data_4222 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-Resolution Solution Structure of a Sweet Protein Single-Chain Monellin (SCM) determined by Nuclear Magnetic Resonance Spectroscopy and Dynamical Simulated Annealing Calculations ; _BMRB_accession_number 4222 _BMRB_flat_file_name bmr4222.str _Entry_type original _Submission_date 1998-08-06 _Accession_date 1998-08-06 _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 Lee Seok-Yong . . 2 Lee Jung-Hoon . . 3 Chang Ho-Jin . . 4 Cho JM . . 5 Jung Jin-Won . . 6 Lee Weontae . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 465 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-01 original author . stop_ _Original_release_date 2000-05-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a sweet protein single-chain monellin determined by nuclear magnetic resonance and dynamical simulated annealing calculations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99155206 _PubMed_ID 10029527 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Seok-Yong . . 2 Lee Jung-Hoon . . 3 Chang Ho-Jin . . 4 Cho JM . . 5 Jung Jin-Won . . 6 Lee Weontae . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 38 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2340 _Page_last 2346 _Year 1999 _Details . loop_ _Keyword 'alpha/beta motif' 'sweet protein' 'sweet receptor binding' stop_ save_ ################################## # Molecular system description # ################################## save_system_monellin _Saveframe_category molecular_system _Mol_system_name monellin _Abbreviation_common monellin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label monellin $monellin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_monellin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common monellin _Abbreviation_common monellin _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GEWEIIDIGPFTQNLGKFAV DEENKIGQYGRLTFNKVIRP CMKKTIYENEREIKGYEYQL YVYASDKLFRADISEDYKTR GRKLLRFNGPVPPP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 TRP 4 GLU 5 ILE 6 ILE 7 ASP 8 ILE 9 GLY 10 PRO 11 PHE 12 THR 13 GLN 14 ASN 15 LEU 16 GLY 17 LYS 18 PHE 19 ALA 20 VAL 21 ASP 22 GLU 23 GLU 24 ASN 25 LYS 26 ILE 27 GLY 28 GLN 29 TYR 30 GLY 31 ARG 32 LEU 33 THR 34 PHE 35 ASN 36 LYS 37 VAL 38 ILE 39 ARG 40 PRO 41 CYS 42 MET 43 LYS 44 LYS 45 THR 46 ILE 47 TYR 48 GLU 49 ASN 50 GLU 51 ARG 52 GLU 53 ILE 54 LYS 55 GLY 56 TYR 57 GLU 58 TYR 59 GLN 60 LEU 61 TYR 62 VAL 63 TYR 64 ALA 65 SER 66 ASP 67 LYS 68 LEU 69 PHE 70 ARG 71 ALA 72 ASP 73 ILE 74 SER 75 GLU 76 ASP 77 TYR 78 LYS 79 THR 80 ARG 81 GLY 82 ARG 83 LYS 84 LEU 85 LEU 86 ARG 87 PHE 88 ASN 89 GLY 90 PRO 91 VAL 92 PRO 93 PRO 94 PRO 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 BMRB 4638 "MNEI SWEET PROTEIN RELATED TO MONELLIN" 102.13 96 97.92 97.92 4.19e-59 PDB 1FA3 "Solution Structure Of Mnei, A Sweet Protein" 102.13 96 97.92 97.92 4.19e-59 PDB 1FUW "Solution Structure And Backbone Dynamics Of A Double Mutant Single-Chain Monellin(Scm) Determined By Nuclear Magnetic Resonance" 96.81 91 97.80 100.00 1.97e-57 PDB 1IV7 "Crystal Structure Of Single Chain Monellin" 102.13 96 97.92 97.92 4.19e-59 PDB 1KRL "Crystal Structure Of Racemic Dl-Monellin In P-1" 51.06 50 100.00 100.00 1.12e-25 PDB 1MNL "High-Resolution Solution Structure Of A Sweet Protein Single-Chain Monellin (Scm) Determined By Nuclear Magnetic Resonance Spec" 100.00 94 100.00 100.00 3.26e-61 PDB 1MOL "Two Crystal Structures Of A Potently Sweet Protein: Natural Monellin At 2.75 Angstroms Resolution And Single-Chain Monellin At " 100.00 94 100.00 100.00 3.26e-61 PDB 2O9U "Monellin (Mnei) At 1.15 Resolution" 102.13 97 97.92 97.92 3.40e-59 PDB 3MON "Crystal Structures Of Two Intensely Sweet Proteins" 53.19 50 100.00 100.00 3.72e-27 PDB 4MON "Orthorhombic Monellin" 53.19 50 100.00 100.00 3.72e-27 GB AAG21344 "monellin [synthetic construct]" 100.00 93 97.87 97.87 5.13e-58 GB AFF58925 "monellin [synthetic construct]" 102.13 97 97.92 97.92 3.40e-59 PRF 761801B "monellin B" 53.19 50 100.00 100.00 3.72e-27 SP P02882 "RecName: Full=Monellin chain B; AltName: Full=Monellin chain II" 51.06 50 100.00 100.00 1.12e-25 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 'Serendipity Berry' 3457 Eukaryota . 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 'recombinant technology' 'baker's yeast' Saccharomyces cerevisiae . . 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 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N_HMQC-J_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-J' _Sample_label $sample_1 save_ save_1H-15N_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_1H-15N_HOHAHA-HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HOHAHA-HMQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-J' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HOHAHA-HMQC' _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 7.0 . n/a temperature 298 . 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 . H 1 . . . . . . . . $entry_citation $entry_citation . N 15 . . . . . . . . $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_chem_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 _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 GLU N N 118.72 . . 2 . 2 GLU H H 8.26 . . 3 . 2 GLU HA H 4.23 . . 4 . 2 GLU HB2 H 0.83 . . 5 . 2 GLU HB3 H 0.83 . . 6 . 3 TRP N N 118.82 . . 7 . 3 TRP H H 8.20 . . 8 . 3 TRP HA H 4.70 . . 9 . 3 TRP HB2 H 3.00 . . 10 . 3 TRP HB3 H 3.00 . . 11 . 3 TRP HD1 H 7.22 . . 12 . 3 TRP HE1 H 10.10 . . 13 . 4 GLU N N 123.00 . . 14 . 4 GLU H H 9.41 . . 15 . 4 GLU HA H 4.80 . . 16 . 4 GLU HB2 H 1.98 . . 17 . 4 GLU HB3 H 1.98 . . 18 . 4 GLU HG2 H 2.30 . . 19 . 4 GLU HG3 H 2.30 . . 20 . 5 ILE N N 121.25 . . 21 . 5 ILE H H 9.20 . . 22 . 5 ILE HA H 4.82 . . 23 . 5 ILE HG12 H 0.95 . . 24 . 5 ILE HG13 H 0.95 . . 25 . 6 ILE N N 120.22 . . 26 . 6 ILE H H 8.22 . . 27 . 6 ILE HA H 4.73 . . 28 . 6 ILE HB H 2.72 . . 29 . 6 ILE HG12 H 2.00 . . 30 . 6 ILE HG13 H 2.00 . . 31 . 6 ILE HD1 H 2.56 . . 32 . 7 ASP N N 120.39 . . 33 . 7 ASP H H 8.65 . . 34 . 7 ASP HA H 4.72 . . 35 . 7 ASP HB2 H 1.40 . . 36 . 7 ASP HB3 H 1.40 . . 37 . 8 ILE N N 126.62 . . 38 . 8 ILE H H 8.60 . . 39 . 8 ILE HA H 5.21 . . 40 . 8 ILE HB H 1.50 . . 41 . 8 ILE HG12 H 0.57 . . 42 . 8 ILE HG13 H 0.57 . . 43 . 9 GLY N N 105.93 . . 44 . 9 GLY H H 8.21 . . 45 . 9 GLY HA2 H 4.23 . . 46 . 9 GLY HA3 H 4.23 . . 47 . 10 PRO HA H 4.46 . . 48 . 10 PRO HB2 H 2.05 . . 49 . 10 PRO HB3 H 2.05 . . 50 . 10 PRO HG2 H 1.97 . . 51 . 10 PRO HG3 H 1.97 . . 52 . 10 PRO HD2 H 3.66 . . 53 . 10 PRO HD3 H 3.66 . . 54 . 11 PHE N N 120.70 . . 55 . 11 PHE H H 8.53 . . 56 . 11 PHE HA H 4.22 . . 57 . 11 PHE HB2 H 2.10 . . 58 . 11 PHE HB3 H 2.10 . . 59 . 11 PHE HD1 H 7.10 . . 60 . 11 PHE HD2 H 7.10 . . 61 . 12 THR N N 113.95 . . 62 . 12 THR H H 7.68 . . 63 . 12 THR HA H 3.70 . . 64 . 12 THR HB H 4.23 . . 65 . 12 THR HG2 H 1.41 . . 66 . 13 GLN N N 121.20 . . 67 . 13 GLN H H 8.52 . . 68 . 13 GLN HA H 4.21 . . 69 . 13 GLN HB2 H 2.63 . . 70 . 13 GLN HB3 H 2.63 . . 71 . 14 ASN N N 116.60 . . 72 . 14 ASN H H 8.00 . . 73 . 14 ASN HA H 4.20 . . 74 . 14 ASN HB2 H 2.75 . . 75 . 14 ASN HB3 H 2.58 . . 76 . 15 LEU N N 121.67 . . 77 . 15 LEU H H 7.35 . . 78 . 15 LEU HA H 3.70 . . 79 . 15 LEU HB2 H 1.80 . . 80 . 15 LEU HB3 H 1.80 . . 81 . 15 LEU HG H 1.00 . . 82 . 15 LEU HD1 H 0.09 . . 83 . 15 LEU HD2 H 0.09 . . 84 . 16 GLY N N 106.33 . . 85 . 16 GLY H H 7.83 . . 86 . 16 GLY HA2 H 3.38 . . 87 . 16 GLY HA3 H 3.38 . . 88 . 17 LYS N N 122.57 . . 89 . 17 LYS H H 7.40 . . 90 . 17 LYS HA H 2.90 . . 91 . 17 LYS HB2 H 1.22 . . 92 . 17 LYS HB3 H 1.22 . . 93 . 17 LYS HG2 H 0.78 . . 94 . 17 LYS HG3 H 0.78 . . 95 . 17 LYS HD2 H 1.53 . . 96 . 17 LYS HD3 H 1.53 . . 97 . 17 LYS HE2 H 2.97 . . 98 . 17 LYS HE3 H 2.97 . . 99 . 18 PHE N N 119.19 . . 100 . 18 PHE H H 7.48 . . 101 . 18 PHE HA H 4.23 . . 102 . 18 PHE HB2 H 3.22 . . 103 . 18 PHE HB3 H 3.22 . . 104 . 19 ALA N N 119.96 . . 105 . 19 ALA H H 8.13 . . 106 . 19 ALA HA H 3.50 . . 107 . 20 VAL N N 115.94 . . 108 . 20 VAL H H 7.78 . . 109 . 20 VAL HA H 2.93 . . 110 . 20 VAL HB H 2.00 . . 111 . 20 VAL HG1 H 0.70 . . 112 . 20 VAL HG2 H 0.70 . . 113 . 21 ASP N N 122.50 . . 114 . 21 ASP H H 8.59 . . 115 . 21 ASP HA H 3.82 . . 116 . 22 GLU N N 118.25 . . 117 . 22 GLU H H 8.25 . . 118 . 22 GLU HA H 3.62 . . 119 . 22 GLU HB2 H 0.92 . . 120 . 22 GLU HB3 H 0.92 . . 121 . 22 GLU HG2 H 1.66 . . 122 . 22 GLU HG3 H 1.34 . . 123 . 23 GLU N N 123.18 . . 124 . 23 GLU H H 8.38 . . 125 . 23 GLU HA H 3.83 . . 126 . 24 ASN N N 121.55 . . 127 . 24 ASN H H 8.79 . . 128 . 24 ASN HA H 4.48 . . 129 . 24 ASN HB2 H 2.62 . . 130 . 24 ASN HB3 H 2.82 . . 131 . 25 LYS N N 118.91 . . 132 . 25 LYS H H 7.18 . . 133 . 25 LYS HA H 3.92 . . 134 . 25 LYS HB2 H 1.84 . . 135 . 25 LYS HB3 H 1.84 . . 136 . 26 ILE N N 119.02 . . 137 . 26 ILE H H 7.21 . . 138 . 26 ILE HA H 3.73 . . 139 . 26 ILE HB H 1.87 . . 140 . 26 ILE HG12 H 1.02 . . 141 . 26 ILE HG13 H 1.82 . . 142 . 27 GLY N N 104.24 . . 143 . 27 GLY H H 8.19 . . 144 . 27 GLY HA2 H 3.95 . . 145 . 27 GLY HA3 H 3.70 . . 146 . 28 GLN N N 119.49 . . 147 . 28 GLN H H 7.00 . . 148 . 28 GLN HA H 3.83 . . 149 . 28 GLN HB2 H 1.60 . . 150 . 28 GLN HB3 H 1.60 . . 151 . 28 GLN HG2 H 1.80 . . 152 . 28 GLN HG3 H 1.80 . . 153 . 29 TYR N N 116.70 . . 154 . 29 TYR H H 8.60 . . 155 . 29 TYR HA H 4.70 . . 156 . 29 TYR HB2 H 3.38 . . 157 . 29 TYR HB3 H 3.38 . . 158 . 30 GLY N N 106.44 . . 159 . 30 GLY H H 7.26 . . 160 . 30 GLY HA2 H 4.04 . . 161 . 30 GLY HA3 H 3.62 . . 162 . 31 ARG N N 122.80 . . 163 . 31 ARG H H 8.46 . . 164 . 31 ARG HA H 3.70 . . 165 . 32 LEU N N 126.15 . . 166 . 32 LEU H H 9.45 . . 167 . 32 LEU HA H 4.80 . . 168 . 32 LEU HB2 H 1.74 . . 169 . 32 LEU HB3 H 1.74 . . 170 . 32 LEU HG H 1.32 . . 171 . 32 LEU HD1 H 0.80 . . 172 . 32 LEU HD2 H 0.80 . . 173 . 33 THR N N 117.33 . . 174 . 33 THR H H 8.43 . . 175 . 33 THR HA H 4.15 . . 176 . 33 THR HB H 3.92 . . 177 . 33 THR HG2 H 0.80 . . 178 . 34 PHE N N 117.67 . . 179 . 34 PHE H H 9.40 . . 180 . 34 PHE HA H 4.12 . . 181 . 35 ASN N N 125.48 . . 182 . 35 ASN H H 8.38 . . 183 . 35 ASN HA H 4.71 . . 184 . 35 ASN HB2 H 2.70 . . 185 . 35 ASN HB3 H 2.50 . . 186 . 36 LYS N N 110.32 . . 187 . 36 LYS H H 7.13 . . 188 . 36 LYS HA H 4.40 . . 189 . 37 VAL N N 121.48 . . 190 . 37 VAL H H 9.27 . . 191 . 37 VAL HA H 4.98 . . 192 . 37 VAL HB H 1.92 . . 193 . 37 VAL HG1 H 1.12 . . 194 . 37 VAL HG2 H 1.22 . . 195 . 38 ILE N N 117.74 . . 196 . 38 ILE H H 7.82 . . 197 . 38 ILE HA H 4.76 . . 198 . 38 ILE HB H 2.00 . . 199 . 38 ILE HG12 H 0.90 . . 200 . 38 ILE HG13 H 0.60 . . 201 . 38 ILE HD1 H 8.80 . . 202 . 39 ARG N N 124.18 . . 203 . 39 ARG H H 8.70 . . 204 . 39 ARG HA H 4.74 . . 205 . 40 PRO HA H 4.32 . . 206 . 40 PRO HB2 H 2.11 . . 207 . 40 PRO HB3 H 2.22 . . 208 . 40 PRO HG2 H 1.98 . . 209 . 40 PRO HG3 H 1.98 . . 210 . 40 PRO HD2 H 3.63 . . 211 . 40 PRO HD3 H 3.63 . . 212 . 41 CYS N N 124.71 . . 213 . 41 CYS H H 8.98 . . 214 . 41 CYS HA H 4.93 . . 215 . 41 CYS HB2 H 2.80 . . 216 . 41 CYS HB3 H 2.88 . . 217 . 41 CYS HG H 1.92 . . 218 . 42 MET N N 124.08 . . 219 . 42 MET H H 8.19 . . 220 . 42 MET HA H 5.72 . . 221 . 42 MET HB2 H 1.78 . . 222 . 42 MET HB3 H 1.78 . . 223 . 42 MET HG2 H 2.12 . . 224 . 42 MET HG3 H 2.12 . . 225 . 43 LYS N N 123.20 . . 226 . 43 LYS H H 9.71 . . 227 . 43 LYS HA H 5.42 . . 228 . 43 LYS HB2 H 1.53 . . 229 . 43 LYS HB3 H 1.53 . . 230 . 44 LYS N N 130.06 . . 231 . 44 LYS H H 9.38 . . 232 . 44 LYS HA H 4.60 . . 233 . 44 LYS HG2 H 0.65 . . 234 . 44 LYS HG3 H 0.65 . . 235 . 45 THR N N 119.12 . . 236 . 45 THR H H 8.61 . . 237 . 45 THR HA H 4.72 . . 238 . 45 THR HB H 4.19 . . 239 . 45 THR HG2 H 1.30 . . 240 . 46 ILE N N 127.30 . . 241 . 46 ILE H H 8.54 . . 242 . 46 ILE HA H 3.90 . . 243 . 46 ILE HB H 1.35 . . 244 . 46 ILE HG12 H 0.90 . . 245 . 46 ILE HG13 H 0.90 . . 246 . 46 ILE HD1 H 0.41 . . 247 . 47 TYR N N 126.66 . . 248 . 47 TYR H H 8.81 . . 249 . 47 TYR HA H 4.77 . . 250 . 47 TYR HB2 H 2.92 . . 251 . 47 TYR HB3 H 2.49 . . 252 . 47 TYR HD1 H 6.51 . . 253 . 47 TYR HD2 H 6.51 . . 254 . 47 TYR HE1 H 6.80 . . 255 . 47 TYR HE2 H 6.80 . . 256 . 48 GLU N N 122.26 . . 257 . 48 GLU H H 9.14 . . 258 . 48 GLU HA H 4.40 . . 259 . 48 GLU HB2 H 1.76 . . 260 . 48 GLU HB3 H 1.76 . . 261 . 48 GLU HG2 H 2.15 . . 262 . 48 GLU HG3 H 2.15 . . 263 . 49 ASN N N 116.70 . . 264 . 49 ASN H H 8.49 . . 265 . 49 ASN HA H 4.40 . . 266 . 49 ASN HB2 H 1.82 . . 267 . 49 ASN HB3 H 1.82 . . 268 . 50 GLU N N 115.32 . . 269 . 50 GLU H H 8.72 . . 270 . 50 GLU HA H 3.72 . . 271 . 50 GLU HB2 H 2.06 . . 272 . 50 GLU HB3 H 2.06 . . 273 . 50 GLU HG2 H 2.27 . . 274 . 50 GLU HG3 H 2.27 . . 275 . 51 ARG N N 112.50 . . 276 . 51 ARG H H 8.22 . . 277 . 51 ARG HA H 4.31 . . 278 . 51 ARG HB2 H 1.82 . . 279 . 51 ARG HB3 H 1.69 . . 280 . 51 ARG HG2 H 1.56 . . 281 . 51 ARG HG3 H 1.56 . . 282 . 52 GLU N N 120.38 . . 283 . 52 GLU H H 7.92 . . 284 . 52 GLU HA H 4.42 . . 285 . 52 GLU HB2 H 1.85 . . 286 . 52 GLU HB3 H 1.85 . . 287 . 53 ILE N N 126.03 . . 288 . 53 ILE H H 8.28 . . 289 . 53 ILE HA H 3.26 . . 290 . 53 ILE HB H 0.40 . . 291 . 53 ILE HG12 H 0.20 . . 292 . 53 ILE HG13 H 0.20 . . 293 . 54 LYS N N 127.09 . . 294 . 54 LYS H H 9.06 . . 295 . 54 LYS HA H 4.26 . . 296 . 54 LYS HB2 H 1.34 . . 297 . 54 LYS HB3 H 1.34 . . 298 . 54 LYS HG2 H 1.48 . . 299 . 54 LYS HG3 H 1.48 . . 300 . 55 GLY N N 106.69 . . 301 . 55 GLY H H 7.54 . . 302 . 55 GLY HA2 H 4.43 . . 303 . 55 GLY HA3 H 3.41 . . 304 . 56 TYR N N 115.25 . . 305 . 56 TYR H H 8.99 . . 306 . 56 TYR HA H 5.50 . . 307 . 56 TYR HB2 H 2.23 . . 308 . 56 TYR HB3 H 2.23 . . 309 . 56 TYR HD1 H 6.97 . . 310 . 56 TYR HD2 H 6.97 . . 311 . 56 TYR HE1 H 6.75 . . 312 . 56 TYR HE2 H 6.75 . . 313 . 57 GLU N N 123.25 . . 314 . 57 GLU H H 9.04 . . 315 . 57 GLU HA H 5.20 . . 316 . 57 GLU HB2 H 1.90 . . 317 . 57 GLU HB3 H 1.90 . . 318 . 58 TYR N N 119.00 . . 319 . 58 TYR H H 9.55 . . 320 . 58 TYR HA H 5.87 . . 321 . 58 TYR HB2 H 2.67 . . 322 . 58 TYR HB3 H 2.79 . . 323 . 58 TYR HD1 H 6.84 . . 324 . 58 TYR HD2 H 6.84 . . 325 . 58 TYR HE1 H 7.14 . . 326 . 58 TYR HE2 H 7.14 . . 327 . 59 GLN N N 120.90 . . 328 . 59 GLN H H 9.17 . . 329 . 59 GLN HA H 5.23 . . 330 . 59 GLN HB2 H 1.70 . . 331 . 59 GLN HB3 H 1.20 . . 332 . 59 GLN HG2 H 2.60 . . 333 . 59 GLN HG3 H 2.60 . . 334 . 60 LEU N N 123.43 . . 335 . 60 LEU H H 9.32 . . 336 . 60 LEU HA H 5.21 . . 337 . 60 LEU HB2 H 1.78 . . 338 . 60 LEU HB3 H 1.78 . . 339 . 60 LEU HG H 0.92 . . 340 . 61 TYR N N 120.12 . . 341 . 61 TYR H H 9.58 . . 342 . 61 TYR HA H 5.50 . . 343 . 61 TYR HB2 H 2.60 . . 344 . 61 TYR HB3 H 2.60 . . 345 . 61 TYR HD1 H 6.90 . . 346 . 61 TYR HD2 H 6.90 . . 347 . 61 TYR HE1 H 6.50 . . 348 . 61 TYR HE2 H 6.50 . . 349 . 62 VAL N N 124.80 . . 350 . 62 VAL H H 9.94 . . 351 . 62 VAL HA H 4.83 . . 352 . 62 VAL HB H 1.60 . . 353 . 63 TYR N N 127.26 . . 354 . 63 TYR H H 9.47 . . 355 . 63 TYR HA H 5.50 . . 356 . 63 TYR HB2 H 2.67 . . 357 . 63 TYR HB3 H 2.67 . . 358 . 63 TYR HD1 H 6.67 . . 359 . 63 TYR HD2 H 6.67 . . 360 . 63 TYR HE1 H 6.83 . . 361 . 63 TYR HE2 H 6.83 . . 362 . 64 ALA N N 127.86 . . 363 . 64 ALA H H 9.89 . . 364 . 64 ALA HA H 5.04 . . 365 . 64 ALA HB H 1.28 . . 366 . 65 SER N N 127.50 . . 367 . 65 SER H H 9.43 . . 368 . 65 SER HA H 4.08 . . 369 . 65 SER HB2 H 3.88 . . 370 . 65 SER HB3 H 3.88 . . 371 . 66 ASP N N 110.07 . . 372 . 66 ASP H H 9.13 . . 373 . 66 ASP HA H 3.88 . . 374 . 66 ASP HB2 H 2.81 . . 375 . 66 ASP HB3 H 2.81 . . 376 . 67 LYS N N 121.13 . . 377 . 67 LYS H H 8.24 . . 378 . 67 LYS HA H 4.50 . . 379 . 67 LYS HB2 H 1.80 . . 380 . 67 LYS HB3 H 1.80 . . 381 . 67 LYS HG2 H 1.34 . . 382 . 67 LYS HG3 H 1.34 . . 383 . 67 LYS HD2 H 1.04 . . 384 . 67 LYS HD3 H 1.04 . . 385 . 68 LEU N N 122.85 . . 386 . 68 LEU H H 8.07 . . 387 . 68 LEU HA H 4.20 . . 388 . 68 LEU HB2 H 1.86 . . 389 . 68 LEU HB3 H 1.86 . . 390 . 68 LEU HD1 H 0.45 . . 391 . 68 LEU HD2 H 0.45 . . 392 . 69 PHE N N 123.72 . . 393 . 69 PHE H H 9.02 . . 394 . 69 PHE HA H 5.23 . . 395 . 69 PHE HB2 H 1.92 . . 396 . 69 PHE HB3 H 1.92 . . 397 . 69 PHE HD1 H 6.86 . . 398 . 69 PHE HD2 H 6.86 . . 399 . 69 PHE HE1 H 7.27 . . 400 . 69 PHE HE2 H 7.27 . . 401 . 70 ARG N N 123.47 . . 402 . 70 ARG H H 8.64 . . 403 . 70 ARG HA H 4.77 . . 404 . 70 ARG HB2 H 1.83 . . 405 . 70 ARG HB3 H 1.83 . . 406 . 70 ARG HG2 H 1.10 . . 407 . 70 ARG HG3 H 1.10 . . 408 . 71 ALA N N 129.80 . . 409 . 71 ALA H H 9.58 . . 410 . 71 ALA HA H 4.14 . . 411 . 71 ALA HB H 1.42 . . 412 . 72 ASP N N 121.66 . . 413 . 72 ASP H H 8.63 . . 414 . 72 ASP HA H 6.20 . . 415 . 72 ASP HB2 H 2.61 . . 416 . 72 ASP HB3 H 2.61 . . 417 . 73 ILE H H 9.50 . . 418 . 73 ILE HA H 5.30 . . 419 . 73 ILE HB H 1.89 . . 420 . 73 ILE HG12 H 1.32 . . 421 . 73 ILE HG13 H 1.32 . . 422 . 73 ILE HG2 H 1.07 . . 423 . 74 SER N N 120.55 . . 424 . 74 SER H H 9.46 . . 425 . 74 SER HA H 5.50 . . 426 . 74 SER HB2 H 3.78 . . 427 . 74 SER HB3 H 4.08 . . 428 . 75 GLU N N 121.88 . . 429 . 75 GLU H H 8.93 . . 430 . 75 GLU HA H 5.32 . . 431 . 75 GLU HB2 H 2.37 . . 432 . 75 GLU HB3 H 2.37 . . 433 . 75 GLU HG2 H 2.20 . . 434 . 75 GLU HG3 H 2.20 . . 435 . 76 ASP N N 127.66 . . 436 . 76 ASP H H 8.66 . . 437 . 76 ASP HA H 4.72 . . 438 . 76 ASP HB2 H 2.63 . . 439 . 76 ASP HB3 H 2.63 . . 440 . 77 TYR N N 127.92 . . 441 . 77 TYR H H 8.53 . . 442 . 77 TYR HA H 4.12 . . 443 . 77 TYR HB2 H 2.70 . . 444 . 77 TYR HB3 H 2.35 . . 445 . 77 TYR HD1 H 6.94 . . 446 . 77 TYR HD2 H 6.94 . . 447 . 77 TYR HE1 H 6.86 . . 448 . 77 TYR HE2 H 6.86 . . 449 . 78 LYS N N 116.06 . . 450 . 78 LYS H H 8.46 . . 451 . 78 LYS HA H 3.87 . . 452 . 78 LYS HB2 H 1.65 . . 453 . 78 LYS HB3 H 1.65 . . 454 . 78 LYS HG2 H 1.40 . . 455 . 78 LYS HG3 H 1.40 . . 456 . 78 LYS HD2 H 1.70 . . 457 . 78 LYS HD3 H 1.60 . . 458 . 79 THR N N 116.14 . . 459 . 79 THR H H 8.26 . . 460 . 79 THR HA H 4.29 . . 461 . 79 THR HB H 3.91 . . 462 . 79 THR HG2 H 1.45 . . 463 . 80 ARG N N 115.72 . . 464 . 80 ARG H H 7.70 . . 465 . 80 ARG HA H 4.22 . . 466 . 80 ARG HB2 H 2.09 . . 467 . 80 ARG HB3 H 2.09 . . 468 . 80 ARG HG2 H 1.46 . . 469 . 80 ARG HG3 H 1.46 . . 470 . 80 ARG HD2 H 3.07 . . 471 . 80 ARG HD3 H 3.07 . . 472 . 80 ARG HE H 6.99 . . 473 . 81 GLY N N 106.47 . . 474 . 81 GLY H H 8.29 . . 475 . 81 GLY HA2 H 3.83 . . 476 . 81 GLY HA3 H 3.60 . . 477 . 82 ARG N N 123.38 . . 478 . 82 ARG H H 8.41 . . 479 . 82 ARG HA H 5.51 . . 480 . 82 ARG HB2 H 0.91 . . 481 . 82 ARG HB3 H 0.91 . . 482 . 82 ARG HG2 H 1.20 . . 483 . 82 ARG HG3 H 1.20 . . 484 . 82 ARG HD2 H 2.40 . . 485 . 82 ARG HD3 H 2.40 . . 486 . 82 ARG HE H 7.22 . . 487 . 83 LYS N N 117.80 . . 488 . 83 LYS H H 8.60 . . 489 . 83 LYS HA H 4.72 . . 490 . 83 LYS HB2 H 1.68 . . 491 . 83 LYS HB3 H 1.68 . . 492 . 83 LYS HG2 H 1.40 . . 493 . 83 LYS HG3 H 1.40 . . 494 . 83 LYS HD2 H 1.70 . . 495 . 83 LYS HD3 H 1.70 . . 496 . 83 LYS HE2 H 3.02 . . 497 . 83 LYS HE3 H 3.02 . . 498 . 84 LEU N N 124.09 . . 499 . 84 LEU H H 9.32 . . 500 . 84 LEU HA H 5.24 . . 501 . 84 LEU HB2 H 1.72 . . 502 . 84 LEU HB3 H 1.72 . . 503 . 85 LEU N N 128.94 . . 504 . 85 LEU H H 9.24 . . 505 . 85 LEU HA H 4.38 . . 506 . 85 LEU HB2 H 1.70 . . 507 . 85 LEU HB3 H 1.70 . . 508 . 85 LEU HG H 1.44 . . 509 . 85 LEU HD1 H 0.90 . . 510 . 85 LEU HD2 H 0.70 . . 511 . 86 ARG N N 113.87 . . 512 . 86 ARG H H 7.58 . . 513 . 86 ARG HA H 4.58 . . 514 . 86 ARG HB2 H 1.95 . . 515 . 86 ARG HB3 H 1.70 . . 516 . 86 ARG HG2 H 1.50 . . 517 . 86 ARG HG3 H 1.50 . . 518 . 86 ARG HD2 H 3.40 . . 519 . 86 ARG HD3 H 3.40 . . 520 . 86 ARG HE H 7.28 . . 521 . 87 PHE N N 126.31 . . 522 . 87 PHE H H 8.68 . . 523 . 87 PHE HA H 5.03 . . 524 . 87 PHE HB2 H 3.32 . . 525 . 87 PHE HB3 H 3.32 . . 526 . 87 PHE HD1 H 6.72 . . 527 . 87 PHE HD2 H 6.72 . . 528 . 87 PHE HE1 H 5.82 . . 529 . 87 PHE HE2 H 5.82 . . 530 . 88 ASN N N 124.25 . . 531 . 88 ASN H H 8.89 . . 532 . 88 ASN HA H 5.49 . . 533 . 88 ASN HB2 H 2.61 . . 534 . 88 ASN HB3 H 2.61 . . 535 . 89 GLY N N 107.48 . . 536 . 89 GLY H H 8.21 . . 537 . 89 GLY HA2 H 4.63 . . 538 . 89 GLY HA3 H 3.46 . . 539 . 90 PRO HA H 4.63 . . 540 . 90 PRO HB2 H 2.12 . . 541 . 90 PRO HB3 H 2.38 . . 542 . 90 PRO HG2 H 2.07 . . 543 . 90 PRO HG3 H 2.07 . . 544 . 90 PRO HD2 H 3.86 . . 545 . 90 PRO HD3 H 3.86 . . 546 . 91 VAL N N 115.21 . . 547 . 91 VAL H H 8.12 . . 548 . 91 VAL HA H 4.63 . . 549 . 91 VAL HB H 1.91 . . 550 . 91 VAL HG1 H 0.90 . . 551 . 91 VAL HG2 H 0.90 . . stop_ save_