data_5840 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts assignments for Frenatin 3 in both Triflouroethanol/water and water ; _BMRB_accession_number 5840 _BMRB_flat_file_name bmr5840.str _Entry_type original _Submission_date 2003-06-22 _Accession_date 2003-06-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Contains a summary of the chemical shifts of the peptide frenatin 3 in both Trifluoroethanol/water (1:1 vol) and water ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bowie John H. . 2 Llewellyn Lyndon E. . 3 Doyle Jason . . 4 Wegener Kate L. . 5 Carver John A. . 6 Brinkworth Craig S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-18 original author . stop_ _Original_release_date 2003-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of frenatin 3, a neuronal nitric oxide synthase inhibitor from the giant tree frog, Litoria infrafrenata ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14579314 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brinkworth Craig S. . 2 Carver John A. . 3 Wegener Kate L. . 4 Doyle Jason . . 5 Llewellyn Lyndon E. . 6 Bowie John H. . stop_ _Journal_abbreviation Biopolymers _Journal_volume 70 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 424 _Page_last 434 _Year 2003 _Details . loop_ _Keyword 'amphibian peptides' 'nNOS inhibition' 'NMR spectroscopy' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Frenatin_3 _Saveframe_category molecular_system _Mol_system_name 'Frenatin 3' _Abbreviation_common 'Frenatin 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Frenatin 3' $Frenatin_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'nNOS inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Frenatin_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Frenatin 3' _Abbreviation_common 'Frenatin 3' _Molecular_mass 2179 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GLMSVLGHAVGNVLGGLFKP KS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 MET 4 SER 5 VAL 6 LEU 7 GLY 8 HIS 9 ALA 10 VAL 11 GLY 12 ASN 13 VAL 14 LEU 15 GLY 16 GLY 17 LEU 18 PHE 19 LYS 20 PRO 21 LYS 22 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 EMBL CAI77673 "frenatin 3 precursor [Litoria infrafrenata]" 100.00 68 100.00 100.00 2.42e-05 PRF 2208400C frenatin:ISOTYPE=3 100.00 22 100.00 100.00 1.09e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $Frenatin_3 'Giant Tree Frog' 61195 Eukaryota Metazoa Litoria Infrafrenata dermal 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 _Vendor_name _Details $Frenatin_3 vendor . . . . . 'Minotopes, Clayton Victoria, Australia' 'Synthetic peptide synthesised using standard methods' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Frenatin_3_in_TFE-water _Saveframe_category sample _Sample_type solution _Details ; NMR sample made up in 350 microliters of both water and deuterated Trifluorethanol, with a pH of 3.51 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frenatin_3 4.1 mM . H2O 50 % . 'Deuterated Trifluorethanol' 50 % . stop_ save_ save_Frenatin_3_in_water _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frenatin_3 4.1 mM . H2O 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_QF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name QF-COSY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_1D_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1D _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name QF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1D _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 3.51 0.1 n/a temperature 298 0.3 K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.05 0.1 n/a temperature 298 0.3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_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 trifluroethanol H 1 'methyl protons' ppm 3.918 internal direct spherical internal perpendicular trifluroethanol C 13 'methyl carbon' ppm 60.975 internal direct spherical internal perpendicular stop_ save_ save_chemical_shift_reference_2 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_Frenatin_3_in_TFE-water_cs _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Frenatin_3_in_TFE-water stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Frenatin 3' _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 4.05 0.03 1 2 . 1 GLY HA3 H 3.93 0.03 1 3 . 1 GLY C C 169.8 0.5 1 4 . 1 GLY CA C 42.1 0.5 1 5 . 2 LEU H H 8.69 0.03 1 6 . 2 LEU HA H 4.24 0.03 1 7 . 2 LEU HB2 H 1.74 0.03 4 8 . 2 LEU HB3 H 1.74 0.03 4 9 . 2 LEU HG H 1.74 0.03 4 10 . 2 LEU HD1 H 1.01 0.03 1 11 . 2 LEU HD2 H 0.98 0.03 1 12 . 2 LEU C C 176.7 0.5 1 13 . 2 LEU CA C 56.5 0.5 1 14 . 3 MET H H 8.54 0.03 1 15 . 3 MET HA H 4.42 0.03 1 16 . 3 MET HB2 H 2.16 0.03 1 17 . 3 MET HB3 H 2.16 0.03 1 18 . 3 MET HG2 H 2.73 0.03 1 19 . 3 MET HG3 H 2.64 0.03 1 20 . 3 MET HE H 2.12 0.03 1 21 . 3 MET C C 176.9 0.5 1 22 . 3 MET CA C 58.0 0.5 1 23 . 4 SER H H 7.96 0.03 1 24 . 4 SER HA H 4.43 0.03 1 25 . 4 SER HB2 H 4.08 0.03 1 26 . 4 SER HB3 H 4.08 0.03 1 27 . 4 SER C C 175.1 0.5 1 28 . 4 SER CA C 56.8 0.5 1 29 . 5 VAL H H 7.73 0.03 1 30 . 5 VAL HA H 3.91 0.03 1 31 . 5 VAL HB H 2.33 0.03 1 32 . 5 VAL HG1 H 1.13 0.03 1 33 . 5 VAL HG2 H 1.04 0.03 1 34 . 5 VAL C C 176.9 0.5 1 35 . 5 VAL CA C 63.6 0.5 1 36 . 6 LEU H H 8.30 0.03 1 37 . 6 LEU HA H 4.24 0.03 1 38 . 6 LEU HB2 H 1.82 0.03 1 39 . 6 LEU HB3 H 1.82 0.03 1 40 . 6 LEU HG H 1.70 0.03 1 41 . 6 LEU HD1 H 0.97 0.03 1 42 . 6 LEU HD2 H 0.94 0.03 1 43 . 6 LEU C C 177.1 0.5 1 44 . 6 LEU CA C 56.1 0.5 1 45 . 7 GLY H H 8.43 0.03 1 46 . 7 GLY HA2 H 3.89 0.03 1 47 . 7 GLY HA3 H 3.89 0.03 1 48 . 7 GLY C C 174.6 0.5 1 49 . 7 GLY CA C 45.8 0.5 1 50 . 8 HIS H H 7.98 0.03 1 51 . 8 HIS HA H 4.52 0.03 1 52 . 8 HIS HB2 H 3.42 0.03 1 53 . 8 HIS HB3 H 3.42 0.03 1 54 . 8 HIS HD2 H 7.43 0.03 1 55 . 8 HIS HE1 H 8.62 0.03 1 56 . 8 HIS C C 174.9 0.5 1 57 . 8 HIS CA C 62.2 0.5 1 58 . 9 ALA H H 8.33 0.03 1 59 . 9 ALA HA H 4.29 0.03 1 60 . 9 ALA HB H 1.64 0.03 1 61 . 9 ALA C C 178.3 0.5 1 62 . 9 ALA CA C 53.8 0.5 1 63 . 10 VAL H H 8.49 0.03 1 64 . 10 VAL HA H 3.84 0.03 1 65 . 10 VAL HB H 2.19 0.03 1 66 . 10 VAL HG1 H 1.11 0.03 1 67 . 10 VAL HG2 H 1.01 0.03 1 68 . 10 VAL C C 177.0 0.5 1 69 . 10 VAL CA C 64.4 0.5 1 70 . 11 GLY H H 8.13 0.03 1 71 . 11 GLY HA2 H 3.96 0.03 1 72 . 11 GLY HA3 H 3.88 0.03 1 73 . 11 GLY C C 176.0 0.5 1 74 . 11 GLY CA C 45.8 0.5 1 75 . 12 ASN H H 7.99 0.03 1 76 . 12 ASN HA H 4.67 0.03 1 77 . 12 ASN HB2 H 3.00 0.03 1 78 . 12 ASN HB3 H 2.88 0.03 1 79 . 12 ASN HD21 H 7.37 0.03 1 80 . 12 ASN HD22 H 6.67 0.03 1 81 . 12 ASN C C 175.2 0.5 1 82 . 12 ASN CA C 54.1 0.5 1 83 . 13 VAL H H 7.98 0.03 1 84 . 13 VAL HA H 3.91 0.03 1 85 . 13 VAL HB H 2.33 0.03 1 86 . 13 VAL HG1 H 1.13 0.03 1 87 . 13 VAL HG2 H 1.03 0.03 1 88 . 13 VAL C C 177.0 0.5 1 89 . 13 VAL CA C 64.6 0.5 1 90 . 14 LEU H H 8.45 0.03 1 91 . 14 LEU HA H 4.24 0.03 1 92 . 14 LEU HB2 H 1.87 0.03 1 93 . 14 LEU HB3 H 1.87 0.03 1 94 . 14 LEU HG H 1.63 0.03 1 95 . 14 LEU HD1 H 0.94 0.03 1 96 . 14 LEU HD2 H 0.94 0.03 1 97 . 14 LEU C C 174.7 0.5 1 98 . 14 LEU CA C 55.9 0.5 1 99 . 15 GLY H H 8.16 0.03 1 100 . 15 GLY HA2 H 3.99 0.03 1 101 . 15 GLY HA3 H 3.99 0.03 1 102 . 15 GLY C C 174.4 0.5 1 103 . 15 GLY CA C 45.4 0.5 1 104 . 16 GLY H H 7.89 0.03 1 105 . 16 GLY HA2 H 4.11 0.03 1 106 . 16 GLY HA3 H 3.96 0.03 1 107 . 16 GLY C C 173.8 0.5 1 108 . 16 GLY CA C 44.7 0.5 1 109 . 17 LEU H H 7.83 0.03 1 110 . 17 LEU HA H 4.22 0.03 1 111 . 17 LEU HB2 H 1.63 0.03 1 112 . 17 LEU HB3 H 1.63 0.03 1 113 . 17 LEU HG H 1.29 0.03 1 114 . 17 LEU HD1 H 0.88 0.03 1 115 . 17 LEU HD2 H 0.81 0.03 1 116 . 17 LEU C C 176.6 0.5 1 117 . 17 LEU CA C 55.4 0.5 1 118 . 18 PHE H H 7.84 0.03 1 119 . 18 PHE HA H 4.68 0.03 1 120 . 18 PHE HB2 H 3.32 0.03 1 121 . 18 PHE HB3 H 3.02 0.03 1 122 . 18 PHE HD1 H 7.27 0.03 1 123 . 18 PHE HD2 H 7.27 0.03 1 124 . 18 PHE HE1 H 7.32 0.03 1 125 . 18 PHE HE2 H 7.32 0.03 1 126 . 18 PHE HZ H 7.31 0.03 1 127 . 18 PHE C C 174.0 0.5 1 128 . 18 PHE CA C 56.4 0.5 1 129 . 19 LYS H H 7.65 0.03 1 130 . 19 LYS HA H 4.65 0.03 1 131 . 19 LYS HB2 H 1.89 0.03 1 132 . 19 LYS HB3 H 1.89 0.03 1 133 . 19 LYS HG2 H 1.56 0.03 1 134 . 19 LYS HG3 H 1.56 0.03 1 135 . 19 LYS HD2 H 1.78 0.03 1 136 . 19 LYS HD3 H 1.78 0.03 1 137 . 19 LYS HE2 H 3.10 0.03 1 138 . 19 LYS HE3 H 3.10 0.03 1 139 . 19 LYS HZ H 7.61 0.03 5 140 . 19 LYS C C 173.0 0.5 1 141 . 19 LYS CA C 53.1 0.5 1 142 . 20 PRO HA H 4.48 0.03 1 143 . 20 PRO HB2 H 2.38 0.03 1 144 . 20 PRO HB3 H 2.02 0.03 1 145 . 20 PRO HG2 H 2.17 0.03 1 146 . 20 PRO HG3 H 2.12 0.03 1 147 . 20 PRO HD2 H 3.83 0.03 1 148 . 20 PRO HD3 H 3.69 0.03 1 149 . 20 PRO C C 175.3 0.5 1 150 . 20 PRO CA C 55.2 0.5 1 151 . 21 LYS H H 8.22 0.03 1 152 . 21 LYS HA H 4.48 0.03 1 153 . 21 LYS HB2 H 2.00 0.03 1 154 . 21 LYS HB3 H 2.00 0.03 1 155 . 21 LYS HG2 H 1.59 0.03 1 156 . 21 LYS HG3 H 1.59 0.03 1 157 . 21 LYS HD2 H 1.87 0.03 1 158 . 21 LYS HD3 H 1.80 0.03 1 159 . 21 LYS HE2 H 3.11 0.03 1 160 . 21 LYS HE3 H 3.11 0.03 1 161 . 21 LYS HZ H 7.61 0.03 5 162 . 21 LYS C C 174.7 0.5 1 163 . 21 LYS CA C 59.7 0.5 1 164 . 22 SER H H 8.07 0.03 1 165 . 22 SER HA H 4.52 0.03 1 166 . 22 SER HB2 H 4.06 0.03 1 167 . 22 SER HB3 H 3.94 0.03 1 168 . 22 SER C C 175.1 0.5 1 169 . 22 SER CA C 57.0 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 9 '8,7' '161,161,161,139,139,139' stop_ save_ save_Frenatin_3_in_water_cs _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Frenatin_3_in_water stop_ _Sample_conditions_label $sample_cond_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'Frenatin 3' _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 3.92 0.03 1 2 . 1 GLY HA3 H 3.92 0.03 1 3 . 2 LEU H H 8.71 0.03 1 4 . 2 LEU HA H 4.26 0.03 1 5 . 2 LEU HB2 H 1.66 0.03 4 6 . 2 LEU HB3 H 1.66 0.03 4 7 . 2 LEU HG H 1.66 0.03 4 8 . 2 LEU HD1 H 0.93 0.03 1 9 . 2 LEU HD2 H 0.93 0.03 1 10 . 3 MET H H 8.56 0.03 1 11 . 3 MET HA H 4.43 0.03 1 12 . 3 MET HB2 H 2.09 0.03 1 13 . 3 MET HB3 H 2.09 0.03 1 14 . 3 MET HG2 H 2.66 0.03 1 15 . 3 MET HG3 H 2.58 0.03 1 16 . 3 MET HE H 2.18 0.03 1 17 . 4 SER H H 8.09 0.03 1 18 . 4 SER HA H 4.43 0.03 1 19 . 4 SER HB2 H 3.95 0.03 1 20 . 4 SER HB3 H 3.95 0.03 1 21 . 5 VAL H H 7.91 0.03 1 22 . 5 VAL HA H 4.01 0.03 1 23 . 5 VAL HB H 2.20 0.03 1 24 . 5 VAL HG1 H 0.99 0.03 1 25 . 5 VAL HG2 H 0.99 0.03 1 26 . 6 LEU H H 8.29 0.03 1 27 . 6 LEU HA H 4.23 0.03 1 28 . 6 LEU HB2 H 1.76 0.03 1 29 . 6 LEU HB3 H 1.76 0.03 1 30 . 6 LEU HG H 1.61 0.03 1 31 . 6 LEU HD1 H 0.90 0.03 1 32 . 6 LEU HD2 H 0.90 0.03 1 33 . 7 GLY H H 8.33 0.03 1 34 . 7 GLY HA2 H 3.92 0.03 1 35 . 7 GLY HA3 H 3.81 0.03 1 36 . 8 HIS H H 8.10 0.03 1 37 . 8 HIS HA H 4.60 0.03 1 38 . 8 HIS HB2 H 3.35 0.03 1 39 . 8 HIS HB3 H 3.27 0.03 1 40 . 8 HIS HD2 H 7.36 0.03 1 41 . 8 HIS HE1 H 8.62 0.03 1 42 . 9 ALA H H 8.30 0.03 1 43 . 9 ALA HA H 4.33 0.03 1 44 . 9 ALA HB H 1.50 0.03 1 45 . 10 VAL H H 8.29 0.03 1 46 . 10 VAL HA H 3.96 0.03 1 47 . 10 VAL HB H 2.14 0.03 1 48 . 10 VAL HG1 H 1.03 0.03 1 49 . 10 VAL HG2 H 0.99 0.03 1 50 . 11 GLY H H 8.25 0.03 1 51 . 11 GLY HA2 H 3.95 0.03 1 52 . 11 GLY HA3 H 3.87 0.03 1 53 . 12 ASN H H 8.14 0.03 1 54 . 12 ASN HA H 4.68 0.03 1 55 . 12 ASN HB2 H 2.84 0.03 1 56 . 12 ASN HB3 H 2.84 0.03 1 57 . 12 ASN HD21 H 7.49 0.03 1 58 . 12 ASN HD22 H 6.80 0.03 1 59 . 13 VAL H H 7.99 0.03 1 60 . 13 VAL HA H 4.00 0.03 1 61 . 13 VAL HB H 2.19 0.03 1 62 . 13 VAL HG1 H 1.00 0.03 1 63 . 13 VAL HG2 H 0.96 0.03 1 64 . 14 LEU H H 8.30 0.03 1 65 . 14 LEU HA H 4.26 0.03 1 66 . 14 LEU HB2 H 1.77 0.03 1 67 . 14 LEU HB3 H 1.77 0.03 1 68 . 14 LEU HG H 1.62 0.03 1 69 . 14 LEU HD1 H 0.89 0.03 1 70 . 14 LEU HD2 H 0.89 0.03 1 71 . 15 GLY H H 8.18 0.03 1 72 . 15 GLY HA2 H 3.95 0.03 1 73 . 15 GLY HA3 H 3.95 0.03 1 74 . 16 GLY H H 8.30 0.03 1 75 . 16 GLY HA2 H 4.02 0.03 1 76 . 16 GLY HA3 H 3.90 0.03 1 77 . 17 LEU H H 7.83 0.03 1 78 . 17 LEU HA H 4.23 0.03 1 79 . 17 LEU HB2 H 1.54 0.03 4 80 . 17 LEU HB3 H 1.31 0.03 1 81 . 17 LEU HG H 1.54 0.03 4 82 . 17 LEU HD1 H 0.85 0.03 1 83 . 17 LEU HD2 H 0.79 0.03 1 84 . 18 PHE H H 7.91 0.03 1 85 . 18 PHE HA H 4.65 0.03 1 86 . 18 PHE HB2 H 3.20 0.03 1 87 . 18 PHE HB3 H 2.98 0.03 1 88 . 18 PHE HD1 H 7.28 0.03 1 89 . 18 PHE HD2 H 7.28 0.03 1 90 . 18 PHE HE1 H 7.35 0.03 1 91 . 18 PHE HE2 H 7.35 0.03 1 92 . 18 PHE HZ H 7.32 0.03 3 93 . 19 LYS H H 7.84 0.03 1 94 . 19 LYS HA H 4.62 0.03 1 95 . 19 LYS HB2 H 1.82 0.03 1 96 . 19 LYS HB3 H 1.73 0.03 1 97 . 19 LYS HG2 H 1.46 0.03 1 98 . 19 LYS HG3 H 1.46 0.03 1 99 . 19 LYS HD2 H 1.78 0.03 1 100 . 19 LYS HD3 H 1.78 0.03 1 101 . 19 LYS HE2 H 3.03 0.03 1 102 . 19 LYS HE3 H 3.03 0.03 1 103 . 19 LYS HZ H 7.58 0.03 1 104 . 20 PRO HB2 H 2.34 0.03 1 105 . 20 PRO HB3 H 2.00 0.03 1 106 . 20 PRO HG2 H 2.07 0.03 1 107 . 20 PRO HG3 H 2.07 0.03 1 108 . 20 PRO HD2 H 3.72 0.03 1 109 . 20 PRO HD3 H 3.64 0.03 1 110 . 21 LYS H H 8.37 0.03 1 111 . 21 LYS HA H 4.36 0.03 1 112 . 21 LYS HB2 H 1.92 0.03 1 113 . 21 LYS HB3 H 1.82 0.03 1 114 . 21 LYS HG2 H 1.52 0.03 1 115 . 21 LYS HG3 H 1.52 0.03 1 116 . 21 LYS HD2 H 1.74 0.03 1 117 . 21 LYS HD3 H 1.74 0.03 1 118 . 21 LYS HE2 H 3.04 0.03 1 119 . 21 LYS HE3 H 3.04 0.03 1 120 . 21 LYS HZ H 7.58 0.03 1 121 . 22 SER H H 7.97 0.03 1 122 . 22 SER HA H 4.32 0.03 1 123 . 22 SER HB2 H 3.89 0.03 1 124 . 22 SER HB3 H 3.89 0.03 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 7 '6,5' '81,79' stop_ save_