1.6 loop_ _Task 'data analysis' stop_ _Details 'Delaglio, F. et al.' save_ save_FELIX _Saveframe_category software _Name FELIX _Version 95 loop_ _Task 'data analysis' stop_ _Details 'Molecular Simulations' save_ save_PIPP_CAPP _Saveframe_category software _Name PIPP_CAPP _Version 4.0 loop_ _Task 'data analysis' stop_ _Details 'Garrett, D. et al.' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.4 loop_ _Task 'structure solution' stop_ _Details 'Guentert, P. et al.' save_ save_CNS _Saveframe_category software _Name CNS _Version 0.9 loop_ _Task refinement stop_ _Details ; Brunger, ADAMS, CLORE, DELANO, GROS, GROSSE-KUNSTLEVE, JIANG, KUSZEWSKI, NILGES, PANNU, READ, RICE, SIMONSON, WARREN ; save_ save_AQUA _Saveframe_category software _Name AQUA _Version 2.0 loop_ _Task 'data analysis' stop_ _Details 'Rullmann, J.A.C. et al.' save_ save_PROCHECK-NMR _Saveframe_category software _Name PROCHECK-NMR _Version 3.4 loop_ _Task 'data analysis' stop_ _Details 'Laskowski, R.A. et al.' save_ save_MOLMOL _Saveframe_category software _Name MOLMOL _Version 2.6 loop_ _Task 'data analysis' stop_ _Details 'Koradi, R. et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_2D_1H-1H_HOHAHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H HOHAHA' _Sample_label . save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H HOHAHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.05 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ORYZACYSTATIN-I _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 . 8 VAL HA H 4.115 0.007 1 2 . 8 VAL HB H 1.683 0.007 1 3 . 8 VAL HG1 H 1.027 0.007 1 4 . 8 VAL HG2 H 1.027 0.007 1 5 . 9 LEU HA H 4.430 0.007 1 6 . 9 LEU HB2 H 1.699 0.007 1 7 . 9 LEU HB3 H 1.628 0.007 4 8 . 9 LEU HG H 1.628 0.007 4 9 . 9 LEU HD1 H 0.866 0.007 1 10 . 9 LEU HD2 H 0.866 0.007 1 11 . 10 GLY HA3 H 4.004 0.007 1 12 . 10 GLY HA2 H 4.004 0.007 1 13 . 11 GLY HA3 H 4.057 0.007 1 14 . 11 GLY HA2 H 3.970 0.007 1 15 . 12 VAL HA H 4.223 0.007 1 16 . 12 VAL HB H 2.056 0.007 1 17 . 12 VAL HG1 H 0.870 0.007 1 18 . 12 VAL HG2 H 0.870 0.007 1 19 . 13 GLU HB2 H 2.077 0.007 1 20 . 13 GLU HB3 H 1.951 0.007 1 21 . 13 GLU HG2 H 2.352 0.007 1 22 . 13 GLU HG3 H 2.352 0.007 1 23 . 14 PRO HB2 H 2.323 0.007 1 24 . 14 PRO HB3 H 2.323 0.007 1 25 . 14 PRO HG2 H 1.987 0.007 1 26 . 14 PRO HG3 H 1.987 0.007 1 27 . 14 PRO HD2 H 3.880 0.007 1 28 . 14 PRO HD3 H 3.796 0.007 1 29 . 15 VAL HA H 4.276 0.007 1 30 . 15 VAL HB H 2.157 0.007 1 31 . 15 VAL HG1 H 1.029 0.007 1 32 . 15 VAL HG2 H 1.029 0.007 1 33 . 16 GLY HA3 H 4.107 0.007 1 34 . 16 GLY HA2 H 3.996 0.007 1 35 . 17 ASN HB2 H 2.935 0.007 1 36 . 17 ASN HB3 H 2.935 0.007 1 37 . 17 ASN HD21 H 7.734 0.007 1 38 . 17 ASN HD22 H 7.003 0.007 1 39 . 18 GLU HA H 4.112 0.007 1 40 . 18 GLU HB2 H 2.022 0.007 1 41 . 18 GLU HB3 H 2.022 0.007 1 42 . 18 GLU HG2 H 2.346 0.007 1 43 . 18 GLU HG3 H 2.279 0.007 1 44 . 19 ASN HB2 H 2.891 0.007 1 45 . 19 ASN HB3 H 2.777 0.007 1 46 . 19 ASN HD21 H 7.684 0.007 1 47 . 19 ASN HD22 H 6.995 0.007 1 48 . 20 ASP HA H 4.508 0.007 1 49 . 20 ASP HB2 H 2.920 0.007 1 50 . 20 ASP HB3 H 2.787 0.007 1 51 . 21 LEU HA H 4.011 0.007 1 52 . 21 LEU HB2 H 1.657 0.007 4 53 . 21 LEU HB3 H 1.809 0.007 1 54 . 21 LEU HG H 1.657 0.007 4 55 . 21 LEU HD1 H 0.926 0.007 1 56 . 21 LEU HD2 H 0.926 0.007 1 57 . 22 HIS HA H 4.500 0.007 1 58 . 22 HIS HB2 H 3.321 0.007 1 59 . 22 HIS HB3 H 3.407 0.007 1 60 . 22 HIS HD2 H 7.154 0.007 1 61 . 22 HIS HE1 H 8.476 0.007 1 62 . 23 LEU HA H 3.689 0.007 1 63 . 23 LEU HB2 H 2.001 0.007 1 64 . 23 LEU HB3 H 1.241 0.007 1 65 . 23 LEU HG H 1.877 0.007 1 66 . 23 LEU HD1 H 1.150 0.007 2 67 . 23 LEU HD2 H 0.770 0.007 2 68 . 24 VAL HA H 3.248 0.007 1 69 . 24 VAL HB H 2.039 0.007 1 70 . 24 VAL HG1 H 0.890 0.007 2 71 . 24 VAL HG2 H 1.086 0.007 2 72 . 25 ASP HA H 4.212 0.007 1 73 . 25 ASP HB2 H 2.526 0.007 1 74 . 25 ASP HB3 H 2.802 0.007 1 75 . 26 LEU HA H 3.999 0.007 1 76 . 26 LEU HB2 H 1.925 0.007 1 77 . 26 LEU HB3 H 1.925 0.007 1 78 . 26 LEU HG H 1.179 0.007 1 79 . 26 LEU HD1 H 0.474 0.007 2 80 . 26 LEU HD2 H 0.374 0.007 2 81 . 27 ALA HA H 3.662 0.007 1 82 . 27 ALA HB H 0.983 0.007 1 83 . 28 ARG HA H 3.420 0.007 1 84 . 28 ARG HB2 H 1.488 0.007 1 85 . 28 ARG HB3 H 1.563 0.007 1 86 . 28 ARG HG2 H 0.875 0.007 1 87 . 28 ARG HG3 H 0.580 0.007 1 88 . 28 ARG HD2 H 2.945 0.007 1 89 . 28 ARG HD3 H 2.945 0.007 1 90 . 29 PHE HA H 4.267 0.007 1 91 . 29 PHE HB2 H 3.226 0.007 1 92 . 29 PHE HB3 H 3.477 0.007 1 93 . 29 PHE HD1 H 7.238 0.007 1 94 . 29 PHE HD2 H 7.238 0.007 1 95 . 29 PHE HE1 H 7.049 0.007 1 96 . 29 PHE HE2 H 7.049 0.007 1 97 . 30 ALA HA H 3.558 0.007 1 98 . 30 ALA HB H 1.632 0.007 1 99 . 31 VAL H H 7.383 0.007 1 100 . 31 VAL HA H 3.083 0.007 1 101 . 31 VAL HB H 2.255 0.007 1 102 . 31 VAL HG1 H 0.799 0.007 2 103 . 31 VAL HG2 H 1.262 0.007 2 104 . 32 THR HA H 3.816 0.007 1 105 . 32 THR HB H 4.198 0.007 1 106 . 32 THR HG2 H 1.246 0.007 1 107 . 33 GLU HA H 3.830 0.007 1 108 . 33 GLU HB2 H 1.508 0.007 1 109 . 33 GLU HB3 H 1.434 0.007 1 110 . 33 GLU HG2 H 1.665 0.007 1 111 . 33 GLU HG3 H 1.614 0.007 1 112 . 34 HIS HA H 3.805 0.007 1 113 . 34 HIS HB2 H 1.806 0.007 1 114 . 34 HIS HB3 H 2.186 0.007 1 115 . 34 HIS HD2 H 6.291 0.007 1 116 . 34 HIS HE1 H 8.000 0.007 1 117 . 35 ASN HA H 4.288 0.007 1 118 . 35 ASN HB2 H 2.860 0.007 1 119 . 35 ASN HB3 H 2.860 0.007 1 120 . 35 ASN HD21 H 8.079 0.007 1 121 . 35 ASN HD22 H 7.470 0.007 1 122 . 36 LYS HA H 4.041 0.007 1 123 . 36 LYS HB2 H 1.868 0.007 1 124 . 36 LYS HB3 H 1.868 0.007 1 125 . 36 LYS HG2 H 1.392 0.007 1 126 . 36 LYS HG3 H 1.392 0.007 1 127 . 36 LYS HD2 H 1.600 0.007 1 128 . 36 LYS HD3 H 1.600 0.007 1 129 . 37 LYS HA H 4.113 0.007 1 130 . 37 LYS HB2 H 1.783 0.007 1 131 . 37 LYS HB3 H 1.783 0.007 1 132 . 37 LYS HG2 H 1.444 0.007 1 133 . 37 LYS HG3 H 1.444 0.007 1 134 . 37 LYS HD2 H 1.532 0.007 1 135 . 37 LYS HD3 H 1.532 0.007 1 136 . 38 ALA HA H 4.289 0.007 1 137 . 38 ALA HB H 0.933 0.007 1 138 . 39 ASN HA H 4.500 0.007 1 139 . 39 ASN HB2 H 3.082 0.007 1 140 . 39 ASN HB3 H 2.792 0.007 1 141 . 39 ASN HD21 H 7.523 0.007 1 142 . 39 ASN HD22 H 6.815 0.007 1 143 . 40 SER HB2 H 3.644 0.007 1 144 . 40 SER HB3 H 3.969 0.007 1 145 . 41 LEU HA H 4.542 0.007 1 146 . 41 LEU HB2 H 1.438 0.007 1 147 . 41 LEU HB3 H 1.438 0.007 1 148 . 41 LEU HG H 1.786 0.007 1 149 . 41 LEU HD1 H 0.828 0.007 2 150 . 41 LEU HD2 H 0.627 0.007 2 151 . 42 LEU HA H 4.530 0.007 1 152 . 42 LEU HB2 H 1.860 0.007 1 153 . 42 LEU HB3 H 1.860 0.007 1 154 . 42 LEU HG H 1.693 0.007 1 155 . 42 LEU HD1 H 1.035 0.007 1 156 . 42 LEU HD2 H 1.035 0.007 1 157 . 43 GLU HB2 H 2.159 0.007 1 158 . 43 GLU HB3 H 2.021 0.007 1 159 . 43 GLU HG2 H 2.327 0.007 1 160 . 43 GLU HG3 H 2.225 0.007 1 161 . 44 PHE HA H 3.899 0.007 1 162 . 44 PHE HB2 H 3.008 0.007 1 163 . 44 PHE HB3 H 3.008 0.007 1 164 . 44 PHE HD1 H 6.960 0.007 1 165 . 44 PHE HD2 H 6.960 0.007 1 166 . 44 PHE HE1 H 7.019 0.007 1 167 . 44 PHE HE2 H 7.019 0.007 1 168 . 44 PHE HZ H 7.206 0.007 1 169 . 45 GLU HA H 4.530 0.007 1 170 . 45 GLU HB2 H 1.693 0.007 1 171 . 45 GLU HB3 H 1.602 0.007 1 172 . 45 GLU HG2 H 2.140 0.007 1 173 . 45 GLU HG3 H 1.902 0.007 1 174 . 46 LYS H H 7.377 0.007 1 175 . 46 LYS HA H 4.175 0.007 1 176 . 46 LYS HB2 H 1.141 0.007 1 177 . 46 LYS HB3 H 1.141 0.007 1 178 . 46 LYS HG2 H 1.605 0.007 1 179 . 46 LYS HG3 H 1.605 0.007 1 180 . 46 LYS HD2 H 1.720 0.007 1 181 . 46 LYS HD3 H 1.720 0.007 1 182 . 47 LEU HA H 4.591 0.007 1 183 . 47 LEU HB2 H 2.154 0.007 1 184 . 47 LEU HB3 H 2.154 0.007 1 185 . 47 LEU HG H 1.194 0.007 1 186 . 47 LEU HD1 H 0.874 0.007 2 187 . 47 LEU HD2 H 0.684 0.007 2 188 . 48 VAL HA H 3.947 0.007 1 189 . 48 VAL HB H 1.861 0.007 1 190 . 48 VAL HG1 H 0.937 0.007 2 191 . 48 VAL HG2 H 0.880 0.007 2 192 . 49 SER HB2 H 3.860 0.007 1 193 . 49 SER HB3 H 3.954 0.007 1 194 . 50 VAL HA H 5.302 0.007 1 195 . 50 VAL HB H 2.294 0.007 1 196 . 50 VAL HG1 H 1.194 0.007 1 197 . 50 VAL HG2 H 1.194 0.007 1 198 . 51 LYS H H 8.803 0.007 1 199 . 51 LYS HA H 4.916 0.007 1 200 . 51 LYS HG2 H 1.455 0.007 1 201 . 51 LYS HG3 H 1.455 0.007 1 202 . 51 LYS HD2 H 1.519 0.007 1 203 . 51 LYS HD3 H 1.519 0.007 1 204 . 51 LYS HB2 H 1.739 0.007 1 205 . 51 LYS HB3 H 1.915 0.007 1 206 . 52 GLN HA H 5.605 0.007 1 207 . 52 GLN HB2 H 1.687 0.007 1 208 . 52 GLN HB3 H 1.951 0.007 1 209 . 52 GLN HG2 H 2.215 0.007 1 210 . 52 GLN HG3 H 2.129 0.007 1 211 . 52 GLN HE21 H 7.279 0.007 1 212 . 52 GLN HE22 H 6.911 0.007 1 213 . 53 GLN HB2 H 2.001 0.007 1 214 . 53 GLN HB3 H 2.159 0.007 1 215 . 53 GLN HG2 H 2.328 0.007 1 216 . 53 GLN HG3 H 2.269 0.007 1 217 . 53 GLN HE21 H 7.470 0.007 1 218 . 53 GLN HE22 H 6.838 0.007 1 219 . 54 VAL HA H 4.330 0.007 1 220 . 54 VAL HB H 2.131 0.007 1 221 . 54 VAL HG1 H 1.104 0.007 2 222 . 54 VAL HG2 H 1.058 0.007 2 223 . 55 VAL HA H 4.451 0.007 1 224 . 55 VAL HB H 2.236 0.007 1 225 . 55 VAL HG1 H 0.839 0.007 2 226 . 55 VAL HG2 H 0.750 0.007 2 227 . 56 ALA H H 8.076 0.007 1 228 . 56 ALA HA H 4.775 0.007 1 229 . 56 ALA HB H 1.644 0.007 1 230 . 57 GLY HA3 H 4.930 0.007 1 231 . 57 GLY HA2 H 4.181 0.007 1 232 . 58 THR HA H 4.918 0.007 1 233 . 58 THR HB H 3.809 0.007 1 234 . 58 THR HG2 H 0.464 0.007 1 235 . 59 LEU HA H 5.046 0.007 1 236 . 59 LEU HB2 H 1.332 0.007 1 237 . 59 LEU HB3 H 1.455 0.007 1 238 . 59 LEU HG H 1.183 0.007 1 239 . 59 LEU HD1 H 0.613 0.007 1 240 . 59 LEU HD2 H 0.613 0.007 1 241 . 60 TYR HB2 H 2.170 0.007 1 242 . 60 TYR HB3 H 1.684 0.007 1 243 . 60 TYR HD1 H 6.804 0.007 1 244 . 60 TYR HD2 H 6.804 0.007 1 245 . 60 TYR HE1 H 6.804 0.007 1 246 . 60 TYR HE2 H 6.804 0.007 1 247 . 61 TYR HA H 5.112 0.007 1 248 . 61 TYR HB2 H 2.891 0.007 1 249 . 61 TYR HB3 H 2.891 0.007 1 250 . 61 TYR HD1 H 6.994 0.007 1 251 . 61 TYR HD2 H 6.994 0.007 1 252 . 61 TYR HE1 H 6.662 0.007 1 253 . 61 TYR HE2 H 6.662 0.007 1 254 . 62 PHE HA H 5.823 0.007 1 255 . 62 PHE HB2 H 2.988 0.007 1 256 . 62 PHE HB3 H 3.179 0.007 1 257 . 62 PHE HD1 H 7.257 0.007 1 258 . 62 PHE HD2 H 7.257 0.007 1 259 . 62 PHE HE1 H 7.010 0.007 1 260 . 62 PHE HE2 H 7.010 0.007 1 261 . 62 PHE HZ H 6.714 0.007 1 262 . 63 THR HA H 5.171 0.007 1 263 . 63 THR HB H 4.153 0.007 1 264 . 63 THR HG2 H 1.141 0.007 1 265 . 64 ILE HA H 4.594 0.007 1 266 . 64 ILE HB H 1.567 0.007 1 267 . 64 ILE HG2 H 0.921 0.007 1 268 . 64 ILE HG12 H 1.181 0.007 1 269 . 64 ILE HG13 H 1.181 0.007 1 270 . 64 ILE HD1 H 0.874 0.007 1 271 . 65 GLU HA H 5.172 0.007 1 272 . 65 GLU HB2 H 1.898 0.007 1 273 . 65 GLU HB3 H 1.983 0.007 1 274 . 65 GLU HG2 H 1.694 0.007 1 275 . 65 GLU HG3 H 1.694 0.007 1 276 . 66 VAL HA H 5.174 0.007 1 277 . 66 VAL HB H 2.131 0.007 1 278 . 66 VAL HG1 H 0.873 0.007 2 279 . 66 VAL HG2 H 0.991 0.007 2 280 . 67 LYS HA H 5.037 0.007 1 281 . 67 LYS HB2 H 1.833 0.007 1 282 . 67 LYS HB3 H 1.711 0.007 1 283 . 67 LYS HG2 H 1.312 0.007 1 284 . 67 LYS HG3 H 1.312 0.007 1 285 . 67 LYS HD2 H 1.591 0.007 1 286 . 67 LYS HD3 H 1.591 0.007 1 287 . 68 GLU HA H 4.582 0.007 1 288 . 68 GLU HB2 H 2.093 0.007 1 289 . 68 GLU HB3 H 2.004 0.007 1 290 . 68 GLU HG2 H 1.793 0.007 1 291 . 68 GLU HG3 H 1.793 0.007 1 292 . 69 GLY HA3 H 4.033 0.007 1 293 . 69 GLY HA2 H 3.680 0.007 1 294 . 70 ASP HB2 H 2.678 0.007 1 295 . 70 ASP HB3 H 2.798 0.007 1 296 . 71 ALA HA H 4.675 0.007 1 297 . 71 ALA HB H 1.500 0.007 1 298 . 72 LYS HA H 5.326 0.007 1 299 . 72 LYS HB2 H 1.725 0.007 1 300 . 72 LYS HB3 H 1.725 0.007 1 301 . 72 LYS HG2 H 1.233 0.007 1 302 . 72 LYS HG3 H 1.233 0.007 1 303 . 72 LYS HD2 H 1.661 0.007 1 304 . 72 LYS HD3 H 1.661 0.007 1 305 . 73 LYS HB2 H 1.913 0.007 1 306 . 73 LYS HB3 H 1.680 0.007 1 307 . 73 LYS HG2 H 1.529 0.007 1 308 . 73 LYS HG3 H 1.316 0.007 1 309 . 73 LYS HD2 H 1.680 0.007 1 310 . 73 LYS HD3 H 1.680 0.007 1 311 . 74 LEU HA H 5.448 0.007 1 312 . 74 LEU HB2 H 1.846 0.007 1 313 . 74 LEU HB3 H 1.846 0.007 1 314 . 74 LEU HG H 1.671 0.007 1 315 . 74 LEU HD1 H 1.150 0.007 1 316 . 74 LEU HD2 H 1.150 0.007 1 317 . 75 TYR HB2 H 2.029 0.007 1 318 . 75 TYR HB3 H 1.620 0.007 1 319 . 75 TYR HD1 H 6.452 0.007 1 320 . 75 TYR HD2 H 6.452 0.007 1 321 . 75 TYR HE1 H 6.615 0.007 1 322 . 75 TYR HE2 H 6.615 0.007 1 323 . 76 GLU HA H 5.456 0.007 1 324 . 76 GLU HB2 H 1.832 0.007 1 325 . 76 GLU HB3 H 1.931 0.007 1 326 . 76 GLU HG2 H 2.106 0.007 1 327 . 76 GLU HG3 H 2.106 0.007 1 328 . 77 ALA HA H 5.514 0.007 1 329 . 77 ALA HB H 1.524 0.007 1 330 . 78 LYS HA H 5.556 0.007 1 331 . 78 LYS HB2 H 1.524 0.007 1 332 . 78 LYS HB3 H 1.328 0.007 1 333 . 78 LYS HG2 H 0.960 0.007 1 334 . 78 LYS HG3 H 0.912 0.007 1 335 . 78 LYS HD2 H 1.652 0.007 1 336 . 78 LYS HD3 H 1.644 0.007 1 337 . 79 VAL HA H 5.118 0.007 1 338 . 79 VAL HB H 2.040 0.007 1 339 . 79 VAL HG1 H 1.082 0.007 2 340 . 79 VAL HG2 H 1.259 0.007 2 341 . 80 TRP HA H 5.867 0.007 1 342 . 80 TRP HB2 H 2.935 0.007 1 343 . 80 TRP HB3 H 3.593 0.007 1 344 . 80 TRP HD1 H 7.187 0.007 1 345 . 80 TRP HE3 H 7.802 0.007 1 346 . 80 TRP HE1 H 10.408 0.007 1 347 . 80 TRP HZ3 H 7.236 0.007 1 348 . 80 TRP HZ2 H 7.588 0.007 1 349 . 80 TRP HH2 H 7.208 0.007 1 350 . 81 GLU HA H 5.110 0.007 1 351 . 81 GLU HB2 H 2.428 0.007 1 352 . 81 GLU HB3 H 2.428 0.007 1 353 . 81 GLU HG2 H 1.828 0.007 1 354 . 81 GLU HG3 H 1.828 0.007 1 355 . 82 LYS HA H 4.362 0.007 1 356 . 82 LYS HB2 H 1.006 0.007 1 357 . 82 LYS HB3 H 1.105 0.007 1 358 . 82 LYS HG2 H -0.348 0.007 1 359 . 82 LYS HG3 H -0.348 0.007 1 360 . 82 LYS HD2 H 0.294 0.007 1 361 . 82 LYS HD3 H 0.294 0.007 1 362 . 82 LYS HE2 H 1.105 0.007 1 363 . 82 LYS HE3 H 1.105 0.007 1 364 . 83 PRO HA H 4.366 0.007 1 365 . 83 PRO HB2 H 2.370 0.007 1 366 . 83 PRO HB3 H 2.187 0.007 1 367 . 83 PRO HG2 H 2.064 0.007 1 368 . 83 PRO HG3 H 2.064 0.007 1 369 . 83 PRO HD2 H 4.039 0.007 1 370 . 83 PRO HD3 H 3.679 0.007 1 371 . 84 TRP H H 7.034 0.007 1 372 . 84 TRP HA H 4.663 0.007 1 373 . 84 TRP HB2 H 3.424 0.007 1 374 . 84 TRP HB3 H 3.424 0.007 1 375 . 84 TRP HD1 H 7.172 0.007 1 376 . 84 TRP HE3 H 7.838 0.007 1 377 . 84 TRP HE1 H 10.524 0.007 1 378 . 84 TRP HZ3 H 7.352 0.007 1 379 . 84 TRP HZ2 H 7.531 0.007 1 380 . 84 TRP HH2 H 7.184 0.007 1 381 . 85 MET H H 6.747 0.007 1 382 . 85 MET HB2 H 1.380 0.007 1 383 . 85 MET HB3 H 1.380 0.007 1 384 . 85 MET HG2 H 1.902 0.007 1 385 . 85 MET HG3 H 1.781 0.007 1 386 . 86 ASP H H 7.728 0.007 1 387 . 86 ASP HA H 4.214 0.007 1 388 . 86 ASP HB2 H 2.947 0.007 1 389 . 86 ASP HB3 H 2.454 0.007 1 390 . 87 PHE HB2 H 2.713 0.007 1 391 . 87 PHE HB3 H 2.435 0.007 1 392 . 87 PHE HD1 H 6.684 0.007 1 393 . 87 PHE HD2 H 6.684 0.007 1 394 . 87 PHE HE1 H 6.844 0.007 1 395 . 87 PHE HE2 H 6.844 0.007 1 396 . 87 PHE HZ H 7.212 0.007 1 397 . 88 LYS HB2 H 1.263 0.007 1 398 . 88 LYS HB3 H 0.799 0.007 1 399 . 88 LYS HG2 H 0.873 0.007 1 400 . 88 LYS HG3 H 0.438 0.007 1 401 . 88 LYS HD2 H 0.332 0.007 1 402 . 88 LYS HD3 H 0.332 0.007 1 403 . 88 LYS HE2 H 2.349 0.007 1 404 . 88 LYS HE3 H 2.097 0.007 1 405 . 89 GLU HB2 H 1.945 0.007 1 406 . 89 GLU HB3 H 2.152 0.007 1 407 . 89 GLU HG2 H 2.292 0.007 1 408 . 89 GLU HG3 H 2.292 0.007 1 409 . 90 LEU HB2 H 2.102 0.007 1 410 . 90 LEU HB3 H 2.102 0.007 1 411 . 90 LEU HG H 1.936 0.007 1 412 . 90 LEU HD1 H 1.318 0.007 1 413 . 90 LEU HD2 H 1.000 0.007 1 414 . 91 GLN HB2 H 1.810 0.007 1 415 . 91 GLN HB3 H 1.810 0.007 1 416 . 91 GLN HG2 H 2.434 0.007 1 417 . 91 GLN HG3 H 2.163 0.007 1 418 . 91 GLN HE21 H 7.771 0.007 1 419 . 91 GLN HE22 H 6.369 0.007 1 420 . 92 GLU HB2 H 2.154 0.007 1 421 . 92 GLU HB3 H 2.030 0.007 1 422 . 92 GLU HG2 H 2.277 0.007 1 423 . 92 GLU HG3 H 2.277 0.007 1 424 . 93 PHE HA H 5.173 0.007 1 425 . 93 PHE HB2 H 2.810 0.007 1 426 . 93 PHE HB3 H 3.465 0.007 1 427 . 93 PHE HD1 H 6.519 0.007 1 428 . 93 PHE HD2 H 6.519 0.007 1 429 . 93 PHE HE1 H 6.075 0.007 1 430 . 93 PHE HE2 H 6.075 0.007 1 431 . 93 PHE HZ H 6.291 0.007 1 432 . 94 LYS HA H 5.288 0.007 1 433 . 94 LYS HB2 H 1.909 0.007 1 434 . 94 LYS HB3 H 1.909 0.007 1 435 . 94 LYS HG2 H 1.450 0.007 1 436 . 94 LYS HG3 H 1.450 0.007 1 437 . 94 LYS HD2 H 1.692 0.007 1 438 . 94 LYS HD3 H 1.692 0.007 1 439 . 94 LYS HE2 H 2.291 0.007 1 440 . 94 LYS HE3 H 2.291 0.007 1 441 . 95 PRO HB2 H 1.977 0.007 1 442 . 95 PRO HB3 H 1.977 0.007 1 443 . 95 PRO HG2 H 1.859 0.007 1 444 . 95 PRO HG3 H 1.699 0.007 1 445 . 95 PRO HD2 H 3.959 0.007 1 446 . 95 PRO HD3 H 3.800 0.007 1 447 . 96 VAL HA H 3.923 0.007 1 448 . 96 VAL HB H 1.796 0.007 1 449 . 96 VAL HG1 H 0.826 0.007 2 450 . 96 VAL HG2 H 0.783 0.007 2 451 . 97 ASP HA H 4.591 0.007 1 452 . 97 ASP HB2 H 2.715 0.007 1 453 . 97 ASP HB3 H 2.577 0.007 1 454 . 98 ALA HA H 4.334 0.007 1 455 . 98 ALA HB H 1.404 0.007 1 456 . 99 SER HA H 4.380 0.007 1 457 . 99 SER HB2 H 3.882 0.007 1 458 . 99 SER HB3 H 3.882 0.007 1 459 . 100 ALA HA H 4.365 0.007 1 460 . 100 ALA HB H 1.405 0.007 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ORYZACYSTATIN-I _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 . 8 VAL H H 8.306 0.021 1 2 . 8 VAL HA H 4.079 0.014 1 3 . 8 VAL HG1 H 0.964 0.014 1 4 . 8 VAL HG2 H 0.964 0.014 1 5 . 8 VAL HB H 1.649 0.014 1 6 . 8 VAL N N 120.396 0.139 1 7 . 9 LEU H H 8.437 0.021 1 8 . 9 LEU HA H 4.423 0.014 1 9 . 9 LEU HB2 H 1.662 0.014 1 10 . 9 LEU HB3 H 1.662 0.014 1 11 . 9 LEU HD1 H 0.936 0.014 1 12 . 9 LEU HD2 H 0.936 0.014 1 13 . 9 LEU N N 126.603 0.139 1 14 . 10 GLY H H 8.470 0.021 1 15 . 10 GLY HA3 H 3.995 0.014 1 16 . 10 GLY HA2 H 3.995 0.014 1 17 . 10 GLY N N 109.780 0.139 1 18 . 11 GLY H H 8.303 0.021 1 19 . 11 GLY HA2 H 4.057 0.014 1 20 . 11 GLY HA3 H 3.945 0.014 1 21 . 11 GLY N N 108.334 0.139 1 22 . 12 VAL H H 8.045 0.021 1 23 . 12 VAL HA H 4.210 0.014 1 24 . 12 VAL HG1 H 0.870 0.014 1 25 . 12 VAL HG2 H 0.870 0.014 1 26 . 12 VAL HB H 2.043 0.014 1 27 . 12 VAL N N 118.599 0.139 1 28 . 13 GLU H H 8.646 0.021 1 29 . 13 GLU HA H 4.707 0.014 1 30 . 13 GLU HG2 H 2.331 0.014 1 31 . 13 GLU HG3 H 2.331 0.014 1 32 . 13 GLU HB2 H 2.064 0.014 1 33 . 13 GLU HB3 H 1.938 0.014 1 34 . 13 GLU N N 126.144 0.139 1 35 . 14 PRO HA H 4.588 0.014 1 36 . 14 PRO HB2 H 2.323 0.014 1 37 . 14 PRO HB3 H 2.323 0.014 1 38 . 14 PRO HG2 H 1.987 0.014 1 39 . 14 PRO HG3 H 1.987 0.014 1 40 . 15 VAL H H 8.292 0.021 1 41 . 15 VAL HA H 4.266 0.014 1 42 . 15 VAL HG1 H 1.010 0.014 1 43 . 15 VAL HG2 H 1.010 0.014 1 44 . 15 VAL HB H 2.139 0.014 1 45 . 15 VAL N N 119.606 0.139 1 46 . 16 GLY H H 8.674 0.021 1 47 . 16 GLY HA2 H 4.100 0.014 1 48 . 16 GLY HA3 H 3.978 0.014 1 49 . 16 GLY N N 111.898 0.139 1 50 . 17 ASN H H 8.358 0.021 1 51 . 17 ASN HA H 4.786 0.014 1 52 . 17 ASN HB2 H 2.913 0.014 1 53 . 17 ASN HB3 H 2.913 0.014 1 54 . 17 ASN HD21 H 7.730 0.021 1 55 . 17 ASN HD22 H 7.000 0.021 1 56 . 17 ASN N N 118.448 0.139 1 57 . 17 ASN ND2 N 112.060 0.139 1 58 . 18 GLU H H 9.232 0.021 1 59 . 18 GLU HA H 4.097 0.014 1 60 . 18 GLU HB2 H 2.008 0.014 1 61 . 18 GLU HB3 H 2.008 0.014 1 62 . 18 GLU HG2 H 2.345 0.014 1 63 . 18 GLU HG3 H 2.251 0.014 1 64 . 18 GLU N N 120.800 0.139 1 65 . 19 ASN H H 8.252 0.021 1 66 . 19 ASN HA H 4.775 0.014 1 67 . 19 ASN HB2 H 2.882 0.014 1 68 . 19 ASN HB3 H 2.767 0.014 1 69 . 19 ASN HD21 H 7.679 0.021 1 70 . 19 ASN HD22 H 6.991 0.021 1 71 . 19 ASN N N 116.805 0.139 1 72 . 19 ASN ND2 N 113.252 0.139 1 73 . 20 ASP H H 7.942 0.021 1 74 . 20 ASP HA H 4.497 0.014 1 75 . 20 ASP HB2 H 2.883 0.014 1 76 . 20 ASP HB3 H 2.784 0.014 1 77 . 20 ASP N N 121.314 0.139 1 78 . 21 LEU H H 8.498 0.021 1 79 . 21 LEU HA H 4.000 0.014 1 80 . 21 LEU HD1 H 0.939 0.014 1 81 . 21 LEU HD2 H 0.939 0.014 1 82 . 21 LEU HB2 H 1.651 0.014 4 83 . 21 LEU HB3 H 1.798 0.014 1 84 . 21 LEU HG H 1.651 0.014 4 85 . 21 LEU N N 124.400 0.139 1 86 . 22 HIS H H 8.475 0.021 1 87 . 22 HIS HA H 4.490 0.014 1 88 . 22 HIS HB2 H 3.307 0.014 1 89 . 22 HIS HB3 H 3.396 0.014 1 90 . 22 HIS HD2 H 7.154 0.014 1 91 . 22 HIS HE1 H 8.476 0.014 1 92 . 22 HIS N N 117.494 0.139 1 93 . 23 LEU H H 7.610 0.021 1 94 . 23 LEU HA H 3.675 0.014 1 95 . 23 LEU HD1 H 1.132 0.014 2 96 . 23 LEU HD2 H 0.760 0.014 2 97 . 23 LEU HB2 H 1.985 0.014 1 98 . 23 LEU HB3 H 1.226 0.014 1 99 . 23 LEU HG H 1.871 0.014 1 100 . 23 LEU N N 117.202 0.139 1 101 . 24 VAL H H 7.735 0.021 1 102 . 24 VAL HA H 3.238 0.014 1 103 . 24 VAL HG1 H 0.881 0.014 2 104 . 24 VAL HG2 H 1.073 0.014 2 105 . 24 VAL HB H 2.019 0.014 1 106 . 24 VAL N N 118.482 0.139 1 107 . 25 ASP H H 7.861 0.021 1 108 . 25 ASP HA H 4.201 0.014 1 109 . 25 ASP HB2 H 2.515 0.014 1 110 . 25 ASP HB3 H 2.788 0.014 1 111 . 25 ASP N N 118.843 0.139 1 112 . 26 LEU H H 7.772 0.021 1 113 . 26 LEU HA H 3.991 0.014 1 114 . 26 LEU HB2 H 1.913 0.014 1 115 . 26 LEU HB3 H 1.913 0.014 1 116 . 26 LEU HD1 H 0.464 0.014 2 117 . 26 LEU HD2 H 0.358 0.014 2 118 . 26 LEU HG H 1.161 0.014 1 119 . 26 LEU N N 121.031 0.139 1 120 . 27 ALA H H 7.937 0.021 1 121 . 27 ALA HA H 3.657 0.014 1 122 . 27 ALA HB H 0.983 0.014 1 123 . 27 ALA N N 124.193 0.139 1 124 . 28 ARG H H 8.229 0.021 1 125 . 28 ARG HA H 3.410 0.014 1 126 . 28 ARG HD2 H 2.926 0.014 1 127 . 28 ARG HD3 H 2.926 0.014 1 128 . 28 ARG HB2 H 1.480 0.014 1 129 . 28 ARG HB3 H 1.563 0.014 1 130 . 28 ARG HG2 H 0.868 0.014 1 131 . 28 ARG HG3 H 0.565 0.014 1 132 . 28 ARG HE H 6.759 0.014 1 133 . 28 ARG N N 117.788 0.139 1 134 . 28 ARG NE N 119.234 0.139 1 135 . 29 PHE H H 8.008 0.021 1 136 . 29 PHE HA H 4.252 0.014 1 137 . 29 PHE HD1 H 7.238 0.014 1 138 . 29 PHE HD2 H 7.238 0.014 1 139 . 29 PHE HE1 H 7.049 0.014 1 140 . 29 PHE HE2 H 7.049 0.014 1 141 . 29 PHE HB2 H 3.217 0.014 1 142 . 29 PHE HB3 H 3.460 0.014 1 143 . 29 PHE N N 121.574 0.139 1 144 . 30 ALA H H 8.103 0.021 1 145 . 30 ALA HA H 3.556 0.014 1 146 . 30 ALA HB H 1.622 0.014 1 147 . 30 ALA N N 121.410 0.139 1 148 . 31 VAL H H 7.371 0.021 1 149 . 31 VAL HA H 3.075 0.014 1 150 . 31 VAL HG1 H 0.790 0.014 2 151 . 31 VAL HG2 H 1.254 0.014 2 152 . 31 VAL HB H 2.248 0.014 1 153 . 31 VAL N N 114.486 0.139 1 154 . 32 THR H H 8.241 0.021 1 155 . 32 THR HA H 3.803 0.014 1 156 . 32 THR HG2 H 1.238 0.014 1 157 . 32 THR HB H 4.184 0.014 1 158 . 32 THR N N 115.322 0.139 1 159 . 33 GLU H H 8.732 0.021 1 160 . 33 GLU HA H 3.817 0.014 1 161 . 33 GLU HB2 H 1.495 0.014 1 162 . 33 GLU HB3 H 1.495 0.014 1 163 . 33 GLU HG2 H 1.602 0.014 1 164 . 33 GLU HG3 H 1.602 0.014 1 165 . 33 GLU N N 122.267 0.139 1 166 . 34 HIS H H 7.927 0.021 1 167 . 34 HIS HA H 3.800 0.014 1 168 . 34 HIS HB2 H 1.796 0.014 1 169 . 34 HIS HB3 H 2.171 0.014 1 170 . 34 HIS HD2 H 6.291 0.014 1 171 . 34 HIS HE1 H 8.000 0.014 1 172 . 34 HIS N N 120.392 0.139 1 173 . 35 ASN H H 8.273 0.021 1 174 . 35 ASN HA H 4.274 0.014 1 175 . 35 ASN HB2 H 2.850 0.014 1 176 . 35 ASN HB3 H 2.850 0.014 1 177 . 35 ASN HD21 H 8.075 0.021 1 178 . 35 ASN HD22 H 7.472 0.021 1 179 . 35 ASN N N 116.377 0.139 1 180 . 35 ASN ND2 N 111.026 0.139 1 181 . 36 LYS H H 7.508 0.021 1 182 . 36 LYS HA H 4.021 0.014 1 183 . 36 LYS HB2 H 1.857 0.014 1 184 . 36 LYS HB3 H 1.857 0.014 1 185 . 36 LYS HG2 H 1.391 0.014 1 186 . 36 LYS HG3 H 1.391 0.014 1 187 . 36 LYS HD2 H 1.606 0.014 1 188 . 36 LYS HD3 H 1.606 0.014 1 189 . 36 LYS N N 117.797 0.139 1 190 . 37 LYS H H 7.498 0.021 1 191 . 37 LYS HA H 4.099 0.014 1 192 . 37 LYS HB2 H 1.776 0.014 1 193 . 37 LYS HB3 H 1.776 0.014 1 194 . 37 LYS HG2 H 1.412 0.014 1 195 . 37 LYS HG3 H 1.412 0.014 1 196 . 37 LYS HD2 H 1.521 0.014 1 197 . 37 LYS HD3 H 1.521 0.014 1 198 . 37 LYS N N 118.006 0.139 1 199 . 38 ALA H H 8.339 0.021 1 200 . 38 ALA HA H 4.280 0.014 1 201 . 38 ALA HB H 0.920 0.014 1 202 . 38 ALA N N 119.379 0.139 1 203 . 39 ASN H H 7.866 0.021 1 204 . 39 ASN HA H 4.485 0.014 1 205 . 39 ASN HB2 H 3.069 0.014 1 206 . 39 ASN HB3 H 2.772 0.014 1 207 . 39 ASN HD21 H 7.519 0.021 1 208 . 39 ASN HD22 H 6.810 0.021 1 209 . 39 ASN N N 116.626 0.139 1 210 . 39 ASN ND2 N 111.912 0.139 1 211 . 40 SER H H 7.762 0.021 1 212 . 40 SER HA H 4.646 0.014 1 213 . 40 SER HB2 H 3.625 0.014 1 214 . 40 SER HB3 H 3.980 0.014 1 215 . 40 SER N N 111.110 0.139 1 216 . 41 LEU H H 8.572 0.021 1 217 . 41 LEU HA H 4.537 0.014 1 218 . 41 LEU HB2 H 1.424 0.014 1 219 . 41 LEU HB3 H 1.424 0.014 1 220 . 41 LEU HD1 H 0.817 0.014 2 221 . 41 LEU HD2 H 0.619 0.014 2 222 . 41 LEU HG H 1.763 0.014 1 223 . 41 LEU N N 122.114 0.139 1 224 . 42 LEU H H 8.306 0.021 1 225 . 42 LEU HA H 4.529 0.014 1 226 . 42 LEU HB2 H 1.838 0.014 1 227 . 42 LEU HB3 H 1.838 0.014 1 228 . 42 LEU HD1 H 1.154 0.014 1 229 . 42 LEU HD2 H 1.154 0.014 1 230 . 42 LEU HG H 1.713 0.014 1 231 . 42 LEU N N 120.227 0.139 1 232 . 43 GLU H H 8.558 0.021 1 233 . 43 GLU HA H 4.761 0.014 1 234 . 43 GLU HB2 H 2.110 0.014 1 235 . 43 GLU HB3 H 1.962 0.014 1 236 . 43 GLU HG2 H 2.315 0.014 1 237 . 43 GLU HG3 H 2.221 0.014 1 238 . 43 GLU N N 119.723 0.139 1 239 . 44 PHE H H 9.348 0.021 1 240 . 44 PHE HA H 3.886 0.014 1 241 . 44 PHE HB2 H 3.005 0.014 1 242 . 44 PHE HB3 H 3.005 0.014 1 243 . 44 PHE HD1 H 6.960 0.014 1 244 . 44 PHE HD2 H 6.960 0.014 1 245 . 44 PHE HE1 H 7.019 0.014 1 246 . 44 PHE HE2 H 7.019 0.014 1 247 . 44 PHE HZ H 7.206 0.014 1 248 . 44 PHE N N 125.359 0.139 1 249 . 45 GLU H H 7.907 0.021 1 250 . 45 GLU HA H 4.523 0.014 1 251 . 45 GLU HB2 H 1.685 0.014 1 252 . 45 GLU HB3 H 1.586 0.014 1 253 . 45 GLU HG2 H 2.121 0.014 1 254 . 45 GLU HG3 H 1.894 0.014 1 255 . 45 GLU N N 126.931 0.139 1 256 . 46 LYS H H 7.372 0.021 1 257 . 46 LYS HA H 4.162 0.014 1 258 . 46 LYS HB2 H 1.139 0.014 1 259 . 46 LYS HB3 H 1.139 0.014 1 260 . 46 LYS HD2 H 1.687 0.014 1 261 . 46 LYS HD3 H 1.687 0.014 1 262 . 46 LYS HG2 H 1.587 0.014 1 263 . 46 LYS HG3 H 1.587 0.014 1 264 . 46 LYS N N 113.666 0.139 1 265 . 47 LEU H H 9.198 0.021 1 266 . 47 LEU HA H 4.577 0.014 1 267 . 47 LEU HB2 H 2.149 0.014 1 268 . 47 LEU HB3 H 2.149 0.014 1 269 . 47 LEU HD1 H 0.889 0.014 2 270 . 47 LEU HD2 H 0.672 0.014 2 271 . 47 LEU HG H 1.184 0.014 1 272 . 47 LEU N N 125.609 0.139 1 273 . 48 VAL H H 8.788 0.021 1 274 . 48 VAL HA H 3.932 0.014 1 275 . 48 VAL HG1 H 0.884 0.014 1 276 . 48 VAL HG2 H 0.884 0.014 1 277 . 48 VAL HB H 1.843 0.014 1 278 . 48 VAL N N 127.207 0.139 1 279 . 49 SER H H 7.791 0.021 1 280 . 49 SER HA H 4.858 0.014 1 281 . 49 SER HB2 H 3.855 0.014 1 282 . 49 SER HB3 H 3.942 0.014 1 283 . 49 SER N N 110.149 0.139 1 284 . 50 VAL H H 8.833 0.021 1 285 . 50 VAL HA H 5.292 0.014 1 286 . 50 VAL HG1 H 1.181 0.014 1 287 . 50 VAL HG2 H 1.181 0.014 1 288 . 50 VAL HB H 2.283 0.014 1 289 . 50 VAL N N 120.516 0.139 1 290 . 51 LYS H H 8.803 0.021 1 291 . 51 LYS HA H 4.916 0.014 1 292 . 51 LYS HG2 H 1.455 0.014 1 293 . 51 LYS HG3 H 1.455 0.014 1 294 . 51 LYS HD2 H 1.519 0.014 1 295 . 51 LYS HD3 H 1.519 0.014 1 296 . 51 LYS HB2 H 1.739 0.014 1 297 . 51 LYS HB3 H 1.915 0.014 1 298 . 51 LYS N N 126.403 0.139 1 299 . 52 GLN H H 9.026 0.021 1 300 . 52 GLN HA H 5.600 0.014 1 301 . 52 GLN HB2 H 1.709 0.014 1 302 . 52 GLN HB3 H 1.921 0.014 1 303 . 52 GLN HG2 H 2.208 0.014 1 304 . 52 GLN HG3 H 2.113 0.014 1 305 . 52 GLN HE21 H 7.280 0.021 1 306 . 52 GLN HE22 H 6.908 0.021 1 307 . 52 GLN N N 119.088 0.139 1 308 . 52 GLN NE2 N 109.882 0.139 1 309 . 53 GLN H H 9.086 0.021 1 310 . 53 GLN HA H 4.720 0.014 1 311 . 53 GLN HG2 H 2.296 0.014 1 312 . 53 GLN HG3 H 2.296 0.014 1 313 . 53 GLN HB2 H 1.973 0.014 1 314 . 53 GLN HB3 H 2.131 0.014 1 315 . 53 GLN HE21 H 7.466 0.021 1 316 . 53 GLN HE22 H 6.834 0.021 1 317 . 53 GLN N N 121.439 0.139 1 318 . 53 GLN NE2 N 111.297 0.139 1 319 . 54 VAL H H 8.925 0.021 1 320 . 54 VAL HA H 4.313 0.014 1 321 . 54 VAL HG1 H 1.051 0.014 1 322 . 54 VAL HG2 H 1.051 0.014 1 323 . 54 VAL HB H 2.120 0.014 1 324 . 54 VAL N N 126.585 0.139 1 325 . 55 VAL H H 8.337 0.021 1 326 . 55 VAL HA H 4.433 0.014 1 327 . 55 VAL HG1 H 0.832 0.014 2 328 . 55 VAL HG2 H 0.737 0.014 2 329 . 55 VAL HB H 2.227 0.014 1 330 . 55 VAL N N 128.322 0.139 1 331 . 56 ALA H H 8.076 0.021 1 332 . 56 ALA HA H 4.775 0.014 1 333 . 56 ALA HB H 1.644 0.014 1 334 . 56 ALA N N 128.473 0.139 1 335 . 57 GLY H H 8.083 0.021 1 336 . 57 GLY HA2 H 4.925 0.014 1 337 . 57 GLY HA3 H 4.175 0.014 1 338 . 57 GLY N N 108.327 0.139 1 339 . 58 THR H H 8.998 0.021 1 340 . 58 THR HA H 4.916 0.014 1 341 . 58 THR HG2 H 0.452 0.014 1 342 . 58 THR HB H 3.796 0.014 1 343 . 58 THR N N 117.113 0.139 1 344 . 59 LEU H H 9.004 0.021 1 345 . 59 LEU HA H 5.030 0.014 1 346 . 59 LEU HD1 H 0.614 0.014 1 347 . 59 LEU HD2 H 0.614 0.014 1 348 . 59 LEU HB2 H 1.325 0.014 1 349 . 59 LEU HB3 H 1.440 0.014 1 350 . 59 LEU HG H 1.180 0.014 1 351 . 59 LEU N N 128.273 0.139 1 352 . 60 TYR H H 9.318 0.021 1 353 . 60 TYR HA H 4.786 0.014 1 354 . 60 TYR HD1 H 6.804 0.014 1 355 . 60 TYR HD2 H 6.804 0.014 1 356 . 60 TYR HE1 H 6.804 0.014 1 357 . 60 TYR HE2 H 6.804 0.014 1 358 . 60 TYR HB2 H 2.150 0.014 1 359 . 60 TYR HB3 H 1.674 0.014 1 360 . 60 TYR N N 122.701 0.139 1 361 . 61 TYR H H 8.975 0.021 1 362 . 61 TYR HA H 5.096 0.014 1 363 . 61 TYR HB2 H 2.870 0.014 1 364 . 61 TYR HB3 H 2.870 0.014 1 365 . 61 TYR HD1 H 6.994 0.014 1 366 . 61 TYR HD2 H 6.994 0.014 1 367 . 61 TYR HE1 H 6.662 0.014 1 368 . 61 TYR HE2 H 6.662 0.014 1 369 . 61 TYR N N 119.877 0.139 1 370 . 62 PHE H H 9.577 0.021 1 371 . 62 PHE HA H 5.812 0.014 1 372 . 62 PHE HD1 H 7.257 0.014 1 373 . 62 PHE HD2 H 7.257 0.014 1 374 . 62 PHE HE1 H 7.010 0.014 1 375 . 62 PHE HE2 H 7.010 0.014 1 376 . 62 PHE HB2 H 2.969 0.014 1 377 . 62 PHE HB3 H 3.163 0.014 1 378 . 62 PHE HZ H 6.714 0.014 1 379 . 62 PHE N N 123.204 0.139 1 380 . 63 THR H H 8.861 0.021 1 381 . 63 THR HA H 5.156 0.014 1 382 . 63 THR HG2 H 1.135 0.014 1 383 . 63 THR HB H 4.138 0.014 1 384 . 63 THR N N 119.062 0.139 1 385 . 64 ILE H H 9.821 0.021 1 386 . 64 ILE HA H 4.596 0.014 1 387 . 64 ILE HG12 H 1.130 0.014 1 388 . 64 ILE HG13 H 1.130 0.014 1 389 . 64 ILE HG2 H 0.939 0.014 1 390 . 64 ILE HD1 H 0.853 0.014 1 391 . 64 ILE HB H 1.554 0.014 1 392 . 64 ILE N N 127.771 0.139 1 393 . 65 GLU H H 9.294 0.021 1 394 . 65 GLU HA H 5.159 0.014 1 395 . 65 GLU HG2 H 1.681 0.014 1 396 . 65 GLU HG3 H 1.681 0.014 1 397 . 65 GLU HB2 H 1.878 0.014 1 398 . 65 GLU HB3 H 1.975 0.014 1 399 . 65 GLU N N 126.888 0.139 1 400 . 66 VAL H H 9.290 0.021 1 401 . 66 VAL HA H 5.158 0.014 1 402 . 66 VAL HG1 H 0.869 0.014 2 403 . 66 VAL HG2 H 0.975 0.014 2 404 . 66 VAL HB H 2.121 0.014 1 405 . 66 VAL N N 120.411 0.139 1 406 . 67 LYS H H 9.181 0.021 1 407 . 67 LYS HA H 5.028 0.014 1 408 . 67 LYS HG2 H 1.296 0.014 1 409 . 67 LYS HG3 H 1.296 0.014 1 410 . 67 LYS HD2 H 1.606 0.014 1 411 . 67 LYS HD3 H 1.606 0.014 1 412 . 67 LYS HB2 H 1.830 0.014 1 413 . 67 LYS HB3 H 1.708 0.014 1 414 . 67 LYS N N 120.201 0.139 1 415 . 68 GLU H H 8.882 0.021 1 416 . 68 GLU HA H 4.564 0.014 1 417 . 68 GLU HG2 H 1.797 0.014 1 418 . 68 GLU HG3 H 1.797 0.014 1 419 . 68 GLU HB2 H 2.071 0.014 1 420 . 68 GLU HB3 H 1.992 0.014 1 421 . 68 GLU N N 128.092 0.139 1 422 . 69 GLY H H 9.113 0.021 1 423 . 69 GLY HA2 H 4.034 0.014 1 424 . 69 GLY HA3 H 3.671 0.014 1 425 . 69 GLY N N 117.932 0.139 1 426 . 70 ASP H H 8.750 0.021 1 427 . 70 ASP HA H 4.678 0.014 1 428 . 70 ASP HB2 H 2.663 0.014 1 429 . 70 ASP HB3 H 2.789 0.014 1 430 . 70 ASP N N 125.022 0.139 1 431 . 71 ALA H H 7.825 0.021 1 432 . 71 ALA HA H 4.674 0.014 1 433 . 71 ALA HB H 1.489 0.014 1 434 . 71 ALA N N 122.703 0.139 1 435 . 72 LYS H H 8.348 0.021 1 436 . 72 LYS HA H 5.316 0.014 1 437 . 72 LYS HB2 H 1.708 0.014 1 438 . 72 LYS HB3 H 1.708 0.014 1 439 . 72 LYS HG2 H 1.221 0.014 1 440 . 72 LYS HG3 H 1.221 0.014 1 441 . 72 LYS HD2 H 1.627 0.014 1 442 . 72 LYS HD3 H 1.627 0.014 1 443 . 72 LYS N N 120.022 0.139 1 444 . 73 LYS H H 9.005 0.021 1 445 . 73 LYS HA H 4.735 0.014 1 446 . 73 LYS HB2 H 1.888 0.014 1 447 . 73 LYS HB3 H 1.888 0.014 1 448 . 73 LYS HD2 H 1.656 0.014 1 449 . 73 LYS HD3 H 1.656 0.014 1 450 . 73 LYS HG2 H 1.494 0.014 1 451 . 73 LYS HG3 H 1.321 0.014 1 452 . 73 LYS N N 122.687 0.139 1 453 . 74 LEU H H 8.306 0.021 1 454 . 74 LEU HA H 5.433 0.014 1 455 . 74 LEU HB2 H 1.838 0.014 1 456 . 74 LEU HB3 H 1.838 0.014 1 457 . 74 LEU HD1 H 1.148 0.014 1 458 . 74 LEU HD2 H 1.148 0.014 1 459 . 74 LEU HG H 1.642 0.014 1 460 . 74 LEU N N 120.355 0.139 1 461 . 75 TYR H H 9.289 0.021 1 462 . 75 TYR HA H 4.762 0.014 1 463 . 75 TYR HD1 H 6.452 0.014 1 464 . 75 TYR HD2 H 6.452 0.014 1 465 . 75 TYR HE1 H 6.615 0.014 1 466 . 75 TYR HE2 H 6.615 0.014 1 467 . 75 TYR HB2 H 2.017 0.014 1 468 . 75 TYR HB3 H 1.642 0.014 1 469 . 75 TYR N N 122.478 0.139 1 470 . 76 GLU H H 9.423 0.021 1 471 . 76 GLU HA H 5.446 0.014 1 472 . 76 GLU HG2 H 2.094 0.014 1 473 . 76 GLU HG3 H 2.094 0.014 1 474 . 76 GLU HB2 H 1.815 0.014 1 475 . 76 GLU HB3 H 1.921 0.014 1 476 . 76 GLU N N 119.684 0.139 1 477 . 77 ALA H H 9.305 0.021 1 478 . 77 ALA HA H 5.504 0.014 1 479 . 77 ALA HB H 1.512 0.014 1 480 . 77 ALA N N 125.441 0.139 1 481 . 78 LYS H H 8.592 0.021 1 482 . 78 LYS HA H 5.548 0.014 1 483 . 78 LYS HB2 H 1.518 0.014 1 484 . 78 LYS HB3 H 1.518 0.014 1 485 . 78 LYS HG2 H 0.963 0.014 1 486 . 78 LYS HG3 H 0.903 0.014 1 487 . 78 LYS HD2 H 1.652 0.014 2 488 . 78 LYS HD3 H 1.635 0.014 2 489 . 78 LYS N N 123.005 0.139 1 490 . 79 VAL H H 9.149 0.021 1 491 . 79 VAL HA H 5.101 0.014 1 492 . 79 VAL HG1 H 1.070 0.014 2 493 . 79 VAL HG2 H 1.248 0.014 2 494 . 79 VAL HB H 2.033 0.014 1 495 . 79 VAL N N 126.674 0.139 1 496 . 80 TRP H H 9.227 0.021 1 497 . 80 TRP HA H 5.845 0.014 1 498 . 80 TRP HZ3 H 7.236 0.014 1 499 . 80 TRP HB2 H 2.919 0.014 1 500 . 80 TRP HB3 H 3.574 0.014 1 501 . 80 TRP HD1 H 7.174 0.014 1 502 . 80 TRP HE1 H 10.402 0.014 1 503 . 80 TRP HE3 H 7.802 0.014 1 504 . 80 TRP HH2 H 7.208 0.014 1 505 . 80 TRP HZ2 H 7.579 0.014 1 506 . 80 TRP N N 129.507 0.139 1 507 . 80 TRP NE1 N 128.257 0.139 1 508 . 81 GLU H H 9.558 0.021 1 509 . 81 GLU HA H 5.093 0.014 1 510 . 81 GLU HB2 H 2.424 0.014 1 511 . 81 GLU HB3 H 2.424 0.014 1 512 . 81 GLU HG2 H 1.816 0.014 1 513 . 81 GLU HG3 H 1.816 0.014 1 514 . 81 GLU N N 127.242 0.139 1 515 . 82 LYS H H 8.167 0.021 1 516 . 82 LYS HA H 4.354 0.014 1 517 . 82 LYS HG2 H -0.365 0.014 1 518 . 82 LYS HG3 H -0.365 0.014 1 519 . 82 LYS HD2 H 0.280 0.014 1 520 . 82 LYS HE2 H 1.090 0.014 1 521 . 82 LYS HD3 H 0.280 0.014 1 522 . 82 LYS HE3 H 1.090 0.014 1 523 . 82 LYS HB2 H 0.996 0.014 1 524 . 82 LYS HB3 H 1.090 0.014 1 525 . 82 LYS N N 122.403 0.139 1 526 . 83 PRO HA H 4.355 0.014 1 527 . 83 PRO HG2 H 2.057 0.014 1 528 . 83 PRO HG3 H 2.057 0.014 1 529 . 83 PRO HB2 H 2.329 0.014 1 530 . 83 PRO HB3 H 2.177 0.014 1 531 . 83 PRO HD2 H 4.028 0.014 1 532 . 83 PRO HD3 H 3.662 0.014 1 533 . 84 TRP H H 7.023 0.021 1 534 . 84 TRP HA H 4.643 0.014 1 535 . 84 TRP HB2 H 3.410 0.014 1 536 . 84 TRP HB3 H 3.410 0.014 1 537 . 84 TRP HZ3 H 7.352 0.014 1 538 . 84 TRP HD1 H 7.156 0.014 1 539 . 84 TRP HE1 H 10.519 0.014 1 540 . 84 TRP HE3 H 7.838 0.014 1 541 . 84 TRP HH2 H 7.184 0.014 1 542 . 84 TRP HZ2 H 7.525 0.014 1 543 . 84 TRP N N 114.394 0.139 1 544 . 84 TRP NE1 N 131.829 0.139 1 545 . 85 MET H H 6.728 0.021 1 546 . 85 MET HA H 4.723 0.014 1 547 . 85 MET HB2 H 1.357 0.014 1 548 . 85 MET HB3 H 1.357 0.014 1 549 . 85 MET HG2 H 1.885 0.014 1 550 . 85 MET HG3 H 1.778 0.014 1 551 . 85 MET N N 116.503 0.139 1 552 . 86 ASP H H 7.720 0.021 1 553 . 86 ASP HA H 4.200 0.014 1 554 . 86 ASP HB2 H 2.939 0.014 1 555 . 86 ASP HB3 H 2.444 0.014 1 556 . 86 ASP N N 118.262 0.139 1 557 . 87 PHE H H 6.826 0.021 1 558 . 87 PHE HA H 4.744 0.014 1 559 . 87 PHE HD1 H 6.684 0.014 1 560 . 87 PHE HD2 H 6.684 0.014 1 561 . 87 PHE HE1 H 6.844 0.014 1 562 . 87 PHE HE2 H 6.844 0.014 1 563 . 87 PHE HB2 H 2.699 0.014 1 564 . 87 PHE HB3 H 2.424 0.014 1 565 . 87 PHE HZ H 7.212 0.014 1 566 . 87 PHE N N 116.379 0.139 1 567 . 88 LYS H H 7.615 0.021 1 568 . 88 LYS HA H 4.908 0.014 1 569 . 88 LYS HD2 H 0.316 0.014 1 570 . 88 LYS HD3 H 0.316 0.014 1 571 . 88 LYS HB2 H 1.267 0.014 1 572 . 88 LYS HB3 H 0.816 0.014 1 573 . 88 LYS HG2 H 0.888 0.014 1 574 . 88 LYS HG3 H 0.438 0.014 1 575 . 88 LYS N N 125.803 0.139 1 576 . 89 GLU H H 8.773 0.021 1 577 . 89 GLU HA H 4.728 0.014 1 578 . 89 GLU HG2 H 2.269 0.014 1 579 . 89 GLU HG3 H 2.269 0.014 1 580 . 89 GLU HB2 H 1.935 0.014 1 581 . 89 GLU HB3 H 2.136 0.014 1 582 . 89 GLU N N 118.529 0.139 1 583 . 90 LEU H H 9.557 0.021 1 584 . 90 LEU HA H 4.823 0.014 1 585 . 90 LEU HB2 H 2.081 0.014 1 586 . 90 LEU HB3 H 2.081 0.014 1 587 . 90 LEU HD1 H 1.318 0.014 2 588 . 90 LEU HD2 H 1.000 0.014 2 589 . 90 LEU HG H 1.937 0.014 1 590 . 90 LEU N N 128.518 0.139 1 591 . 91 GLN H H 9.381 0.021 1 592 . 91 GLN HA H 4.667 0.014 1 593 . 91 GLN HB2 H 1.799 0.014 1 594 . 91 GLN HB3 H 1.799 0.014 1 595 . 91 GLN HG2 H 2.420 0.014 1 596 . 91 GLN HG3 H 2.188 0.014 1 597 . 91 GLN HE21 H 7.768 0.021 1 598 . 91 GLN HE22 H 6.360 0.021 1 599 . 91 GLN N N 126.088 0.139 1 600 . 91 GLN NE2 N 110.469 0.139 1 601 . 92 GLU H H 7.602 0.021 1 602 . 92 GLU HA H 4.650 0.014 1 603 . 92 GLU HG2 H 2.281 0.014 1 604 . 92 GLU HG3 H 2.281 0.014 1 605 . 92 GLU HB2 H 2.106 0.014 1 606 . 92 GLU HB3 H 2.006 0.014 1 607 . 92 GLU N N 115.942 0.139 1 608 . 93 PHE H H 8.992 0.021 1 609 . 93 PHE HA H 5.158 0.014 1 610 . 93 PHE HD1 H 6.519 0.014 1 611 . 93 PHE HD2 H 6.519 0.014 1 612 . 93 PHE HE1 H 6.075 0.014 1 613 . 93 PHE HE2 H 6.075 0.014 1 614 . 93 PHE HB2 H 2.801 0.014 1 615 . 93 PHE HB3 H 3.449 0.014 1 616 . 93 PHE HZ H 6.291 0.014 1 617 . 93 PHE N N 127.439 0.139 1 618 . 94 LYS H H 9.011 0.021 1 619 . 94 LYS HA H 5.271 0.014 1 620 . 94 LYS HB2 H 1.902 0.014 1 621 . 94 LYS HB3 H 1.902 0.014 1 622 . 94 LYS HG2 H 1.434 0.014 1 623 . 94 LYS HG3 H 1.434 0.014 1 624 . 94 LYS N N 125.817 0.139 1 625 . 95 PRO HA H 4.757 0.014 1 626 . 95 PRO HB2 H 1.971 0.014 1 627 . 95 PRO HB3 H 1.971 0.014 1 628 . 95 PRO HG2 H 1.863 0.014 1 629 . 95 PRO HG3 H 1.692 0.014 1 630 . 95 PRO HD2 H 3.946 0.014 1 631 . 95 PRO HD3 H 3.759 0.014 1 632 . 96 VAL H H 7.632 0.021 1 633 . 96 VAL HA H 3.908 0.014 1 634 . 96 VAL HG1 H 0.803 0.014 2 635 . 96 VAL HG2 H 0.776 0.014 2 636 . 96 VAL HB H 1.784 0.014 1 637 . 96 VAL N N 120.485 0.139 1 638 . 97 ASP H H 8.432 0.021 1 639 . 97 ASP HA H 4.581 0.014 1 640 . 97 ASP HB2 H 2.697 0.014 1 641 . 97 ASP HB3 H 2.565 0.014 1 642 . 97 ASP N N 124.312 0.139 1 643 . 98 ALA H H 8.369 0.021 1 644 . 98 ALA HA H 4.290 0.014 1 645 . 98 ALA HB H 1.394 0.014 1 646 . 98 ALA N N 125.537 0.139 1 647 . 99 SER H H 8.364 0.021 1 648 . 99 SER HA H 4.374 0.014 1 649 . 99 SER HB2 H 3.887 0.014 1 650 . 99 SER HB3 H 3.887 0.014 1 651 . 99 SER N N 114.595 0.139 1 652 . 100 ALA H H 8.125 0.021 1 653 . 100 ALA HA H 4.367 0.014 1 654 . 100 ALA HB H 1.396 0.014 1 655 . 100 ALA N N 124.992 0.139 1 stop_ save_