data_5529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure of G16A MNEI monellin supports a new model of interaction of sweet proteins with the T1R2-T1R3 receptor ; _BMRB_accession_number 5529 _BMRB_flat_file_name bmr5529.str _Entry_type original _Submission_date 2002-09-13 _Accession_date 2002-09-13 _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 Spadaccini R. . . 2 Trabucco F. . . 3 Saviano G. . . 4 Picone D. . . 5 Crescenzi O. . . 6 Tancredi T. . . 7 Temussi P. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 503 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-07 original author . stop_ _Original_release_date 2003-07-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Mechanism of Interaction of Sweet Proteins with the T1R2-T1R3 Receptor: Evidence from the Solution Structure of G16A-MNEI ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22593395 _PubMed_ID 12706725 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spadaccini R. . . 2 Trabucco F. . . 3 Saviano G. . . 4 Picone D. . . 5 Crescenzi O. . . 6 Tancredi T. . . 7 Temussi P. A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 328 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 683 _Page_last 692 _Year 2003 _Details . loop_ _Keyword '5 STRANDED BETA SHEET 1 HELIX' stop_ save_ ################################## # Molecular system description # ################################## save_system_monellin_A_B _Saveframe_category molecular_system _Mol_system_name 'Monellin chain B and Monellin chain A' _Abbreviation_common monellin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Monellin chains B and A' $monellin_A_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_monellin_A_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common monellin _Molecular_mass . _Mol_thiol_state 'all free' _Details ; ASN 50 GLU 51 GLY 52 are linkers ; ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGEWEIIDIGPFTQNLAKFA VDEENKIGQYGRLTFNKVIR PCMKKTIYENEGFREIKGYE YQLYVYASDKLFRADISEDY KTRGRKLLRFNGPVPPP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 GLU 4 TRP 5 GLU 6 ILE 7 ILE 8 ASP 9 ILE 10 GLY 11 PRO 12 PHE 13 THR 14 GLN 15 ASN 16 LEU 17 ALA 18 LYS 19 PHE 20 ALA 21 VAL 22 ASP 23 GLU 24 GLU 25 ASN 26 LYS 27 ILE 28 GLY 29 GLN 30 TYR 31 GLY 32 ARG 33 LEU 34 THR 35 PHE 36 ASN 37 LYS 38 VAL 39 ILE 40 ARG 41 PRO 42 CYS 43 MET 44 LYS 45 LYS 46 THR 47 ILE 48 TYR 49 GLU 50 ASN 51 GLU 52 GLY 53 PHE 54 ARG 55 GLU 56 ILE 57 LYS 58 GLY 59 TYR 60 GLU 61 TYR 62 GLN 63 LEU 64 TYR 65 VAL 66 TYR 67 ALA 68 SER 69 ASP 70 LYS 71 LEU 72 PHE 73 ARG 74 ALA 75 ASP 76 ILE 77 SER 78 GLU 79 ASP 80 TYR 81 LYS 82 THR 83 ARG 84 GLY 85 ARG 86 LYS 87 LEU 88 LEU 89 ARG 90 PHE 91 ASN 92 GLY 93 PRO 94 VAL 95 PRO 96 PRO 97 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 BMRB 4638 MNEI 98.97 96 98.96 98.96 1.77e-62 PDB 1FA3 "Solution Structure Of Mnei, A Sweet Protein" 98.97 96 98.96 98.96 1.77e-62 PDB 1IV7 "Crystal Structure Of Single Chain Monellin" 98.97 96 98.96 98.96 1.77e-62 PDB 1M9G "Solution Structure Of G16a-Mnei, A Structural Mutant Of Single Chain Monellin Mnei" 100.00 97 100.00 100.00 3.16e-64 PDB 2O9U "Monellin (Mnei) At 1.15 Resolution" 100.00 97 98.97 98.97 1.85e-63 PDB 3MON "Crystal Structures Of Two Intensely Sweet Proteins" 51.55 50 98.00 98.00 9.31e-27 PDB 3PXM "Reduced Sweetness Of A Monellin (Mnei) Mutant Results From Increased Protein Flexibility And Disruption Of A Distant Poly-(L-Pr" 100.00 97 97.94 97.94 6.42e-63 PDB 3PYJ "Reduced Sweetness Of A Monellin (Mnei) Mutant Results From Increased Protein Flexibility And Disruption Of A Distant Poly-(L-Pr" 100.00 97 100.00 100.00 3.16e-64 PDB 3Q2P "Reduced Sweetness Of A Monellin (mnei) Mutant Results From Increased Protein Flexibility And Disruption Of A Distant Poly-(l-pr" 100.00 97 98.97 98.97 1.13e-63 PDB 4MON "Orthorhombic Monellin" 51.55 50 98.00 98.00 9.31e-27 GB AFF58925 "monellin [synthetic construct]" 100.00 97 98.97 98.97 1.85e-63 PRF 761801B "monellin B" 51.55 50 98.00 98.00 9.31e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $monellin_A_B 'serendipity berry' 3457 Eukaryota Viridiplantae Dioscoreophyllum cumminsii 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 $monellin_A_B 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PET22B+ 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 $monellin_A_B 2 mM . 'pottasium phosphate buffer' 18.5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $monellin_A_B 2 mM [U-15N] 'pottasium phosphate buffer' 18.5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Task processing stop_ _Details Delaglio save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 4.0.3 loop_ _Task 'data analysis' stop_ _Details Johnsonn save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guentert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-separated_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _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 'ionic strength' 18.5 . mM pH 2.9 0.1 n/a pressure 1 . atm temperature 308 0.1 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_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation 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 'Monellin chains B and A' _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 GLY HA2 H 4.174 0.000 . 2 . 2 GLY HA3 H 4.319 0.000 . 3 . 2 GLY H H 8.955 0.000 . 4 . 3 GLU HA H 4.485 0.000 . 5 . 3 GLU HB2 H 2.177 0.000 . 6 . 3 GLU HB3 H 2.056 0.000 . 7 . 3 GLU HG2 H 2.464 0.000 . 8 . 3 GLU H H 8.564 0.000 . 9 . 3 GLU N N 120.764 0.000 . 10 . 4 TRP HA H 4.848 0.000 . 11 . 4 TRP HB2 H 3.177 0.000 . 12 . 4 TRP HD1 H 7.418 0.000 . 13 . 4 TRP HE1 H 10.107 0.000 . 14 . 4 TRP HE3 H 7.363 0.000 . 15 . 4 TRP HH2 H 7.413 0.000 . 16 . 4 TRP H H 8.264 0.000 . 17 . 4 TRP HZ2 H 6.886 0.000 . 18 . 4 TRP HZ3 H 6.885 0.000 . 19 . 4 TRP NE1 N 130.025 0.000 . 20 . 4 TRP N N 121.007 0.000 . 21 . 5 GLU HA H 4.927 0.000 . 22 . 5 GLU HB2 H 2.256 0.000 . 23 . 5 GLU HB3 H 2.138 0.000 . 24 . 5 GLU HG2 H 2.594 0.000 . 25 . 5 GLU H H 9.577 0.000 . 26 . 5 GLU N N 122.856 0.000 . 27 . 6 ILE HA H 4.840 0.000 . 28 . 6 ILE HB H 1.981 0.000 . 29 . 6 ILE HG12 H 1.780 0.000 . 30 . 6 ILE HG13 H 1.395 0.000 . 31 . 6 ILE H H 8.761 0.000 . 32 . 6 ILE HD1 H 1.000 0.000 . 33 . 6 ILE HG2 H 1.131 0.000 . 34 . 6 ILE N N 125.476 0.000 . 35 . 7 ILE HA H 4.853 0.000 . 36 . 7 ILE HB H 2.133 0.000 . 37 . 7 ILE HG12 H 1.503 0.000 . 38 . 7 ILE H H 8.586 0.000 . 39 . 7 ILE HD1 H 1.130 0.000 . 40 . 7 ILE HG2 H 1.028 0.000 . 41 . 7 ILE N N 123.240 0.000 . 42 . 8 ASP HA H 4.870 0.000 . 43 . 8 ASP HB2 H 3.162 0.000 . 44 . 8 ASP H H 8.263 0.000 . 45 . 8 ASP N N 120.637 0.000 . 46 . 9 ILE HA H 4.377 0.000 . 47 . 9 ILE HB H 1.985 0.000 . 48 . 9 ILE HG12 H 1.950 0.000 . 49 . 9 ILE HG13 H 1.890 0.000 . 50 . 9 ILE H H 8.226 0.000 . 51 . 9 ILE HD1 H 0.996 0.000 . 52 . 9 ILE HG2 H 1.323 0.000 . 53 . 9 ILE N N 117.866 0.000 . 54 . 10 GLY HA2 H 4.302 0.000 . 55 . 10 GLY H H 7.938 0.000 . 56 . 10 GLY N N 113.666 0.000 . 57 . 11 PRO HA H 4.302 0.000 . 58 . 11 PRO HB2 H 2.297 0.000 . 59 . 11 PRO HB3 H 2.509 0.000 . 60 . 11 PRO HD2 H 3.892 0.000 . 61 . 11 PRO HD3 H 3.756 0.000 . 62 . 11 PRO HG2 H 2.140 0.000 . 63 . 11 PRO HG3 H 2.030 0.000 . 64 . 12 PHE HA H 4.389 0.000 . 65 . 12 PHE HB2 H 3.333 0.000 . 66 . 12 PHE HB3 H 3.137 0.000 . 67 . 12 PHE H H 8.531 0.000 . 68 . 12 PHE N N 118.376 0.000 . 69 . 13 THR HA H 3.724 0.000 . 70 . 13 THR HB H 4.396 0.000 . 71 . 13 THR H H 7.877 0.000 . 72 . 13 THR HG2 H 1.505 0.000 . 73 . 13 THR N N 113.474 0.000 . 74 . 14 GLN HA H 3.989 0.000 . 75 . 14 GLN HB2 H 2.288 0.000 . 76 . 14 GLN HB3 H 2.156 0.000 . 77 . 14 GLN HE21 H 7.463 0.000 . 78 . 14 GLN HE22 H 7.001 0.000 . 79 . 14 GLN HG2 H 2.477 0.000 . 80 . 14 GLN H H 8.495 0.000 . 81 . 14 GLN NE2 N 111.816 0.000 . 82 . 14 GLN N N 121.814 0.000 . 83 . 15 ASN HA H 4.322 0.000 . 84 . 15 ASN HB2 H 2.897 0.000 . 85 . 15 ASN HB3 H 2.744 0.000 . 86 . 15 ASN HD21 H 7.525 0.000 . 87 . 15 ASN HD22 H 6.985 0.000 . 88 . 15 ASN H H 8.026 0.000 . 89 . 15 ASN ND2 N 113.687 0.000 . 90 . 15 ASN N N 117.736 0.000 . 91 . 16 LEU HA H 3.837 0.000 . 92 . 16 LEU HB2 H 1.638 0.000 . 93 . 16 LEU HG H 1.104 0.000 . 94 . 16 LEU H H 7.694 0.000 . 95 . 16 LEU HD1 H 0.292 0.000 . 96 . 16 LEU HD2 H -0.027 0.000 . 97 . 16 LEU N N 122.625 0.000 . 98 . 17 ALA HA H 3.834 0.000 . 99 . 17 ALA H H 7.991 0.000 . 100 . 17 ALA HB H 1.539 0.000 . 101 . 18 LYS HA H 3.419 0.000 . 102 . 18 LYS HB2 H 1.486 0.000 . 103 . 18 LYS HD2 H 1.699 0.000 . 104 . 18 LYS HG2 H 0.860 0.000 . 105 . 18 LYS H H 7.889 0.000 . 106 . 18 LYS N N 123.491 0.000 . 107 . 19 PHE HA H 4.333 0.000 . 108 . 19 PHE HB2 H 3.399 0.000 . 109 . 19 PHE HB3 H 3.293 0.000 . 110 . 19 PHE H H 7.779 0.000 . 111 . 19 PHE HZ H 7.091 0.000 . 112 . 19 PHE N N 120.501 0.000 . 113 . 20 ALA HA H 3.614 0.000 . 114 . 20 ALA H H 8.198 0.000 . 115 . 20 ALA HB H 1.631 0.000 . 116 . 20 ALA N N 121.425 0.000 . 117 . 21 VAL HA H 3.044 0.000 . 118 . 21 VAL HB H 2.132 0.000 . 119 . 21 VAL H H 7.984 0.000 . 120 . 21 VAL HG1 H 1.169 0.000 . 121 . 21 VAL HG2 H 0.815 0.000 . 122 . 21 VAL N N 116.959 0.000 . 123 . 22 ASP HA H 4.322 0.000 . 124 . 22 ASP HB2 H 2.981 0.000 . 125 . 22 ASP HB3 H 2.788 0.000 . 126 . 22 ASP H H 8.447 0.000 . 127 . 22 ASP N N 121.010 0.000 . 128 . 23 GLU HA H 3.937 0.000 . 129 . 23 GLU HB2 H 1.755 0.000 . 130 . 23 GLU HB3 H 1.664 0.000 . 131 . 23 GLU HG2 H 1.958 0.000 . 132 . 23 GLU H H 8.422 0.000 . 133 . 23 GLU N N 119.219 0.000 . 134 . 24 GLU HA H 3.867 0.000 . 135 . 24 GLU HB2 H 1.214 0.000 . 136 . 24 GLU HB3 H 1.106 0.000 . 137 . 24 GLU HG2 H 1.750 0.000 . 138 . 24 GLU H H 8.349 0.000 . 139 . 24 GLU N N 122.957 0.000 . 140 . 25 ASN HA H 4.640 0.000 . 141 . 25 ASN HB2 H 3.011 0.000 . 142 . 25 ASN HB3 H 2.735 0.000 . 143 . 25 ASN HD21 H 7.682 0.000 . 144 . 25 ASN HD22 H 7.473 0.000 . 145 . 25 ASN H H 8.647 0.000 . 146 . 25 ASN ND2 N 110.251 0.000 . 147 . 25 ASN N N 122.663 0.000 . 148 . 26 LYS HA H 4.117 0.000 . 149 . 26 LYS HB2 H 1.973 0.000 . 150 . 26 LYS HD2 H 1.635 0.000 . 151 . 26 LYS HE2 H 3.000 0.000 . 152 . 26 LYS HG2 H 1.441 0.000 . 153 . 26 LYS H H 7.294 0.000 . 154 . 26 LYS N N 120.090 0.000 . 155 . 27 ILE HA H 3.901 0.000 . 156 . 27 ILE HB H 1.907 0.000 . 157 . 27 ILE HG12 H 1.527 0.000 . 158 . 27 ILE HG13 H 1.193 0.000 . 159 . 27 ILE H H 7.448 0.000 . 160 . 27 ILE HD1 H 0.877 0.000 . 161 . 27 ILE HG2 H 1.034 0.000 . 162 . 27 ILE N N 119.803 0.000 . 163 . 28 GLY HA2 H 4.136 0.000 . 164 . 28 GLY HA3 H 3.850 0.000 . 165 . 28 GLY H H 8.238 0.000 . 166 . 28 GLY N N 104.902 0.000 . 167 . 29 GLN HA H 4.017 0.000 . 168 . 29 GLN HB2 H 1.754 0.000 . 169 . 29 GLN HE21 H 6.624 0.000 . 170 . 29 GLN HE22 H 6.460 0.000 . 171 . 29 GLN HG2 H 1.997 0.000 . 172 . 29 GLN H H 6.873 0.000 . 173 . 29 GLN NE2 N 111.989 0.000 . 174 . 29 GLN N N 119.638 0.000 . 175 . 30 TYR HA H 4.816 0.000 . 176 . 30 TYR HB2 H 3.537 0.000 . 177 . 30 TYR HB3 H 2.421 0.000 . 178 . 30 TYR HD1 H 7.153 0.000 . 179 . 30 TYR HE1 H 7.170 0.000 . 180 . 30 TYR H H 8.609 0.000 . 181 . 30 TYR N N 117.307 0.000 . 182 . 31 GLY HA2 H 4.166 0.000 . 183 . 31 GLY HA3 H 3.765 0.000 . 184 . 31 GLY H H 7.349 0.000 . 185 . 31 GLY N N 107.330 0.000 . 186 . 32 ARG HA H 4.326 0.000 . 187 . 32 ARG HB2 H 1.806 0.000 . 188 . 32 ARG HB3 H 1.697 0.000 . 189 . 32 ARG HD2 H 3.192 0.000 . 190 . 32 ARG HG2 H 1.530 0.000 . 191 . 32 ARG H H 8.449 0.000 . 192 . 32 ARG HE H 7.158 0.000 . 193 . 32 ARG NE N 115.143 0.000 . 194 . 32 ARG N N 123.728 0.000 . 195 . 33 LEU HA H 4.899 0.000 . 196 . 33 LEU HB2 H 1.747 0.000 . 197 . 33 LEU HB3 H 0.986 0.000 . 198 . 33 LEU HG H 1.591 0.000 . 199 . 33 LEU H H 9.698 0.000 . 200 . 33 LEU HD1 H 0.824 0.000 . 201 . 33 LEU HD2 H 0.304 0.000 . 202 . 33 LEU N N 130.486 0.000 . 203 . 34 THR HA H 4.525 0.000 . 204 . 34 THR HB H 4.032 0.000 . 205 . 34 THR H H 8.301 0.000 . 206 . 34 THR HG2 H 1.262 0.000 . 207 . 34 THR N N 118.001 0.000 . 208 . 35 PHE HA H 4.142 0.000 . 209 . 35 PHE HB2 H 3.227 0.000 . 210 . 35 PHE HB3 H 3.103 0.000 . 211 . 35 PHE H H 9.397 0.000 . 212 . 35 PHE HZ H 7.730 0.000 . 213 . 35 PHE N N 128.406 0.000 . 214 . 36 ASN HA H 4.831 0.000 . 215 . 36 ASN HB2 H 2.831 0.000 . 216 . 36 ASN HB3 H 2.553 0.000 . 217 . 36 ASN HD21 H 7.079 0.000 . 218 . 36 ASN HD22 H 6.964 0.000 . 219 . 36 ASN H H 8.621 0.000 . 220 . 36 ASN ND2 N 108.018 0.000 . 221 . 36 ASN N N 126.002 0.000 . 222 . 37 LYS HA H 4.493 0.000 . 223 . 37 LYS HB2 H 2.159 0.000 . 224 . 37 LYS HD2 H 1.786 0.000 . 225 . 37 LYS HG2 H 1.197 0.000 . 226 . 37 LYS H H 7.273 0.000 . 227 . 37 LYS N N 111.296 0.000 . 228 . 38 VAL HA H 5.144 0.000 . 229 . 38 VAL HB H 2.124 0.000 . 230 . 38 VAL H H 8.710 0.000 . 231 . 38 VAL HG1 H 1.260 0.000 . 232 . 38 VAL HG2 H 1.204 0.000 . 233 . 38 VAL N N 122.231 0.000 . 234 . 39 ILE HA H 4.946 0.000 . 235 . 39 ILE HB H 2.155 0.000 . 236 . 39 ILE HG12 H 2.143 0.000 . 237 . 39 ILE HG13 H 1.434 0.000 . 238 . 39 ILE H H 7.853 0.000 . 239 . 39 ILE HD1 H 0.810 0.000 . 240 . 39 ILE HG2 H 1.072 0.000 . 241 . 39 ILE N N 118.232 0.000 . 242 . 40 ARG HA H 4.403 0.000 . 243 . 40 ARG HB2 H 1.941 0.000 . 244 . 40 ARG HD2 H 3.356 0.000 . 245 . 40 ARG HG2 H 1.863 0.000 . 246 . 40 ARG H H 8.273 0.000 . 247 . 40 ARG HE H 7.419 0.000 . 248 . 40 ARG NE N 115.825 0.000 . 249 . 40 ARG N N 119.952 0.000 . 250 . 41 PRO HA H 4.397 0.000 . 251 . 42 CYS HA H 5.055 0.000 . 252 . 42 CYS HB2 H 3.119 0.000 . 253 . 42 CYS HB3 H 2.888 0.000 . 254 . 42 CYS HG H 2.246 0.000 . 255 . 42 CYS H H 9.031 0.000 . 256 . 42 CYS N N 125.796 0.000 . 257 . 43 MET HA H 5.863 0.000 . 258 . 43 MET HB2 H 1.808 0.000 . 259 . 43 MET HG2 H 2.448 0.000 . 260 . 43 MET HG3 H 2.264 0.000 . 261 . 43 MET H H 8.444 0.000 . 262 . 43 MET N N 124.013 0.000 . 263 . 44 LYS HA H 5.693 0.000 . 264 . 44 LYS HB2 H 1.728 0.000 . 265 . 44 LYS HB3 H 1.682 0.000 . 266 . 44 LYS HD2 H 1.458 0.000 . 267 . 44 LYS HE2 H 2.464 0.000 . 268 . 44 LYS HE3 H 2.424 0.000 . 269 . 44 LYS HG2 H 1.136 0.000 . 270 . 44 LYS HG3 H 0.885 0.000 . 271 . 44 LYS H H 9.736 0.000 . 272 . 44 LYS N N 123.919 0.000 . 273 . 45 LYS HA H 4.780 0.000 . 274 . 45 LYS HB2 H 0.787 0.000 . 275 . 45 LYS HB3 H 0.457 0.000 . 276 . 45 LYS HD2 H 0.602 0.000 . 277 . 45 LYS HE2 H 2.232 0.000 . 278 . 45 LYS HE3 H 2.074 0.000 . 279 . 45 LYS HG2 H 0.567 0.000 . 280 . 45 LYS H H 9.347 0.000 . 281 . 45 LYS N N 128.213 0.000 . 282 . 46 THR HA H 4.318 0.000 . 283 . 46 THR HB H 3.826 0.000 . 284 . 46 THR H H 8.590 0.000 . 285 . 46 THR HG2 H 0.583 0.000 . 286 . 46 THR N N 122.993 0.000 . 287 . 47 ILE HA H 4.120 0.000 . 288 . 47 ILE HB H 1.430 0.000 . 289 . 47 ILE HG12 H 1.184 0.000 . 290 . 47 ILE HG13 H 0.954 0.000 . 291 . 47 ILE H H 8.471 0.000 . 292 . 47 ILE HD1 H 0.621 0.000 . 293 . 47 ILE HG2 H 0.807 0.000 . 294 . 47 ILE N N 127.481 0.000 . 295 . 48 TYR HA H 4.907 0.000 . 296 . 48 TYR HB2 H 3.017 0.000 . 297 . 48 TYR HB3 H 2.703 0.000 . 298 . 48 TYR HD1 H 6.907 0.000 . 299 . 48 TYR HE1 H 6.659 0.000 . 300 . 48 TYR H H 8.739 0.000 . 301 . 48 TYR N N 127.213 0.000 . 302 . 49 GLU HA H 4.426 0.000 . 303 . 49 GLU HB2 H 1.995 0.000 . 304 . 49 GLU HB3 H 2.114 0.000 . 305 . 49 GLU HG2 H 2.426 0.000 . 306 . 49 GLU HG3 H 2.342 0.000 . 307 . 49 GLU H H 8.851 0.000 . 308 . 49 GLU N N 120.154 0.000 . 309 . 50 ASN HA H 4.770 0.000 . 310 . 50 ASN HB2 H 2.931 0.000 . 311 . 50 ASN HB3 H 2.797 0.000 . 312 . 50 ASN HD21 H 7.580 0.000 . 313 . 50 ASN HD22 H 6.842 0.000 . 314 . 50 ASN H H 8.573 0.000 . 315 . 50 ASN ND2 N 113.608 0.000 . 316 . 50 ASN N N 119.097 0.000 . 317 . 51 GLU HA H 4.370 0.000 . 318 . 51 GLU HB2 H 2.149 0.000 . 319 . 51 GLU HB3 H 1.924 0.000 . 320 . 51 GLU HG2 H 2.377 0.000 . 321 . 51 GLU H H 8.180 0.000 . 322 . 51 GLU N N 120.858 0.000 . 323 . 52 GLY HA2 H 4.033 0.000 . 324 . 52 GLY HA3 H 3.712 0.000 . 325 . 52 GLY H H 8.316 0.000 . 326 . 52 GLY N N 110.634 0.000 . 327 . 53 PHE HA H 4.496 0.000 . 328 . 53 PHE HB2 H 3.136 0.000 . 329 . 53 PHE HB3 H 2.945 0.000 . 330 . 53 PHE H H 7.926 0.000 . 331 . 53 PHE HZ H 7.342 0.000 . 332 . 53 PHE N N 119.518 0.000 . 333 . 54 ARG HA H 4.164 0.000 . 334 . 54 ARG HB2 H 1.806 0.000 . 335 . 54 ARG HB3 H 1.716 0.000 . 336 . 54 ARG HD2 H 3.009 0.000 . 337 . 54 ARG HG2 H 1.411 0.000 . 338 . 54 ARG HG3 H 1.379 0.000 . 339 . 54 ARG H H 8.266 0.000 . 340 . 54 ARG HE H 6.996 0.000 . 341 . 54 ARG NE N 115.819 0.000 . 342 . 54 ARG N N 120.844 0.000 . 343 . 55 GLU HA H 4.635 0.000 . 344 . 55 GLU HB2 H 2.047 0.000 . 345 . 55 GLU HB3 H 1.961 0.000 . 346 . 55 GLU HG2 H 2.411 0.000 . 347 . 55 GLU H H 8.331 0.000 . 348 . 55 GLU N N 121.746 0.000 . 349 . 56 ILE HA H 3.575 0.000 . 350 . 56 ILE HB H 0.739 0.000 . 351 . 56 ILE HG12 H 0.475 0.000 . 352 . 56 ILE HG13 H 0.924 0.000 . 353 . 56 ILE H H 8.506 0.000 . 354 . 56 ILE HD1 H 0.895 0.000 . 355 . 56 ILE HG2 H 0.224 0.000 . 356 . 56 ILE N N 127.407 0.000 . 357 . 57 LYS HA H 4.415 0.000 . 358 . 57 LYS HB2 H 1.468 0.000 . 359 . 57 LYS HD2 H 1.419 0.000 . 360 . 57 LYS HE2 H 2.987 0.000 . 361 . 57 LYS HG2 H 1.364 0.000 . 362 . 57 LYS H H 9.046 0.000 . 363 . 57 LYS N N 127.857 0.000 . 364 . 58 GLY HA2 H 4.570 0.000 . 365 . 58 GLY HA3 H 3.661 0.000 . 366 . 58 GLY H H 7.722 0.000 . 367 . 58 GLY N N 108.041 0.000 . 368 . 59 TYR HA H 5.448 0.000 . 369 . 59 TYR HB2 H 2.629 0.000 . 370 . 59 TYR HB3 H 2.546 0.000 . 371 . 59 TYR HD1 H 7.049 0.000 . 372 . 59 TYR HE1 H 6.853 0.000 . 373 . 59 TYR H H 8.842 0.000 . 374 . 59 TYR N N 116.461 0.000 . 375 . 60 GLU HA H 5.446 0.000 . 376 . 60 GLU HB2 H 1.877 0.000 . 377 . 60 GLU HB3 H 1.799 0.000 . 378 . 60 GLU HG2 H 2.476 0.000 . 379 . 60 GLU H H 9.112 0.000 . 380 . 60 GLU N N 122.916 0.000 . 381 . 61 TYR HA H 5.916 0.000 . 382 . 61 TYR HB2 H 2.914 0.000 . 383 . 61 TYR HB3 H 2.794 0.000 . 384 . 61 TYR HD1 H 7.003 0.000 . 385 . 61 TYR HE1 H 6.766 0.000 . 386 . 61 TYR H H 9.733 0.000 . 387 . 61 TYR N N 122.754 0.000 . 388 . 62 GLN HA H 5.599 0.000 . 389 . 62 GLN HB2 H 1.602 0.000 . 390 . 62 GLN HB3 H 1.465 0.000 . 391 . 62 GLN HE21 H 7.334 0.000 . 392 . 62 GLN HE22 H 6.884 0.000 . 393 . 62 GLN HG2 H 1.842 0.000 . 394 . 62 GLN HG3 H 1.791 0.000 . 395 . 62 GLN H H 9.200 0.000 . 396 . 62 GLN NE2 N 112.576 0.000 . 397 . 62 GLN N N 122.540 0.000 . 398 . 63 LEU HA H 5.296 0.000 . 399 . 63 LEU HB2 H 1.677 0.000 . 400 . 63 LEU HB3 H 1.602 0.000 . 401 . 63 LEU HG H 1.764 0.000 . 402 . 63 LEU H H 9.229 0.000 . 403 . 63 LEU HD1 H 1.032 0.000 . 404 . 63 LEU HD2 H 0.876 0.000 . 405 . 63 LEU N N 126.745 0.000 . 406 . 64 TYR HA H 5.085 0.000 . 407 . 64 TYR HB2 H 2.905 0.000 . 408 . 64 TYR HB3 H 2.636 0.000 . 409 . 64 TYR HD1 H 7.040 0.000 . 410 . 64 TYR HE1 H 6.690 0.000 . 411 . 64 TYR H H 9.611 0.000 . 412 . 64 TYR N N 124.384 0.000 . 413 . 65 VAL HA H 4.860 0.000 . 414 . 65 VAL HB H 1.949 0.000 . 415 . 65 VAL H H 9.032 0.000 . 416 . 65 VAL HG1 H 1.034 0.000 . 417 . 65 VAL N N 122.337 0.000 . 418 . 66 TYR HA H 5.598 0.000 . 419 . 66 TYR HB2 H 3.098 0.000 . 420 . 66 TYR HB3 H 2.764 0.000 . 421 . 66 TYR HD1 H 6.715 0.000 . 422 . 66 TYR H H 9.386 0.000 . 423 . 66 TYR N N 128.008 0.000 . 424 . 67 ALA HA H 5.179 0.000 . 425 . 67 ALA H H 9.905 0.000 . 426 . 67 ALA HB H 1.393 0.000 . 427 . 67 ALA N N 128.702 0.000 . 428 . 68 SER HA H 4.227 0.000 . 429 . 68 SER HB2 H 4.356 0.000 . 430 . 68 SER HB3 H 4.013 0.000 . 431 . 68 SER H H 9.434 0.000 . 432 . 68 SER N N 118.521 0.000 . 433 . 69 ASP HA H 4.101 0.000 . 434 . 69 ASP HB2 H 3.133 0.000 . 435 . 69 ASP HB3 H 3.050 0.000 . 436 . 69 ASP H H 9.368 0.000 . 437 . 69 ASP N N 110.462 0.000 . 438 . 70 LYS HA H 4.618 0.000 . 439 . 70 LYS HB2 H 1.917 0.000 . 440 . 70 LYS HD2 H 1.186 0.000 . 441 . 70 LYS HE2 H 3.033 0.000 . 442 . 70 LYS HG2 H 1.515 0.000 . 443 . 70 LYS H H 8.231 0.000 . 444 . 70 LYS N N 121.969 0.000 . 445 . 71 LEU HA H 4.281 0.000 . 446 . 71 LEU HB2 H 1.990 0.000 . 447 . 71 LEU HG H 1.135 0.000 . 448 . 71 LEU H H 8.146 0.000 . 449 . 71 LEU HD1 H 0.628 0.000 . 450 . 71 LEU HD2 H 0.160 0.000 . 451 . 71 LEU N N 124.009 0.000 . 452 . 72 PHE HA H 4.862 0.000 . 453 . 72 PHE HB2 H 2.073 0.000 . 454 . 72 PHE HB3 H 1.713 0.000 . 455 . 72 PHE HD1 H 6.725 0.000 . 456 . 72 PHE HE1 H 6.881 0.000 . 457 . 72 PHE H H 9.021 0.000 . 458 . 72 PHE N N 124.538 0.000 . 459 . 73 ARG HA H 4.871 0.000 . 460 . 73 ARG HB2 H 1.705 0.000 . 461 . 73 ARG HB3 H 1.267 0.000 . 462 . 73 ARG HD2 H 2.815 0.000 . 463 . 73 ARG HD3 H 2.897 0.000 . 464 . 73 ARG HG2 H 1.028 0.000 . 465 . 73 ARG HG3 H 0.859 0.000 . 466 . 73 ARG H H 8.682 0.000 . 467 . 73 ARG HE H 6.668 0.000 . 468 . 73 ARG NE N 114.429 0.000 . 469 . 73 ARG N N 121.007 0.000 . 470 . 74 ALA HA H 5.338 0.000 . 471 . 74 ALA H H 9.200 0.000 . 472 . 74 ALA HB H 1.251 0.000 . 473 . 74 ALA N N 128.226 0.000 . 474 . 75 ASP HA H 6.341 0.000 . 475 . 75 ASP HB2 H 3.033 0.000 . 476 . 75 ASP HB3 H 2.692 0.000 . 477 . 75 ASP H H 8.913 0.000 . 478 . 75 ASP N N 121.147 0.000 . 479 . 76 ILE HA H 5.285 0.000 . 480 . 76 ILE HB H 1.895 0.000 . 481 . 76 ILE HG12 H 1.748 0.000 . 482 . 76 ILE HG13 H 1.351 0.000 . 483 . 76 ILE H H 9.686 0.000 . 484 . 76 ILE HD1 H 1.087 0.000 . 485 . 76 ILE HG2 H 1.112 0.000 . 486 . 76 ILE N N 126.349 0.000 . 487 . 77 SER HA H 5.691 0.000 . 488 . 77 SER HB2 H 4.096 0.000 . 489 . 77 SER HB3 H 3.857 0.000 . 490 . 77 SER H H 9.644 0.000 . 491 . 77 SER N N 121.854 0.000 . 492 . 78 GLU HA H 5.325 0.000 . 493 . 78 GLU HB2 H 2.354 0.000 . 494 . 78 GLU HB3 H 2.058 0.000 . 495 . 78 GLU HG2 H 2.327 0.000 . 496 . 78 GLU H H 9.173 0.000 . 497 . 78 GLU N N 123.998 0.000 . 498 . 79 ASP HA H 4.851 0.000 . 499 . 79 ASP HB2 H 2.810 0.000 . 500 . 79 ASP HB3 H 2.898 0.000 . 501 . 79 ASP H H 8.685 0.000 . 502 . 79 ASP N N 128.290 0.000 . 503 . 80 TYR HA H 4.267 0.000 . 504 . 80 TYR HB2 H 2.802 0.000 . 505 . 80 TYR HB3 H 2.583 0.000 . 506 . 80 TYR HD1 H 6.940 0.000 . 507 . 80 TYR HE1 H 7.041 0.000 . 508 . 80 TYR H H 8.571 0.000 . 509 . 80 TYR N N 127.821 0.000 . 510 . 81 LYS HA H 4.033 0.000 . 511 . 81 LYS HB2 H 2.028 0.000 . 512 . 81 LYS HB3 H 1.985 0.000 . 513 . 81 LYS HD2 H 1.790 0.000 . 514 . 81 LYS HD3 H 1.648 0.000 . 515 . 81 LYS HE2 H 3.097 0.000 . 516 . 81 LYS HG2 H 1.445 0.000 . 517 . 81 LYS H H 8.422 0.000 . 518 . 81 LYS N N 117.798 0.000 . 519 . 82 THR HA H 4.385 0.000 . 520 . 82 THR HB H 4.348 0.000 . 521 . 82 THR H H 8.168 0.000 . 522 . 82 THR HG2 H 1.267 0.000 . 523 . 82 THR N N 107.358 0.000 . 524 . 83 ARG HA H 4.246 0.000 . 525 . 83 ARG HB2 H 2.179 0.000 . 526 . 83 ARG HB3 H 2.088 0.000 . 527 . 83 ARG HD2 H 3.230 0.000 . 528 . 83 ARG HD3 H 3.178 0.000 . 529 . 83 ARG HG2 H 1.590 0.000 . 530 . 83 ARG H H 7.839 0.000 . 531 . 83 ARG HE H 7.118 0.000 . 532 . 83 ARG NE N 115.881 0.000 . 533 . 83 ARG N N 116.361 0.000 . 534 . 84 GLY HA2 H 4.038 0.000 . 535 . 84 GLY HA3 H 3.726 0.000 . 536 . 84 GLY H H 8.370 0.000 . 537 . 84 GLY N N 107.823 0.000 . 538 . 85 ARG HA H 5.446 0.000 . 539 . 85 ARG HB2 H 1.041 0.000 . 540 . 85 ARG HD2 H 2.517 0.000 . 541 . 85 ARG HD3 H 2.355 0.000 . 542 . 85 ARG HG2 H 1.469 0.000 . 543 . 85 ARG HG3 H 1.215 0.000 . 544 . 85 ARG H H 8.321 0.000 . 545 . 85 ARG HE H 6.917 0.000 . 546 . 85 ARG NE N 115.763 0.000 . 547 . 85 ARG N N 123.716 0.000 . 548 . 86 LYS HA H 4.839 0.000 . 549 . 86 LYS HB2 H 1.860 0.000 . 550 . 86 LYS HD2 H 1.801 0.000 . 551 . 86 LYS HE2 H 3.032 0.000 . 552 . 86 LYS HG2 H 1.477 0.000 . 553 . 86 LYS HG3 H 1.367 0.000 . 554 . 86 LYS H H 8.739 0.000 . 555 . 86 LYS N N 120.750 0.000 . 556 . 87 LEU HA H 4.749 0.000 . 557 . 87 LEU HB2 H 2.183 0.000 . 558 . 87 LEU HB3 H 1.125 0.000 . 559 . 87 LEU HG H 1.490 0.000 . 560 . 87 LEU H H 9.510 0.000 . 561 . 87 LEU HD1 H 1.251 0.000 . 562 . 87 LEU HD2 H 0.991 0.000 . 563 . 87 LEU N N 127.484 0.000 . 564 . 88 LEU HA H 4.526 0.000 . 565 . 88 LEU HB2 H 1.741 0.000 . 566 . 88 LEU HB3 H 1.637 0.000 . 567 . 88 LEU HG H 1.761 0.000 . 568 . 88 LEU H H 9.141 0.000 . 569 . 88 LEU HD1 H 0.934 0.000 . 570 . 88 LEU N N 129.888 0.000 . 571 . 89 ARG HA H 4.684 0.000 . 572 . 89 ARG HB2 H 2.020 0.000 . 573 . 89 ARG HB3 H 1.935 0.000 . 574 . 89 ARG HD2 H 3.294 0.000 . 575 . 89 ARG HG2 H 1.726 0.000 . 576 . 89 ARG H H 7.814 0.000 . 577 . 89 ARG HE H 7.259 0.000 . 578 . 89 ARG NE N 115.238 0.000 . 579 . 89 ARG N N 115.449 0.000 . 580 . 90 PHE HA H 5.082 0.000 . 581 . 90 PHE HB2 H 3.428 0.000 . 582 . 90 PHE HB3 H 2.731 0.000 . 583 . 90 PHE HD1 H 6.847 0.000 . 584 . 90 PHE HE1 H 5.971 0.000 . 585 . 90 PHE H H 8.820 0.000 . 586 . 90 PHE HZ H 6.178 0.000 . 587 . 90 PHE N N 128.128 0.000 . 588 . 91 ASN HA H 5.618 0.000 . 589 . 91 ASN HB2 H 2.837 0.000 . 590 . 91 ASN HB3 H 2.666 0.000 . 591 . 91 ASN HD21 H 7.628 0.000 . 592 . 91 ASN HD22 H 6.933 0.000 . 593 . 91 ASN H H 8.765 0.000 . 594 . 91 ASN ND2 N 112.803 0.000 . 595 . 91 ASN N N 124.667 0.000 . 596 . 92 GLY HA2 H 4.410 0.000 . 597 . 92 GLY HA3 H 3.644 0.000 . 598 . 92 GLY H H 8.174 0.000 . 599 . 92 GLY N N 108.353 0.000 . 600 . 93 PRO HA H 4.539 0.000 . 601 . 94 VAL HA H 4.869 0.000 . 602 . 94 VAL HB H 2.280 0.000 . 603 . 94 VAL H H 8.564 0.000 . 604 . 94 VAL HG1 H 0.965 0.000 . 605 . 94 VAL HG2 H 0.720 0.000 . 606 . 94 VAL N N 119.299 0.000 . 607 . 95 PRO HD2 H 3.640 0.000 . stop_ save_