data_4638 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF MNEI, A SWEET PROTEIN ; _BMRB_accession_number 4638 _BMRB_flat_file_name bmr4638.str _Entry_type original _Submission_date 2000-07-12 _Accession_date 2001-03-16 _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 Temussi P. A. . 2 Spadaccini R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "15N chemical shifts" 102 "coupling constants" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-07 original author . stop_ _Original_release_date 2001-05-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a sweet protein: NMR study of MNEI, a single chain monellin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11152608 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spadaccini R. . . 2 Crescenzi O. O. . 3 tancredi T. . . 4 'De casamassimi' N. . . 5 saviano G. . . 6 scognamiglio R. . . 7 'Di Donato' A. . . 8 Temussi P. A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 305 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 505 _Page_last 514 _Year 2001 _Details . loop_ _Keyword '1 helix' '5 stranded beta sheet' stop_ save_ ################################## # Molecular system description # ################################## save_system_MNEI _Saveframe_category molecular_system _Mol_system_name 'MNEI, A SINGLE CHAIN SWEET PROTEIN' _Abbreviation_common MNEI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MNEI $MNEI 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_MNEI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'MNEI SWEET PROTEIN RELATED TO MONELLIN' _Abbreviation_common MNEI _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GEWEIIDIGPFTQNLGKFAV DEENKIGQYGRLTFNKVIRP CMKKTIYENEGFREIKGYEY QLYVYASDKLFRADISEDYK TRGRKLLRFNGPVPPP ; 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 GLY 52 PHE 53 ARG 54 GLU 55 ILE 56 LYS 57 GLY 58 TYR 59 GLU 60 TYR 61 GLN 62 LEU 63 TYR 64 VAL 65 TYR 66 ALA 67 SER 68 ASP 69 LYS 70 LEU 71 PHE 72 ARG 73 ALA 74 ASP 75 ILE 76 SER 77 GLU 78 ASP 79 TYR 80 LYS 81 THR 82 ARG 83 GLY 84 ARG 85 LYS 86 LEU 87 LEU 88 ARG 89 PHE 90 ASN 91 GLY 92 PRO 93 VAL 94 PRO 95 PRO 96 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 4222 monellin 100.00 94 97.92 97.92 4.28e-59 PDB 1FA3 "Solution Structure Of Mnei, A Sweet Protein" 100.00 96 100.00 100.00 1.32e-62 PDB 1IV7 "Crystal Structure Of Single Chain Monellin" 100.00 96 100.00 100.00 1.32e-62 PDB 1IV9 "Crystal Structure Of Single Chain Monellin" 100.00 96 97.92 97.92 6.33e-61 PDB 1KRL "Crystal Structure Of Racemic Dl-Monellin In P-1" 50.00 50 100.00 100.00 1.43e-25 PDB 1M9G "Solution Structure Of G16a-Mnei, A Structural Mutant Of Single Chain Monellin Mnei" 100.00 97 98.96 98.96 3.67e-62 PDB 1MNL "High-Resolution Solution Structure Of A Sweet Protein Single-Chain Monellin (Scm) Determined By Nuclear Magnetic Resonance Spec" 100.00 94 97.92 97.92 4.28e-59 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 97.92 97.92 4.28e-59 PDB 2O9U "Monellin (Mnei) At 1.15 Resolution" 100.00 97 100.00 100.00 1.05e-62 PDB 3MON "Crystal Structures Of Two Intensely Sweet Proteins" 52.08 50 100.00 100.00 4.76e-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 98.96 98.96 3.44e-62 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 98.96 98.96 3.67e-62 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 97.92 97.92 1.33e-61 PDB 4MON "Orthorhombic Monellin" 52.08 50 100.00 100.00 4.76e-27 GB AFF58925 "monellin [synthetic construct]" 100.00 97 100.00 100.00 1.05e-62 PRF 761801B "monellin B" 52.08 50 100.00 100.00 4.76e-27 SP P02882 "RecName: Full=Monellin chain B; AltName: Full=Monellin chain II" 50.00 50 100.00 100.00 1.43e-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 $MNEI 'serendipity berry' 3457 Eukaryota Viridiplantae Discoreophyllum cuminsii 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 $MNEI 'recombinant technology' 'E. coli' Escherichia coli . PET-22B+ 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 $MNEI 2 mM [U-15N] 'phosphate buffer K' 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 $MNEI 2 mM . 'phosphate buffer K' 18.5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MNEI 2 mM . 'phosphate buffer K' 18.5 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Task processing stop_ _Details Delaglio save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guentert save_ save_AMBER_ _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details Kollman save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_E-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_2D_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . 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 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _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 . 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_ref_1 _Mol_system_component_name MNEI _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 . 1 GLY HA2 H 4.173 0.000 . 2 . 1 GLY H H 8.972 0.000 . 3 . 1 GLY N N 112.885 0.000 . 4 . 2 GLU HA H 4.444 0.000 . 5 . 2 GLU HB2 H 2.160 0.000 . 6 . 2 GLU HB3 H 2.060 0.000 . 7 . 2 GLU HG2 H 2.433 0.000 . 8 . 2 GLU H H 8.616 0.000 . 9 . 2 GLU N N 120.764 0.000 . 10 . 3 TRP HA H 4.817 0.000 . 11 . 3 TRP HB2 H 3.172 0.000 . 12 . 3 TRP HD1 H 7.420 0.000 . 13 . 3 TRP HE1 H 10.114 0.000 . 14 . 3 TRP HE3 H 7.328 0.000 . 15 . 3 TRP H H 8.245 0.000 . 16 . 3 TRP HZ2 H 6.910 0.000 . 17 . 3 TRP HZ3 H 6.917 0.000 . 18 . 3 TRP NE1 N 130.025 0.000 . 19 . 3 TRP N N 121.007 0.000 . 20 . 4 GLU HA H 4.930 0.000 . 21 . 4 GLU HB2 H 2.248 0.000 . 22 . 4 GLU HB3 H 2.129 0.000 . 23 . 4 GLU HG2 H 2.582 0.000 . 24 . 4 GLU H H 9.513 0.000 . 25 . 4 GLU N N 122.856 0.000 . 26 . 5 ILE HA H 4.851 0.000 . 27 . 5 ILE HB H 1.968 0.000 . 28 . 5 ILE HG12 H 1.780 0.000 . 29 . 5 ILE HG13 H 1.382 0.000 . 30 . 5 ILE H H 8.748 0.000 . 31 . 5 ILE HD1 H 0.990 0.000 1 32 . 5 ILE HG2 H 1.125 0.000 1 33 . 5 ILE N N 125.476 0.000 . 34 . 6 ILE HA H 4.875 0.000 . 35 . 6 ILE HB H 2.113 0.000 . 36 . 6 ILE HG12 H 1.545 0.000 . 37 . 6 ILE H H 8.569 0.000 . 38 . 6 ILE HD1 H 1.111 0.000 1 39 . 6 ILE HG2 H 1.038 0.000 1 40 . 6 ILE N N 123.240 0.000 . 41 . 7 ASP HA H 4.786 0.000 . 42 . 7 ASP HB2 H 2.885 0.000 . 43 . 7 ASP H H 8.345 0.000 . 44 . 7 ASP N N 120.637 0.000 . 45 . 8 ILE HA H 4.577 0.000 . 46 . 8 ILE HB H 2.013 0.000 . 47 . 8 ILE HG12 H 1.584 0.000 . 48 . 8 ILE HG13 H 1.381 0.000 . 49 . 8 ILE H H 8.133 0.000 . 50 . 8 ILE HD1 H 0.952 0.000 1 51 . 8 ILE HG2 H 0.992 0.000 1 52 . 8 ILE N N 117.866 0.000 . 53 . 9 GLY HA2 H 4.316 0.000 . 54 . 9 GLY H H 8.120 0.000 . 55 . 9 GLY N N 113.666 0.000 . 56 . 10 PRO HA H 4.294 0.000 . 57 . 10 PRO HB2 H 2.297 0.000 . 58 . 10 PRO HB3 H 2.509 0.000 . 59 . 10 PRO HD2 H 3.892 0.000 . 60 . 10 PRO HD3 H 3.756 0.000 . 61 . 10 PRO HG2 H 2.140 0.000 . 62 . 11 PHE HA H 4.325 0.000 . 63 . 11 PHE HB2 H 3.328 0.000 . 64 . 11 PHE HB3 H 3.133 0.000 . 65 . 11 PHE HD1 H 7.162 0.000 1 66 . 11 PHE HD2 H 7.162 0.000 1 67 . 11 PHE H H 8.578 0.000 . 68 . 11 PHE N N 118.376 0.000 . 69 . 12 THR HA H 3.754 0.000 . 70 . 12 THR HB H 4.390 0.000 . 71 . 12 THR H H 7.786 0.000 . 72 . 12 THR HG2 H 1.513 0.000 1 73 . 12 THR N N 113.474 0.000 . 74 . 13 GLN HA H 4.285 0.000 . 75 . 13 GLN HB2 H 2.403 0.000 . 76 . 13 GLN HB3 H 2.232 0.000 . 77 . 13 GLN HG2 H 2.626 0.000 . 78 . 13 GLN H H 8.506 0.000 . 79 . 13 GLN N N 121.814 0.000 . 80 . 14 ASN HA H 4.307 0.000 . 81 . 14 ASN HB2 H 2.882 0.000 . 82 . 14 ASN HB3 H 2.709 0.000 . 83 . 14 ASN HD21 H 7.479 0.000 . 84 . 14 ASN HD22 H 6.949 0.000 . 85 . 14 ASN H H 8.051 0.000 . 86 . 14 ASN ND2 N 113.130 0.000 . 87 . 14 ASN N N 117.736 0.000 . 88 . 15 LEU HA H 3.889 0.000 . 89 . 15 LEU HB2 H 1.848 0.000 . 90 . 15 LEU HG H 1.098 0.000 . 91 . 15 LEU H H 7.537 0.000 . 92 . 15 LEU HD1 H 0.245 0.000 1 93 . 15 LEU HD2 H -0.027 0.000 1 94 . 15 LEU N N 122.625 0.000 . 95 . 16 GLY HA2 H 3.563 0.000 . 96 . 16 GLY H H 7.981 0.000 . 97 . 16 GLY N N 107.654 0.000 . 98 . 17 LYS HA H 3.139 0.000 . 99 . 17 LYS HB2 H 1.226 0.000 . 100 . 17 LYS HD2 H 1.610 0.000 . 101 . 17 LYS HG2 H 0.827 0.000 . 102 . 17 LYS H H 7.607 0.000 . 103 . 17 LYS N N 123.491 0.000 . 104 . 18 PHE HA H 4.290 0.000 . 105 . 18 PHE HB2 H 3.285 0.000 . 106 . 18 PHE HD1 H 7.237 0.000 1 107 . 18 PHE HD2 H 7.237 0.000 1 108 . 18 PHE HE1 H 7.160 0.000 1 109 . 18 PHE HE2 H 7.160 0.000 1 110 . 18 PHE H H 7.807 0.000 . 111 . 18 PHE HZ H 7.114 0.000 . 112 . 18 PHE N N 120.501 0.000 . 113 . 19 ALA HA H 3.660 0.000 . 114 . 19 ALA H H 8.211 0.000 . 115 . 19 ALA HB H 1.637 0.000 1 116 . 19 ALA N N 121.425 0.000 . 117 . 20 VAL HA H 3.057 0.000 . 118 . 20 VAL HB H 2.122 0.000 . 119 . 20 VAL H H 7.840 0.000 . 120 . 20 VAL HG1 H 1.201 0.000 1 121 . 20 VAL HG2 H 0.824 0.000 1 122 . 20 VAL N N 116.959 0.000 . 123 . 21 ASP HA H 4.334 0.000 . 124 . 21 ASP HB2 H 2.916 0.000 . 125 . 21 ASP HB3 H 2.709 0.000 . 126 . 21 ASP H H 8.546 0.000 . 127 . 21 ASP N N 121.010 0.000 . 128 . 22 GLU HA H 3.899 0.000 . 129 . 22 GLU HB2 H 1.652 0.000 . 130 . 22 GLU HB3 H 1.772 0.000 . 131 . 22 GLU H H 8.320 0.000 . 132 . 22 GLU N N 119.219 0.000 . 133 . 23 GLU HA H 3.877 0.000 . 134 . 23 GLU HB2 H 1.215 0.000 . 135 . 23 GLU HB3 H 1.081 0.000 . 136 . 23 GLU HG2 H 1.794 0.000 . 137 . 23 GLU H H 8.372 0.000 . 138 . 23 GLU N N 122.957 0.000 . 139 . 24 ASN HA H 4.636 0.000 . 140 . 24 ASN HB2 H 2.982 0.000 . 141 . 24 ASN HB3 H 2.723 0.000 . 142 . 24 ASN H H 8.756 0.000 . 143 . 24 ASN N N 122.663 0.000 . 144 . 25 LYS HA H 4.124 0.000 . 145 . 25 LYS HB2 H 1.969 0.000 . 146 . 25 LYS HD2 H 1.668 0.000 . 147 . 25 LYS HE2 H 2.946 0.000 . 148 . 25 LYS HG2 H 1.440 0.000 . 149 . 25 LYS H H 7.245 0.000 . 150 . 25 LYS N N 120.090 0.000 . 151 . 26 ILE HA H 3.921 0.000 . 152 . 26 ILE HB H 1.922 0.000 . 153 . 26 ILE HG12 H 1.647 0.000 . 154 . 26 ILE HG13 H 1.195 0.000 . 155 . 26 ILE H H 7.346 0.000 . 156 . 26 ILE HD1 H 0.875 0.000 1 157 . 26 ILE HG2 H 1.038 0.000 1 158 . 26 ILE N N 119.803 0.000 . 159 . 27 GLY HA2 H 4.136 0.000 . 160 . 27 GLY HA3 H 3.842 0.000 . 161 . 27 GLY H H 8.220 0.000 . 162 . 27 GLY N N 104.902 0.000 . 163 . 28 GLN HA H 4.013 0.000 . 164 . 28 GLN HB2 H 1.780 0.000 . 165 . 28 GLN HG2 H 2.003 0.000 . 166 . 28 GLN H H 6.855 0.000 . 167 . 28 GLN N N 119.638 0.000 . 168 . 29 TYR HA H 4.780 0.000 . 169 . 29 TYR HB2 H 3.505 0.000 . 170 . 29 TYR HB3 H 2.392 0.000 . 171 . 29 TYR HD1 H 7.153 0.000 1 172 . 29 TYR HD2 H 7.153 0.000 1 173 . 29 TYR HE1 H 7.170 0.000 1 174 . 29 TYR HE2 H 7.170 0.000 1 175 . 29 TYR H H 8.552 0.000 . 176 . 29 TYR N N 117.307 0.000 . 177 . 30 GLY HA2 H 4.150 0.000 . 178 . 30 GLY HA3 H 3.758 0.000 . 179 . 30 GLY H H 7.337 0.000 . 180 . 30 GLY N N 107.330 0.000 . 181 . 31 ARG HA H 4.300 0.000 . 182 . 31 ARG HB2 H 1.796 0.000 . 183 . 31 ARG HB3 H 1.690 0.000 . 184 . 31 ARG HD2 H 3.182 0.000 . 185 . 31 ARG HG2 H 1.523 0.000 . 186 . 31 ARG H H 8.451 0.000 . 187 . 31 ARG HE H 7.156 0.000 . 188 . 31 ARG NE N 115.143 0.000 . 189 . 31 ARG N N 123.728 0.000 . 190 . 32 LEU HA H 4.852 0.000 . 191 . 32 LEU HB2 H 1.744 0.000 . 192 . 32 LEU HB3 H 1.013 0.000 . 193 . 32 LEU HG H 1.586 0.000 . 194 . 32 LEU H H 9.615 0.000 . 195 . 32 LEU HD1 H 0.849 0.000 1 196 . 32 LEU HD2 H 0.301 0.000 1 197 . 32 LEU N N 130.486 0.000 . 198 . 33 THR HA H 4.537 0.000 . 199 . 33 THR HB H 4.023 0.000 . 200 . 33 THR H H 8.396 0.000 . 201 . 33 THR HG2 H 1.262 0.000 1 202 . 33 THR N N 118.001 0.000 . 203 . 34 PHE HA H 4.101 0.000 . 204 . 34 PHE HB2 H 3.088 0.000 . 205 . 34 PHE HB3 H 3.030 0.000 . 206 . 34 PHE HD1 H 7.070 0.000 1 207 . 34 PHE HD2 H 7.070 0.000 1 208 . 34 PHE HE1 H 7.246 0.000 1 209 . 34 PHE HE2 H 7.246 0.000 1 210 . 34 PHE H H 9.390 0.000 . 211 . 34 PHE HZ H 7.730 0.000 . 212 . 34 PHE N N 128.406 0.000 . 213 . 35 ASN HA H 4.854 0.000 . 214 . 35 ASN HB2 H 2.812 0.000 . 215 . 35 ASN HB3 H 2.596 0.000 . 216 . 35 ASN HD21 H 7.047 0.000 . 217 . 35 ASN HD22 H 6.949 0.000 . 218 . 35 ASN H H 8.451 0.000 . 219 . 35 ASN ND2 N 108.018 0.000 . 220 . 35 ASN N N 126.002 0.000 . 221 . 36 LYS HA H 4.440 0.000 . 222 . 36 LYS HB2 H 2.159 0.000 . 223 . 36 LYS HD2 H 1.786 0.000 . 224 . 36 LYS HG2 H 1.197 0.000 . 225 . 36 LYS H H 7.139 0.000 . 226 . 36 LYS N N 111.296 0.000 . 227 . 37 VAL HA H 5.117 0.000 . 228 . 37 VAL HB H 2.101 0.000 . 229 . 37 VAL H H 9.180 0.000 . 230 . 37 VAL HG1 H 1.373 0.000 1 231 . 37 VAL HG2 H 1.267 0.000 1 232 . 37 VAL N N 122.231 0.000 . 233 . 38 ILE HA H 4.901 0.000 . 234 . 38 ILE HB H 2.202 0.000 . 235 . 38 ILE HG12 H 2.205 0.000 . 236 . 38 ILE HG13 H 1.449 0.000 . 237 . 38 ILE H H 7.875 0.000 . 238 . 38 ILE HD1 H 0.787 0.000 1 239 . 38 ILE HG2 H 1.081 0.000 1 240 . 38 ILE N N 118.232 0.000 . 241 . 39 ARG HA H 4.407 0.000 . 242 . 39 ARG HB2 H 1.828 0.000 . 243 . 39 ARG HD2 H 3.335 0.000 . 244 . 39 ARG HG2 H 1.933 0.000 . 245 . 39 ARG H H 8.263 0.000 . 246 . 39 ARG HE H 7.423 0.000 . 247 . 39 ARG NE N 115.825 0.000 . 248 . 39 ARG N N 119.952 0.000 . 249 . 40 PRO HA H 4.848 0.000 . 250 . 40 PRO HB2 H 2.417 0.000 . 251 . 40 PRO HB3 H 1.953 0.000 . 252 . 41 CYS HA H 5.024 0.000 . 253 . 41 CYS HB2 H 3.058 0.000 . 254 . 41 CYS HB3 H 2.884 0.000 . 255 . 41 CYS HG H 2.106 0.000 . 256 . 41 CYS H H 9.190 0.000 . 257 . 41 CYS N N 125.796 0.000 . 258 . 42 MET HA H 5.861 0.000 . 259 . 42 MET HB2 H 1.891 0.000 . 260 . 42 MET HG2 H 2.464 0.000 . 261 . 42 MET HG3 H 2.271 0.000 . 262 . 42 MET H H 8.347 0.000 . 263 . 42 MET N N 124.013 0.000 . 264 . 43 LYS HA H 5.704 0.000 . 265 . 43 LYS HB2 H 1.732 0.000 . 266 . 43 LYS HB3 H 1.662 0.000 . 267 . 43 LYS HD2 H 1.458 0.000 . 268 . 43 LYS HE2 H 2.591 0.000 . 269 . 43 LYS HE3 H 2.448 0.000 . 270 . 43 LYS HG2 H 1.111 0.000 . 271 . 43 LYS HG3 H 0.859 0.000 . 272 . 43 LYS H H 9.761 0.000 . 273 . 43 LYS N N 123.919 0.000 . 274 . 44 LYS HA H 4.755 0.000 . 275 . 44 LYS HB2 H 0.744 0.000 . 276 . 44 LYS HB3 H 0.457 0.000 . 277 . 44 LYS HD2 H 0.592 0.000 . 278 . 44 LYS HE2 H 2.232 0.000 . 279 . 44 LYS HE3 H 2.074 0.000 . 280 . 44 LYS HG2 H 0.564 0.000 . 281 . 44 LYS H H 9.345 0.000 . 282 . 44 LYS N N 128.213 0.000 . 283 . 45 THR HA H 4.334 0.000 . 284 . 45 THR HB H 3.824 0.000 . 285 . 45 THR H H 8.596 0.000 . 286 . 45 THR HG2 H 0.562 0.000 1 287 . 45 THR N N 122.993 0.000 . 288 . 46 ILE HA H 4.105 0.000 . 289 . 46 ILE HB H 1.426 0.000 . 290 . 46 ILE HG12 H 1.182 0.000 . 291 . 46 ILE HG13 H 0.969 0.000 . 292 . 46 ILE H H 8.494 0.000 . 293 . 46 ILE HD1 H 0.611 0.000 1 294 . 46 ILE HG2 H 0.811 0.000 1 295 . 46 ILE N N 127.481 0.000 . 296 . 47 TYR HA H 4.894 0.000 . 297 . 47 TYR HB2 H 3.012 0.000 . 298 . 47 TYR HB3 H 2.701 0.000 . 299 . 47 TYR HD1 H 6.883 0.000 1 300 . 47 TYR HD2 H 6.883 0.000 1 301 . 47 TYR HE1 H 6.634 0.000 1 302 . 47 TYR HE2 H 6.634 0.000 1 303 . 47 TYR H H 8.749 0.000 . 304 . 47 TYR N N 127.213 0.000 . 305 . 48 GLU HA H 4.398 0.000 . 306 . 48 GLU HB2 H 1.996 0.000 . 307 . 48 GLU HB3 H 2.115 0.000 . 308 . 48 GLU HG2 H 2.410 0.000 . 309 . 48 GLU HG3 H 2.358 0.000 . 310 . 48 GLU H H 8.836 0.000 . 311 . 48 GLU N N 120.154 0.000 . 312 . 49 ASN HA H 4.757 0.000 . 313 . 49 ASN HB2 H 2.947 0.000 . 314 . 49 ASN HB3 H 2.824 0.000 . 315 . 49 ASN HD21 H 7.608 0.000 . 316 . 49 ASN HD22 H 6.847 0.000 . 317 . 49 ASN H H 8.541 0.000 . 318 . 49 ASN ND2 N 113.608 0.000 . 319 . 49 ASN N N 119.097 0.000 . 320 . 50 GLU HA H 4.325 0.000 . 321 . 50 GLU HB2 H 2.152 0.000 . 322 . 50 GLU HB3 H 1.935 0.000 . 323 . 50 GLU HG2 H 2.370 0.000 . 324 . 50 GLU H H 8.181 0.000 . 325 . 50 GLU N N 120.858 0.000 . 326 . 51 GLY HA2 H 4.001 0.000 . 327 . 51 GLY HA3 H 3.693 0.000 . 328 . 51 GLY H H 8.298 0.000 . 329 . 51 GLY N N 110.634 0.000 . 330 . 52 PHE HA H 4.462 0.000 . 331 . 52 PHE HB2 H 3.117 0.000 . 332 . 52 PHE HB3 H 2.925 0.000 . 333 . 52 PHE HD1 H 7.120 0.000 1 334 . 52 PHE HD2 H 7.120 0.000 1 335 . 52 PHE HE1 H 7.363 0.000 1 336 . 52 PHE HE2 H 7.363 0.000 1 337 . 52 PHE H H 7.917 0.000 . 338 . 52 PHE HZ H 7.342 0.000 . 339 . 52 PHE N N 119.518 0.000 . 340 . 53 ARG HA H 4.144 0.000 . 341 . 53 ARG HB2 H 1.765 0.000 . 342 . 53 ARG HD2 H 3.000 0.000 . 343 . 53 ARG HG2 H 1.377 0.000 . 344 . 53 ARG H H 8.262 0.000 . 345 . 53 ARG HE H 7.002 0.000 . 346 . 53 ARG NE N 115.819 0.000 . 347 . 53 ARG N N 120.844 0.000 . 348 . 54 GLU HA H 4.594 0.000 . 349 . 54 GLU HB2 H 2.034 0.000 . 350 . 54 GLU HG2 H 2.405 0.000 . 351 . 54 GLU H H 8.302 0.000 . 352 . 54 GLU N N 121.746 0.000 . 353 . 55 ILE HA H 3.543 0.000 . 354 . 55 ILE HB H 0.750 0.000 . 355 . 55 ILE HG12 H 0.433 0.000 . 356 . 55 ILE HG13 H 1.454 0.000 . 357 . 55 ILE H H 8.459 0.000 . 358 . 55 ILE HD1 H 0.726 0.000 1 359 . 55 ILE HG2 H 0.176 0.000 1 360 . 55 ILE N N 127.407 0.000 . 361 . 56 LYS HA H 4.405 0.000 . 362 . 56 LYS HB2 H 1.417 0.000 . 363 . 56 LYS HD2 H 1.587 0.000 . 364 . 56 LYS HE2 H 2.987 0.000 . 365 . 56 LYS HG2 H 1.420 0.000 . 366 . 56 LYS H H 9.080 0.000 . 367 . 56 LYS N N 127.857 0.000 . 368 . 57 GLY HA2 H 4.577 0.000 . 369 . 57 GLY HA3 H 3.611 0.000 . 370 . 57 GLY H H 7.694 0.000 . 371 . 57 GLY N N 108.041 0.000 . 372 . 58 TYR HA H 5.496 0.000 . 373 . 58 TYR HB2 H 2.625 0.000 . 374 . 58 TYR HB3 H 2.488 0.000 . 375 . 58 TYR HD1 H 7.056 0.000 1 376 . 58 TYR HD2 H 7.056 0.000 1 377 . 58 TYR HE1 H 6.813 0.000 1 378 . 58 TYR HE2 H 6.813 0.000 1 379 . 58 TYR H H 8.917 0.000 . 380 . 58 TYR N N 116.461 0.000 . 381 . 59 GLU HA H 5.451 0.000 . 382 . 59 GLU HB2 H 1.884 0.000 . 383 . 59 GLU HB3 H 1.825 0.000 . 384 . 59 GLU HG2 H 2.456 0.000 . 385 . 59 GLU H H 9.074 0.000 . 386 . 59 GLU N N 122.916 0.000 . 387 . 60 TYR HA H 5.964 0.000 . 388 . 60 TYR HB2 H 2.921 0.000 . 389 . 60 TYR HB3 H 2.774 0.000 . 390 . 60 TYR HD1 H 6.965 0.000 1 391 . 60 TYR HD2 H 6.965 0.000 1 392 . 60 TYR HE1 H 6.767 0.000 1 393 . 60 TYR HE2 H 6.767 0.000 1 394 . 60 TYR H H 9.717 0.000 . 395 . 60 TYR N N 122.754 0.000 . 396 . 61 GLN HA H 5.515 0.000 . 397 . 61 GLN HB2 H 1.587 0.000 . 398 . 61 GLN HB3 H 1.467 0.000 . 399 . 61 GLN HG2 H 1.882 0.000 . 400 . 61 GLN HG3 H 1.826 0.000 . 401 . 61 GLN H H 9.179 0.000 . 402 . 61 GLN N N 122.540 0.000 . 403 . 62 LEU HA H 5.318 0.000 . 404 . 62 LEU HB2 H 1.731 0.000 . 405 . 62 LEU HB3 H 1.626 0.000 . 406 . 62 LEU HG H 1.777 0.000 . 407 . 62 LEU H H 9.308 0.000 . 408 . 62 LEU HD1 H 0.975 0.000 1 409 . 62 LEU HD2 H 0.857 0.000 1 410 . 62 LEU N N 126.745 0.000 . 411 . 63 TYR HA H 5.039 0.000 . 412 . 63 TYR HB2 H 2.864 0.000 . 413 . 63 TYR HB3 H 2.633 0.000 . 414 . 63 TYR HD1 H 7.028 0.000 1 415 . 63 TYR HD2 H 7.028 0.000 1 416 . 63 TYR HE1 H 6.698 0.000 1 417 . 63 TYR HE2 H 6.698 0.000 1 418 . 63 TYR H H 9.711 0.000 . 419 . 63 TYR N N 124.384 0.000 . 420 . 64 VAL HA H 4.804 0.000 . 421 . 64 VAL HB H 1.926 0.000 . 422 . 64 VAL H H 9.145 0.000 . 423 . 64 VAL HG1 H 1.036 0.000 1 424 . 64 VAL N N 122.337 0.000 . 425 . 65 TYR HA H 5.589 0.000 . 426 . 65 TYR HB2 H 3.194 0.000 . 427 . 65 TYR HB3 H 2.788 0.000 . 428 . 65 TYR HD1 H 6.751 0.000 1 429 . 65 TYR HD2 H 6.751 0.000 1 430 . 65 TYR H H 9.456 0.000 . 431 . 65 TYR N N 128.008 0.000 . 432 . 66 ALA HA H 5.144 0.000 . 433 . 66 ALA H H 9.921 0.000 . 434 . 66 ALA HB H 1.407 0.000 1 435 . 66 ALA N N 128.702 0.000 . 436 . 67 SER HA H 4.201 0.000 . 437 . 67 SER HB2 H 4.356 0.000 . 438 . 67 SER HB3 H 4.110 0.000 . 439 . 67 SER H H 9.483 0.000 . 440 . 67 SER N N 118.521 0.000 . 441 . 68 ASP HA H 4.125 0.000 . 442 . 68 ASP HB2 H 3.210 0.000 . 443 . 68 ASP HB3 H 3.110 0.000 . 444 . 68 ASP H H 9.326 0.000 . 445 . 68 ASP N N 110.462 0.000 . 446 . 69 LYS HA H 4.617 0.000 . 447 . 69 LYS HB2 H 1.966 0.000 . 448 . 69 LYS HD2 H 1.218 0.000 . 449 . 69 LYS HE2 H 3.180 0.000 . 450 . 69 LYS HG2 H 1.479 0.000 . 451 . 69 LYS H H 8.301 0.000 . 452 . 69 LYS N N 121.969 0.000 . 453 . 70 LEU HA H 4.359 0.000 . 454 . 70 LEU HB2 H 1.993 0.000 . 455 . 70 LEU HG H 1.155 0.000 . 456 . 70 LEU H H 8.163 0.000 . 457 . 70 LEU HD1 H 0.679 0.000 1 458 . 70 LEU HD2 H 0.131 0.000 1 459 . 70 LEU N N 124.009 0.000 . 460 . 71 PHE HA H 4.841 0.000 . 461 . 71 PHE HB2 H 2.058 0.000 . 462 . 71 PHE HB3 H 1.748 0.000 . 463 . 71 PHE HD1 H 6.729 0.000 1 464 . 71 PHE HD2 H 6.729 0.000 1 465 . 71 PHE HE1 H 6.920 0.000 1 466 . 71 PHE HE2 H 6.920 0.000 1 467 . 71 PHE H H 9.012 0.000 . 468 . 71 PHE N N 124.538 0.000 . 469 . 72 ARG HA H 4.946 0.000 . 470 . 72 ARG HB2 H 1.690 0.000 . 471 . 72 ARG HB3 H 1.272 0.000 . 472 . 72 ARG HD2 H 2.712 0.000 . 473 . 72 ARG HG2 H 1.056 0.000 . 474 . 72 ARG HG3 H 1.005 0.000 . 475 . 72 ARG H H 8.725 0.000 . 476 . 72 ARG HE H 6.566 0.000 . 477 . 72 ARG NE N 114.429 0.000 . 478 . 72 ARG N N 121.007 0.000 . 479 . 73 ALA HA H 5.384 0.000 . 480 . 73 ALA H H 9.076 0.000 . 481 . 73 ALA HB H 1.266 0.000 1 482 . 73 ALA N N 128.226 0.000 . 483 . 74 ASP HA H 6.289 0.000 . 484 . 74 ASP HB2 H 3.002 0.000 . 485 . 74 ASP HB3 H 2.687 0.000 . 486 . 74 ASP H H 8.817 0.000 . 487 . 74 ASP N N 121.147 0.000 . 488 . 75 ILE HA H 5.318 0.000 . 489 . 75 ILE HB H 1.896 0.000 . 490 . 75 ILE HG12 H 1.760 0.000 . 491 . 75 ILE HG13 H 1.346 0.000 . 492 . 75 ILE H H 9.595 0.000 . 493 . 75 ILE HD1 H 1.082 0.000 1 494 . 75 ILE HG2 H 1.086 0.000 1 495 . 75 ILE N N 126.349 0.000 . 496 . 76 SER HA H 5.646 0.000 . 497 . 76 SER HB2 H 4.116 0.000 . 498 . 76 SER HB3 H 3.865 0.000 . 499 . 76 SER H H 9.586 0.000 . 500 . 76 SER N N 121.854 0.000 . 501 . 77 GLU HA H 5.317 0.000 . 502 . 77 GLU HB2 H 2.317 0.000 . 503 . 77 GLU HB3 H 2.058 0.000 . 504 . 77 GLU HG2 H 2.246 0.000 . 505 . 77 GLU H H 9.159 0.000 . 506 . 77 GLU N N 123.998 0.000 . 507 . 78 ASP HA H 4.824 0.000 . 508 . 78 ASP HB2 H 2.870 0.000 . 509 . 78 ASP HB3 H 2.805 0.000 . 510 . 78 ASP H H 8.699 0.000 . 511 . 78 ASP N N 128.290 0.000 . 512 . 79 TYR HA H 4.244 0.000 . 513 . 79 TYR HB2 H 2.763 0.000 . 514 . 79 TYR HB3 H 2.519 0.000 . 515 . 79 TYR HD1 H 7.010 0.000 1 516 . 79 TYR HD2 H 7.010 0.000 1 517 . 79 TYR HE1 H 6.932 0.000 1 518 . 79 TYR HE2 H 6.932 0.000 1 519 . 79 TYR H H 8.560 0.000 . 520 . 79 TYR N N 127.821 0.000 . 521 . 80 LYS HA H 4.012 0.000 . 522 . 80 LYS HB2 H 2.032 0.000 . 523 . 80 LYS HB3 H 1.982 0.000 . 524 . 80 LYS HD2 H 1.790 0.000 . 525 . 80 LYS HD3 H 1.649 0.000 . 526 . 80 LYS HE2 H 3.112 0.000 . 527 . 80 LYS HG2 H 1.477 0.000 . 528 . 80 LYS H H 8.420 0.000 . 529 . 80 LYS N N 117.798 0.000 . 530 . 81 THR HA H 4.389 0.000 . 531 . 81 THR HB H 4.407 0.000 . 532 . 81 THR H H 8.229 0.000 . 533 . 81 THR HG1 H 5.038 0.000 . 534 . 81 THR HG2 H 1.293 0.000 1 535 . 81 THR N N 107.358 0.000 . 536 . 82 ARG HA H 4.234 0.000 . 537 . 82 ARG HB2 H 2.187 0.000 . 538 . 82 ARG HB3 H 2.100 0.000 . 539 . 82 ARG HD2 H 3.235 0.000 . 540 . 82 ARG HD3 H 3.171 0.000 . 541 . 82 ARG HG2 H 1.599 0.000 . 542 . 82 ARG H H 7.788 0.000 . 543 . 82 ARG HE H 7.080 0.000 . 544 . 82 ARG NE N 115.881 0.000 . 545 . 82 ARG N N 116.361 0.000 . 546 . 83 GLY HA2 H 4.032 0.000 . 547 . 83 GLY HA3 H 3.707 0.000 . 548 . 83 GLY H H 8.361 0.000 . 549 . 83 GLY N N 107.823 0.000 . 550 . 84 ARG HA H 5.504 0.000 . 551 . 84 ARG HB2 H 1.007 0.000 . 552 . 84 ARG HD2 H 2.460 0.000 . 553 . 84 ARG HG2 H 1.550 0.000 . 554 . 84 ARG HG3 H 1.221 0.000 . 555 . 84 ARG H H 8.364 0.000 . 556 . 84 ARG HE H 7.082 0.000 . 557 . 84 ARG NE N 115.763 0.000 . 558 . 84 ARG N N 123.716 0.000 . 559 . 85 LYS HA H 4.853 0.000 . 560 . 85 LYS HB2 H 1.864 0.000 . 561 . 85 LYS HD2 H 1.736 0.000 . 562 . 85 LYS HE2 H 3.041 0.000 . 563 . 85 LYS HG2 H 1.475 0.000 . 564 . 85 LYS HG3 H 1.363 0.000 . 565 . 85 LYS H H 8.740 0.000 . 566 . 85 LYS N N 120.750 0.000 . 567 . 86 LEU HA H 4.756 0.000 . 568 . 86 LEU HB2 H 2.181 0.000 . 569 . 86 LEU HB3 H 1.128 0.000 . 570 . 86 LEU HG H 1.506 0.000 . 571 . 86 LEU H H 9.498 0.000 . 572 . 86 LEU HD1 H 1.267 0.000 1 573 . 86 LEU HD2 H 1.015 0.000 1 574 . 86 LEU N N 127.484 0.000 . 575 . 87 LEU HA H 4.538 0.000 . 576 . 87 LEU HB2 H 1.741 0.000 . 577 . 87 LEU HB3 H 1.630 0.000 . 578 . 87 LEU HG H 1.762 0.000 . 579 . 87 LEU H H 9.207 0.000 . 580 . 87 LEU HD1 H 0.933 0.000 1 581 . 87 LEU N N 129.888 0.000 . 582 . 88 ARG HA H 4.683 0.000 . 583 . 88 ARG HB2 H 1.964 0.000 . 584 . 88 ARG HD2 H 3.272 0.000 . 585 . 88 ARG HG2 H 1.707 0.000 . 586 . 88 ARG H H 7.780 0.000 . 587 . 88 ARG HE H 7.271 0.000 . 588 . 88 ARG NE N 115.238 0.000 . 589 . 88 ARG N N 115.449 0.000 . 590 . 89 PHE HA H 5.115 0.000 . 591 . 89 PHE HB2 H 3.396 0.000 . 592 . 89 PHE HB3 H 2.753 0.000 . 593 . 89 PHE HD1 H 6.827 0.000 1 594 . 89 PHE HD2 H 6.827 0.000 1 595 . 89 PHE HE1 H 5.967 0.000 1 596 . 89 PHE HE2 H 5.967 0.000 1 597 . 89 PHE H H 8.768 0.000 . 598 . 89 PHE HZ H 6.134 0.000 . 599 . 89 PHE N N 128.128 0.000 . 600 . 90 ASN HA H 5.613 0.000 . 601 . 90 ASN HB2 H 2.834 0.000 . 602 . 90 ASN HB3 H 2.679 0.000 . 603 . 90 ASN HD21 H 7.624 0.000 . 604 . 90 ASN HD22 H 6.920 0.000 . 605 . 90 ASN H H 8.829 0.000 . 606 . 90 ASN ND2 N 112.803 0.000 . 607 . 90 ASN N N 124.667 0.000 . 608 . 91 GLY HA2 H 4.408 0.000 . 609 . 91 GLY HA3 H 3.607 0.000 . 610 . 91 GLY H H 8.209 0.000 . 611 . 91 GLY N N 108.353 0.000 . 612 . 92 PRO HA H 4.525 0.000 . 613 . 92 PRO HB2 H 2.119 0.000 . 614 . 92 PRO HB3 H 1.935 0.000 . 615 . 92 PRO HD2 H 3.156 0.000 . 616 . 92 PRO HD3 H 2.950 0.000 . 617 . 93 VAL HA H 4.895 0.000 . 618 . 93 VAL HB H 2.300 0.000 . 619 . 93 VAL H H 8.622 0.000 . 620 . 93 VAL HG1 H 0.968 0.000 1 621 . 93 VAL HG2 H 0.705 0.000 1 622 . 93 VAL N N 119.299 0.000 . 623 . 94 PRO HD2 H 3.805 0.000 . 624 . 94 PRO HD3 H 3.606 0.000 . stop_ save_ ######################## # Coupling constants # ######################## save_JHNHA _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name MNEI _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 GLU H 4 GLU HA 10.74 . . . 2 3JHNHA 6 ILE H 6 ILE HA 9.94 . . . 3 3JHNHA 11 PHE H 11 PHE HA 3.91 . . . 4 3JHNHA 13 GLN H 13 GLN HA 4.68 . . . 5 3JHNHA 14 ASN H 14 ASN HA 4.38 . . . 6 3JHNHA 15 LEU H 15 LEU HA 4.87 . . . 7 3JHNHA 17 LYS H 17 LYS HA 3.48 . . . 8 3JHNHA 18 PHE H 18 PHE HA 3.82 . . . 9 3JHNHA 19 ALA H 19 ALA HA 3.38 . . . 10 3JHNHA 21 ASP H 21 ASP HA 3.67 . . . 11 3JHNHA 23 GLU H 23 GLU HA 4.81 . . . 12 3JHNHA 24 ASN H 24 ASN HA 3.82 . . . 13 3JHNHA 28 GLN H 28 GLN HA 4.42 . . . 14 3JHNHA 29 TYR H 29 TYR HA 9.47 . . . 15 3JHNHA 32 LEU H 32 LEU HA 8.96 . . . 16 3JHNHA 33 THR H 33 THR HA 8.96 . . . 17 3JHNHA 34 PHE H 34 PHE HA 3.15 . . . 18 3JHNHA 35 ASN H 35 ASN HA 11.13 . . . 19 3JHNHA 36 LYS H 36 LYS HA 4.11 . . . 20 3JHNHA 38 ILE H 38 ILE HA 10.15 . . . 21 3JHNHA 39 ARG H 39 ARG HA 5.15 . . . 22 3JHNHA 41 CYS H 41 CYS HA 9.42 . . . 23 3JHNHA 42 MET H 42 MET HA 9.32 . . . 24 3JHNHA 43 LYS H 43 LYS HA 9.52 . . . 25 3JHNHA 44 LYS H 44 LYS HA 10.37 . . . 26 3JHNHA 45 THR H 45 THR HA 8.61 . . . 27 3JHNHA 46 ILE H 46 ILE HA 8.71 . . . 28 3JHNHA 47 TYR H 47 TYR HA 9.79 . . . 29 3JHNHA 52 PHE H 52 PHE HA 9.04 . . . 30 3JHNHA 56 LYS H 56 LYS HA 10.62 . . . 31 3JHNHA 58 TYR H 58 TYR HA 10.67 . . . 32 3JHNHA 59 GLU H 59 GLU HA 9.77 . . . 33 3JHNHA 60 TYR H 60 TYR HA 10.15 . . . 34 3JHNHA 61 GLN H 61 GLN HA 9.87 . . . 35 3JHNHA 62 LEU H 62 LEU HA 9.78 . . . 36 3JHNHA 63 TYR H 63 TYR HA 10.70 . . . 37 3JHNHA 65 TYR H 65 TYR HA 8.66 . . . 38 3JHNHA 66 ALA H 66 ALA HA 9.00 . . . 39 3JHNHA 69 LYS H 69 LYS HA 9.33 . . . 40 3JHNHA 71 PHE H 71 PHE HA 9.69 . . . 41 3JHNHA 72 ARG H 72 ARG HA 9.48 . . . 42 3JHNHA 73 ALA H 73 ALA HA 9.86 . . . 43 3JHNHA 74 ASP H 74 ASP HA 10.63 . . . 44 3JHNHA 75 ILE H 75 ILE HA 10.13 . . . 45 3JHNHA 76 SER H 76 SER HA 9.66 . . . 46 3JHNHA 77 GLU H 77 GLU HA 8.84 . . . 47 3JHNHA 79 TYR H 79 TYR HA 3.93 . . . 48 3JHNHA 84 ARG H 84 ARG HA 10.21 . . . 49 3JHNHA 85 LYS H 85 LYS HA 9.45 . . . 50 3JHNHA 87 LEU H 87 LEU HA 9.48 . . . 51 3JHNHA 89 PHE H 89 PHE HA 8.52 . . . 52 3JHNHA 90 ASN H 90 ASN HA 9.35 . . . 53 3JHNHA 93 VAL H 93 VAL HA 9.69 . . . stop_ save_ save_JHAHB _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name MNEI _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHAHB 22 GLU HA 22 GLU HB2 5.9 . . . 2 3JHAHB 24 ASN HA 24 ASN HB2 8.7 . . . 3 3JHAHB 24 ASN HA 24 ASN HB3 4.6 . . . 4 3JHAHB 29 TYR HA 29 TYR HB3 10.3 . . . 5 3JHAHB 31 ARG HA 31 ARG HB2 9.6 . . . 6 3JHAHB 32 LEU HA 32 LEU HB2 11.2 . . . 7 3JHAHB 35 ASN HA 35 ASN HB2 8.0 . . . 8 3JHAHB 41 CYS HA 41 CYS HB3 8.5 . . . 9 3JHAHB 44 LYS HA 44 LYS HB3 13.1 . . . 10 3JHAHB 47 TYR HA 47 TYR HB2 7.0 . . . 11 3JHAHB 52 PHE HA 52 PHE HB2 7.2 . . . 12 3JHAHB 52 PHE HA 52 PHE HB3 8.8 . . . 13 3JHAHB 58 TYR HA 58 TYR HB2 6.1 . . . 14 3JHAHB 58 TYR HA 58 TYR HB3 11.1 . . . 15 3JHAHB 59 GLU HA 59 GLU HB2 10.2 . . . 16 3JHAHB 59 GLU HA 59 GLU HB3 6.5 . . . 17 3JHAHB 60 TYR HA 60 TYR HB2 6.0 . . . 18 3JHAHB 60 TYR HA 60 TYR HB3 10.8 . . . 19 3JHAHB 62 LEU HA 62 LEU HB2 5.7 . . . 20 3JHAHB 62 LEU HA 62 LEU HB3 11.8 . . . 21 3JHAHB 65 TYR HA 65 TYR HB3 9.9 . . . 22 3JHAHB 68 ASP HA 68 ASP HB3 9.1 . . . 23 3JHAHB 72 ARG HA 72 ARG HB2 10.0 . . . 24 3JHAHB 72 ARG HA 72 ARG HB3 6.2 . . . 25 3JHAHB 74 ASP HA 74 ASP HB2 7.7 . . . 26 3JHAHB 74 ASP HA 74 ASP HB3 10.5 . . . 27 3JHAHB 77 GLU HA 77 GLU HB2 10.5 . . . 28 3JHAHB 77 GLU HA 77 GLU HB3 7.2 . . . 29 3JHAHB 86 LEU HA 86 LEU HB2 10.8 . . . 30 3JHAHB 86 LEU HA 86 LEU HB3 7.2 . . . 31 3JHAHB 87 LEU HA 87 LEU HB2 10.8 . . . 32 3JHAHB 87 LEU HA 87 LEU HB3 6.6 . . . 33 3JHAHB 89 PHE HA 89 PHE HB2 10.5 . . . 34 3JHAHB 89 PHE HA 89 PHE HB3 6.2 . . . stop_ save_ save_JNHB _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name MNEI _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JNHB 5 ILE N 5 ILE HB -1.83 . . 1.0 2 3JNHB 8 ILE N 8 ILE HB -4.55 . . 1.0 3 3JNHB 11 PHE N 11 PHE HB2 -0.96 . . 1.0 4 3JNHB 11 PHE N 11 PHE HB3 -1.18 . . 1.0 5 3JNHB 12 THR N 12 THR HB -0.64 . . 1.0 6 3JNHB 14 ASN N 14 ASN HB2 -1.28 . . 1.0 7 3JNHB 14 ASN N 14 ASN HB3 -3.49 . . 1.0 8 3JNHB 24 ASN N 24 ASN HB2 -2.01 . . 1.0 9 3JNHB 24 ASN N 24 ASN HB3 -3.95 . . 1.0 10 3JNHB 26 ILE N 26 ILE HB -1.57 . . 1.0 11 3JNHB 29 TYR N 29 TYR HB2 -4.62 . . 1.0 12 3JNHB 29 TYR N 29 TYR HB3 -0.99 . . 1.0 13 3JNHB 32 LEU N 32 LEU HB2 -1.25 . . 1.0 14 3JNHB 32 LEU N 32 LEU HB3 -3.49 . . 1.0 15 3JNHB 35 ASN N 35 ASN HB2 -4.95 . . 1.0 16 3JNHB 35 ASN N 35 ASN HB3 -0.96 . . 1.0 17 3JNHB 38 ILE N 38 ILE HB -3.48 . . 1.0 18 3JNHB 41 CYS N 41 CYS HB2 -0.91 . . 1.0 19 3JNHB 41 CYS N 41 CYS HB3 -2.17 . . 1.0 20 3JNHB 52 PHE N 52 PHE HB2 -2.77 . . 1.0 21 3JNHB 52 PHE N 52 PHE HB3 -1.47 . . 1.0 22 3JNHB 67 SER N 67 SER HB3 -1.12 . . 1.0 23 3JNHB 71 PHE N 71 PHE HB2 -1.53 . . 1.0 24 3JNHB 71 PHE N 71 PHE HB3 -4.02 . . 1.0 25 3JNHB 75 ILE N 75 ILE HB -1.75 . . 1.0 26 3JNHB 76 SER N 76 SER HB2 -2.19 . . 1.0 27 3JNHB 76 SER N 76 SER HB3 -1.09 . . 1.0 stop_ save_