data_4067 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H and Partial 13C Resonance Assignments at 37 and 22 C for Brazzein, an Intensely Sweet Protein ; _BMRB_accession_number 4067 _BMRB_flat_file_name bmr4067.str _Entry_type original _Submission_date 1997-10-20 _Accession_date 1997-12-23 _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 Caldwell Jane E. . 2 Abildgaard Frits . . 3 Ming Ding . . 4 Hellekant Goran . . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1019 "13C chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' 1998-02-25 reformat BMRB 'converted to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Caldwell, J. E., Abildgaard, F., Ming, D., Hellekant, G., and Markley, J. L., "Complete 1H and Partial 13C Resonance Assignments at 37 and 22 C for Brazzein, an Intensely Sweet Protein," J. Biomol. NMR 11, 231-232 (1998). ; _Citation_title ; Complete 1H and Partial 13C Resonance Assignments at 37 and 22 C for Brazzein, an Intensely Sweet Protein ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98344242 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Caldwell Jane E. . 2 Abildgaard Frits . . 3 Ming Ding . . 4 Hellekant Goran . . 5 Markley John L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 11 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 231 _Page_last 232 _Year 1998 _Details . loop_ _Keyword brazzien NMR 'sweet protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_brazzein _Saveframe_category molecular_system _Mol_system_name brazzein _Abbreviation_common brazzein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label brazzein $brazzein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Elicits intense sweet-tasting response' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_brazzein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common brazzein _Molecular_mass 6474 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; XDKCKKVYENYPVSKCQLAN QCNYDCKLDKHARSGECFYD EKRNLQCICDYCEY ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ASP 3 LYS 4 CYS 5 LYS 6 LYS 7 VAL 8 TYR 9 GLU 10 ASN 11 TYR 12 PRO 13 VAL 14 SER 15 LYS 16 CYS 17 GLN 18 LEU 19 ALA 20 ASN 21 GLN 22 CYS 23 ASN 24 TYR 25 ASP 26 CYS 27 LYS 28 LEU 29 ASP 30 LYS 31 HIS 32 ALA 33 ARG 34 SER 35 GLY 36 GLU 37 CYS 38 PHE 39 TYR 40 ASP 41 GLU 42 LYS 43 ARG 44 ASN 45 LEU 46 GLN 47 CYS 48 ILE 49 CYS 50 ASP 51 TYR 52 CYS 53 GLU 54 TYR 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 16215 wt-brazzein 98.15 53 100.00 100.00 3.42e-28 BMRB 16978 CKR-brazzein 92.59 106 98.00 100.00 6.58e-25 BMRB 18710 entity 98.15 53 100.00 100.00 3.42e-28 PDB 1BRZ "Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures" 96.30 54 100.00 100.00 1.98e-27 PDB 2BRZ "Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure" 96.30 54 100.00 100.00 1.98e-27 PDB 2KGQ "Refined Solution Structure Of Des-pyro Glu Brazzein" 96.30 53 100.00 100.00 1.94e-27 PDB 2KYQ "1h, 15n, 13c Chemical Shifts And Structure Of Ckr-Brazzein" 90.74 53 97.96 100.00 5.14e-25 PDB 2LY5 "Refined Solution Structure Of Recombinant Brazzein" 96.30 53 100.00 100.00 1.94e-27 PDB 2LY6 "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" 96.30 53 100.00 100.00 1.94e-27 PDB 4HE7 "Crystal Structure Of Brazzein" 98.15 54 100.00 100.00 3.50e-28 GB ACK76425 "brazzein [synthetic construct]" 98.15 54 100.00 100.00 2.91e-28 GB AGM38242 "brazzein [synthetic construct]" 98.15 54 100.00 100.00 2.61e-28 SP P56552 "RecName: Full=Defensin-like protein; AltName: Full=Brazzein" 98.15 54 100.00 100.00 2.91e-28 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:29:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Tissue _Details $brazzein 'Joublie fruit' 43545 Eukaryota Viridiplantae Pentadiplandra brazzeana fruit pulp ; Isolated from the aqueous fraction of the pulp of the fruit of Pentadiplandra brazzeana Baillon. ; 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 $brazzein 'purified from natural source' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $brazzein . mM 0.8 2 . 'sodium azide' 1 mM . . . DSS 0.1 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $brazzein . mM 1 4 . 'succinic-d4 acid' 50 mM . . '[U-99% 2H]' DSS 0.1 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $brazzein 8 mM . 'succinic-d4 acid' 50 mM '[U-99% 2H]' DSS 0.1 mM . 'sodium azide' 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM600 _Field_strength 600 _Details . save_ save_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX600 _Field_strength 600 _Details . save_ save_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX750 _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_Gradient_enhanced_1H,13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Gradient enhanced 1H,13C HSQC' _Sample_label $sample_2 save_ save_nmr_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name 'Gradient enhanced 1H,13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 0.05 n/a temperature 310 2 K stop_ save_ save_conditions_set_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.2 0.05 n/a temperature 310 2 K stop_ save_ save_conditions_set_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.2 0.05 n/a temperature 295 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 methyl ppm 0.00 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 methyl ppm 0.00 internal direct . . . . $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_assignment_brazzein_ph37310asn _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_set_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name brazzein _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 PCA HA H 4.37 0.01 1 2 . 1 PCA HB2 H 2.06 0.01 2 3 . 1 PCA HB3 H 2.54 0.01 2 4 . 1 PCA HG2 H 2.43 0.01 1 5 . 1 PCA HG3 H 2.43 0.01 1 6 . 2 ASP HA H 4.63 0.01 1 7 . 2 ASP HB2 H 2.73 0.01 2 8 . 2 ASP HB3 H 2.87 0.01 2 9 . 2 ASP H H 8.53 0.01 1 10 . 3 LYS HA H 4.32 0.01 1 11 . 3 LYS HB2 H 1.79 0.01 2 12 . 3 LYS HB3 H 1.90 0.01 2 13 . 3 LYS HG2 H 1.43 0.01 1 14 . 3 LYS HG3 H 1.43 0.01 1 15 . 3 LYS HD2 H 1.70 0.01 1 16 . 3 LYS HD3 H 1.70 0.01 1 17 . 3 LYS HE2 H 2.96 0.01 1 18 . 3 LYS HE3 H 2.96 0.01 1 19 . 3 LYS H H 8.49 0.01 1 20 . 4 CYS HA H 4.66 0.01 1 21 . 4 CYS HB2 H 3.26 0.01 2 22 . 4 CYS HB3 H 3.07 0.01 2 23 . 4 CYS H H 8.50 0.01 1 24 . 5 LYS HA H 5.53 0.01 1 25 . 5 LYS HB2 H 1.74 0.01 1 26 . 5 LYS HB3 H 1.74 0.01 1 27 . 5 LYS HG2 H 1.33 0.01 2 28 . 5 LYS HG3 H 1.23 0.01 2 29 . 5 LYS HD2 H 1.49 0.01 1 30 . 5 LYS HD3 H 1.49 0.01 1 31 . 5 LYS HE2 H 2.86 0.01 1 32 . 5 LYS HE3 H 2.86 0.01 1 33 . 5 LYS H H 7.96 0.01 1 34 . 6 LYS HA H 4.77 0.01 1 35 . 6 LYS HB2 H 1.80 0.01 2 36 . 6 LYS HB3 H 1.90 0.01 2 37 . 6 LYS HG2 H 1.37 0.01 1 38 . 6 LYS HG3 H 1.37 0.01 1 39 . 6 LYS HD2 H 1.49 0.01 2 40 . 6 LYS HD3 H 1.66 0.01 2 41 . 6 LYS HE2 H 2.80 0.01 1 42 . 6 LYS HE3 H 2.80 0.01 1 43 . 6 LYS H H 8.94 0.01 1 44 . 6 LYS HZ H 8.63 0.01 1 45 . 7 VAL HA H 3.96 0.01 1 46 . 7 VAL HB H 2.02 0.01 1 47 . 7 VAL HG1 H 0.89 0.01 2 48 . 7 VAL HG2 H 1.03 0.01 2 49 . 7 VAL H H 8.88 0.01 1 50 . 8 TYR HA H 4.43 0.01 1 51 . 8 TYR HB2 H 3.10 0.01 2 52 . 8 TYR HB3 H 2.71 0.01 2 53 . 8 TYR HD1 H 6.90 0.01 3 54 . 8 TYR HD2 H 6.90 0.01 3 55 . 8 TYR HE1 H 6.80 0.01 3 56 . 8 TYR HE2 H 6.80 0.01 3 57 . 8 TYR H H 9.23 0.01 1 58 . 9 GLU HA H 4.18 0.01 1 59 . 9 GLU HB2 H 2.03 0.01 2 60 . 9 GLU HB3 H 2.11 0.01 2 61 . 9 GLU HG2 H 2.49 0.01 2 62 . 9 GLU HG3 H 2.56 0.01 2 63 . 9 GLU H H 8.94 0.01 1 64 . 10 ASN HA H 4.39 0.01 1 65 . 10 ASN HB2 H 3.10 0.01 2 66 . 10 ASN HB3 H 3.03 0.01 2 67 . 10 ASN H H 9.34 0.01 1 68 . 10 ASN HD21 H 7.59 0.01 2 69 . 10 ASN HD22 H 6.94 0.01 2 70 . 11 TYR HA H 4.18 0.01 1 71 . 11 TYR HB2 H 2.83 0.01 2 72 . 11 TYR HB3 H 2.72 0.01 2 73 . 11 TYR H H 7.52 0.01 1 74 . 12 PRO HA H 4.45 0.01 1 75 . 12 PRO HB2 H 2.08 0.01 2 76 . 12 PRO HB3 H 1.74 0.01 2 77 . 12 PRO HG2 H 1.61 0.01 2 78 . 12 PRO HG3 H 1.75 0.01 2 79 . 12 PRO HD2 H 3.52 0.01 2 80 . 12 PRO HD3 H 2.14 0.01 2 81 . 13 VAL HA H 3.79 0.01 1 82 . 13 VAL HB H 2.21 0.01 1 83 . 13 VAL HG1 H 1.10 0.01 1 84 . 13 VAL HG2 H 1.10 0.01 1 85 . 13 VAL H H 8.16 0.01 1 86 . 14 SER HA H 4.14 0.01 1 87 . 14 SER HB2 H 3.82 0.01 2 88 . 14 SER HB3 H 3.87 0.01 2 89 . 14 SER H H 8.44 0.01 1 90 . 15 LYS HA H 4.07 0.01 1 91 . 15 LYS HB2 H 1.82 0.01 2 92 . 15 LYS HB3 H 1.93 0.01 2 93 . 15 LYS HG2 H 1.20 0.01 2 94 . 15 LYS HG3 H 1.41 0.01 2 95 . 15 LYS HD2 H 1.30 0.01 2 96 . 15 LYS HD3 H 1.46 0.01 2 97 . 15 LYS HE2 H 2.69 0.01 2 98 . 15 LYS HE3 H 2.73 0.01 2 99 . 15 LYS H H 7.83 0.01 1 100 . 16 CYS HA H 4.77 0.01 1 101 . 16 CYS HB2 H 3.22 0.01 2 102 . 16 CYS HB3 H 3.01 0.01 2 103 . 16 CYS H H 7.89 0.01 1 104 . 17 GLN HA H 4.23 0.01 1 105 . 17 GLN HB2 H 2.03 0.01 2 106 . 17 GLN HB3 H 2.26 0.01 2 107 . 17 GLN HG2 H 2.38 0.01 2 108 . 17 GLN HG3 H 2.43 0.01 2 109 . 17 GLN H H 7.43 0.01 1 110 . 18 LEU HA H 4.53 0.01 1 111 . 18 LEU HB2 H 1.93 0.01 2 112 . 18 LEU HB3 H 1.59 0.01 2 113 . 18 LEU HG H 1.69 0.01 1 114 . 18 LEU HD1 H 0.93 0.01 2 115 . 18 LEU HD2 H 0.89 0.01 2 116 . 18 LEU H H 7.28 0.01 1 117 . 19 ALA HA H 4.13 0.01 1 118 . 19 ALA HB H 1.39 0.01 1 119 . 19 ALA H H 8.63 0.01 1 120 . 20 ASN HA H 4.69 0.01 1 121 . 20 ASN HB2 H 2.79 0.01 2 122 . 20 ASN HB3 H 2.97 0.01 2 123 . 20 ASN H H 9.04 0.01 1 124 . 20 ASN HD21 H 7.61 0.01 2 125 . 20 ASN HD22 H 7.07 0.01 2 126 . 21 GLN HA H 3.88 0.01 1 127 . 21 GLN HB2 H 2.42 0.01 2 128 . 21 GLN HB3 H 2.08 0.01 2 129 . 21 GLN HG2 H 2.64 0.01 2 130 . 21 GLN HG3 H 2.25 0.01 2 131 . 21 GLN H H 7.66 0.01 1 132 . 21 GLN HE21 H 7.93 0.01 2 133 . 21 GLN HE22 H 6.75 0.01 2 134 . 22 CYS HA H 4.29 0.01 1 135 . 22 CYS HB2 H 2.54 0.01 2 136 . 22 CYS HB3 H 2.86 0.01 2 137 . 22 CYS H H 8.63 0.01 1 138 . 23 ASN HA H 3.84 0.01 1 139 . 23 ASN HB2 H 2.73 0.01 2 140 . 23 ASN HB3 H 3.03 0.01 2 141 . 23 ASN H H 7.99 0.01 1 142 . 23 ASN HD21 H 7.43 0.01 2 143 . 23 ASN HD22 H 6.75 0.01 2 144 . 24 TYR HA H 3.97 0.01 1 145 . 24 TYR HB2 H 3.13 0.01 2 146 . 24 TYR HB3 H 3.19 0.01 2 147 . 24 TYR HD1 H 7.18 0.01 3 148 . 24 TYR HD2 H 7.18 0.01 3 149 . 24 TYR HE1 H 6.85 0.01 3 150 . 24 TYR HE2 H 6.85 0.01 3 151 . 24 TYR H H 8.17 0.01 1 152 . 25 ASP HA H 4.69 0.01 1 153 . 25 ASP HB2 H 3.16 0.01 2 154 . 25 ASP HB3 H 2.84 0.01 2 155 . 25 ASP H H 9.19 0.01 1 156 . 26 CYS HA H 4.12 0.01 1 157 . 26 CYS HB2 H 2.88 0.01 2 158 . 26 CYS HB3 H 2.29 0.01 2 159 . 26 CYS H H 9.33 0.01 1 160 . 27 LYS HA H 4.09 0.01 1 161 . 27 LYS HB2 H 1.70 0.01 2 162 . 27 LYS HB3 H 1.44 0.01 2 163 . 27 LYS HG2 H 1.12 0.01 1 164 . 27 LYS HG3 H 1.12 0.01 1 165 . 27 LYS HD2 H 1.53 0.01 2 166 . 27 LYS HD3 H 1.64 0.01 2 167 . 27 LYS HE2 H 2.97 0.01 1 168 . 27 LYS HE3 H 2.97 0.01 1 169 . 27 LYS H H 7.67 0.01 1 170 . 28 LEU HA H 4.05 0.01 1 171 . 28 LEU HB2 H 1.60 0.01 2 172 . 28 LEU HB3 H 1.45 0.01 2 173 . 28 LEU HG H 1.57 0.01 1 174 . 28 LEU HD1 H 0.84 0.01 2 175 . 28 LEU HD2 H 0.80 0.01 2 176 . 28 LEU H H 8.29 0.01 1 177 . 29 ASP HA H 4.67 0.01 1 178 . 29 ASP HB2 H 3.09 0.01 2 179 . 29 ASP HB3 H 2.89 0.01 2 180 . 29 ASP H H 8.98 0.01 1 181 . 30 LYS HA H 4.53 0.01 1 182 . 30 LYS HB2 H 2.32 0.01 2 183 . 30 LYS HB3 H 2.24 0.01 2 184 . 30 LYS HG2 H 0.85 0.01 2 185 . 30 LYS HG3 H 1.19 0.01 2 186 . 30 LYS HD2 H 1.23 0.01 2 187 . 30 LYS HD3 H 1.53 0.01 2 188 . 30 LYS HE2 H 2.16 0.01 1 189 . 30 LYS HE3 H 2.16 0.01 1 190 . 30 LYS H H 6.65 0.01 1 191 . 31 HIS HA H 4.59 0.01 1 192 . 31 HIS HB2 H 3.58 0.01 2 193 . 31 HIS HB3 H 3.53 0.01 2 194 . 31 HIS HD2 H 8.63 0.01 1 195 . 31 HIS HE1 H 7.23 0.01 1 196 . 31 HIS H H 7.03 0.01 1 197 . 32 ALA HA H 4.11 0.01 1 198 . 32 ALA HB H 0.53 0.01 1 199 . 32 ALA H H 7.69 0.01 1 200 . 33 ARG HA H 4.15 0.01 1 201 . 33 ARG HB2 H 1.50 0.01 1 202 . 33 ARG HB3 H 1.50 0.01 1 203 . 33 ARG HG2 H 1.34 0.01 2 204 . 33 ARG HG3 H 1.43 0.01 2 205 . 33 ARG HD2 H 2.55 0.01 2 206 . 33 ARG HD3 H 2.67 0.01 2 207 . 33 ARG H H 8.19 0.01 1 208 . 33 ARG HE H 6.99 0.01 1 209 . 33 ARG HH11 H 6.99 0.01 2 210 . 33 ARG HH12 H 6.99 0.01 2 211 . 33 ARG HH21 H 6.60 0.01 2 212 . 33 ARG HH22 H 6.60 0.01 2 213 . 34 SER HA H 4.63 0.01 1 214 . 34 SER HB2 H 4.14 0.01 2 215 . 34 SER HB3 H 3.98 0.01 2 216 . 34 SER H H 7.99 0.01 1 217 . 35 GLY HA2 H 4.84 0.01 2 218 . 35 GLY HA3 H 4.03 0.01 2 219 . 35 GLY H H 8.82 0.01 1 220 . 36 GLU HA H 4.29 0.01 1 221 . 36 GLU HB2 H 1.90 0.01 2 222 . 36 GLU HB3 H 2.02 0.01 2 223 . 36 GLU HG2 H 2.19 0.01 2 224 . 36 GLU HG3 H 2.11 0.01 2 225 . 36 GLU H H 8.29 0.01 1 226 . 37 CYS HA H 6.14 0.01 1 227 . 37 CYS HB2 H 3.67 0.01 2 228 . 37 CYS HB3 H 2.53 0.01 2 229 . 37 CYS H H 8.69 0.01 1 230 . 38 PHE HA H 4.73 0.01 1 231 . 38 PHE HB2 H 2.73 0.01 2 232 . 38 PHE HB3 H 3.14 0.01 2 233 . 38 PHE HD1 H 7.25 0.01 3 234 . 38 PHE HD2 H 7.25 0.01 3 235 . 38 PHE HE1 H 7.31 0.01 3 236 . 38 PHE HE2 H 7.31 0.01 3 237 . 38 PHE HZ H 7.20 0.01 1 238 . 38 PHE H H 9.12 0.01 1 239 . 39 TYR HA H 4.87 0.01 1 240 . 39 TYR HB2 H 2.86 0.01 1 241 . 39 TYR HB3 H 2.86 0.01 1 242 . 39 TYR HD1 H 6.89 0.01 3 243 . 39 TYR HD2 H 6.89 0.01 3 244 . 39 TYR HE1 H 6.79 0.01 3 245 . 39 TYR HE2 H 6.79 0.01 3 246 . 39 TYR H H 8.74 0.01 1 247 . 40 ASP HA H 4.77 0.01 1 248 . 40 ASP HB2 H 3.36 0.01 2 249 . 40 ASP HB3 H 2.83 0.01 2 250 . 40 ASP H H 8.63 0.01 1 251 . 41 GLU HA H 4.19 0.01 1 252 . 41 GLU HB2 H 2.18 0.01 1 253 . 41 GLU HB3 H 2.18 0.01 1 254 . 41 GLU HG2 H 2.51 0.01 2 255 . 41 GLU HG3 H 2.48 0.01 2 256 . 41 GLU H H 8.74 0.01 1 257 . 42 LYS HA H 4.38 0.01 1 258 . 42 LYS HB2 H 1.79 0.01 2 259 . 42 LYS HB3 H 2.06 0.01 2 260 . 42 LYS HG2 H 1.37 0.01 2 261 . 42 LYS HG3 H 1.46 0.01 2 262 . 42 LYS HD2 H 1.68 0.01 1 263 . 42 LYS HD3 H 1.68 0.01 1 264 . 42 LYS HE2 H 3.01 0.01 1 265 . 42 LYS HE3 H 3.01 0.01 1 266 . 42 LYS H H 8.03 0.01 1 267 . 43 ARG HA H 3.65 0.01 1 268 . 43 ARG HB2 H 2.05 0.01 1 269 . 43 ARG HB3 H 2.05 0.01 1 270 . 43 ARG HG2 H 1.46 0.01 2 271 . 43 ARG HG3 H 1.52 0.01 2 272 . 43 ARG HD2 H 3.04 0.01 1 273 . 43 ARG HD3 H 3.04 0.01 1 274 . 43 ARG H H 8.29 0.01 1 275 . 43 ARG HE H 6.94 0.01 1 276 . 44 ASN HA H 4.97 0.01 1 277 . 44 ASN HB2 H 2.89 0.01 2 278 . 44 ASN HB3 H 2.69 0.01 2 279 . 44 ASN H H 8.59 0.01 1 280 . 44 ASN HD21 H 8.04 0.01 2 281 . 44 ASN HD22 H 6.97 0.01 2 282 . 45 LEU HA H 4.22 0.01 1 283 . 45 LEU HB2 H 1.49 0.01 2 284 . 45 LEU HB3 H 1.29 0.01 2 285 . 45 LEU HG H 1.29 0.01 1 286 . 45 LEU HD1 H 0.32 0.01 2 287 . 45 LEU HD2 H 0.39 0.01 2 288 . 45 LEU H H 8.55 0.01 1 289 . 46 GLN HA H 4.77 0.01 1 290 . 46 GLN HB2 H 1.89 0.01 2 291 . 46 GLN HB3 H 2.29 0.01 2 292 . 46 GLN HG2 H 2.04 0.01 1 293 . 46 GLN HG3 H 2.04 0.01 1 294 . 46 GLN H H 8.56 0.01 1 295 . 46 GLN HE21 H 7.44 0.01 2 296 . 46 GLN HE22 H 6.72 0.01 2 297 . 47 CYS HA H 4.81 0.01 1 298 . 47 CYS HB2 H 1.70 0.01 2 299 . 47 CYS HB3 H 2.53 0.01 2 300 . 47 CYS H H 9.28 0.01 1 301 . 48 ILE HA H 4.34 0.01 1 302 . 48 ILE HB H 2.15 0.01 1 303 . 48 ILE HG12 H 1.59 0.01 2 304 . 48 ILE HG13 H 1.17 0.01 2 305 . 48 ILE HG2 H 0.71 0.01 1 306 . 48 ILE HD1 H 0.73 0.01 1 307 . 48 ILE H H 8.69 0.01 1 308 . 49 CYS HA H 5.28 0.01 1 309 . 49 CYS HB2 H 2.66 0.01 2 310 . 49 CYS HB3 H 2.58 0.01 2 311 . 49 CYS H H 8.56 0.01 1 312 . 50 ASP HA H 5.49 0.01 1 313 . 50 ASP HB2 H 3.17 0.01 2 314 . 50 ASP HB3 H 2.47 0.01 2 315 . 50 ASP H H 8.89 0.01 1 316 . 51 TYR HA H 4.23 0.01 1 317 . 51 TYR HB2 H 2.92 0.01 2 318 . 51 TYR HB3 H 3.45 0.01 2 319 . 51 TYR HD1 H 7.32 0.01 3 320 . 51 TYR HD2 H 7.32 0.01 3 321 . 51 TYR HE1 H 6.72 0.01 3 322 . 51 TYR HE2 H 6.72 0.01 3 323 . 51 TYR H H 9.84 0.01 1 324 . 52 CYS HA H 4.49 0.01 1 325 . 52 CYS HB2 H 3.01 0.01 2 326 . 52 CYS HB3 H 3.56 0.01 2 327 . 52 CYS H H 9.03 0.01 1 328 . 53 GLU HA H 4.24 0.01 1 329 . 53 GLU HB2 H 1.84 0.01 2 330 . 53 GLU HB3 H 2.04 0.01 2 331 . 53 GLU HG2 H 2.27 0.01 2 332 . 53 GLU HG3 H 2.35 0.01 2 333 . 53 GLU H H 8.45 0.01 1 334 . 54 TYR HA H 4.31 0.01 1 335 . 54 TYR HB2 H 2.85 0.01 2 336 . 54 TYR HB3 H 3.12 0.01 2 337 . 54 TYR HD1 H 7.14 0.01 3 338 . 54 TYR HD2 H 7.14 0.01 3 339 . 54 TYR HE1 H 6.85 0.01 3 340 . 54 TYR HE2 H 6.85 0.01 3 341 . 54 TYR H H 7.69 0.01 1 stop_ save_ save_chemical_shift_assignment_brazzein_ph52t310 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_set_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name brazzein _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 PCA HA H 4.366 0.01 1 2 . 1 PCA HB2 H 2.056 0.01 2 3 . 1 PCA HB3 H 2.526 0.01 2 4 . 1 PCA HG2 H 2.426 0.01 1 5 . 1 PCA HG3 H 2.426 0.01 1 6 . 2 ASP H H 8.416 0.01 1 7 . 2 ASP HA H 4.606 0.01 1 8 . 2 ASP HB2 H 2.656 0.01 2 9 . 2 ASP HB3 H 2.776 0.01 2 10 . 3 LYS H H 8.386 0.01 1 11 . 3 LYS HA H 4.306 0.01 1 12 . 3 LYS HB2 H 1.776 0.01 2 13 . 3 LYS HB3 H 1.886 0.01 2 14 . 3 LYS HD2 H 1.686 0.01 1 15 . 3 LYS HD3 H 1.686 0.01 1 16 . 3 LYS HE2 H 3.006 0.01 1 17 . 3 LYS HE3 H 3.006 0.01 1 18 . 3 LYS HG2 H 1.446 0.01 1 19 . 3 LYS HG3 H 1.446 0.01 1 20 . 4 CYS H H 8.496 0.01 1 21 . 4 CYS HA H 4.656 0.01 1 22 . 4 CYS HB2 H 3.056 0.01 1 23 . 4 CYS HB3 H 3.346 0.01 1 24 . 5 LYS H H 7.916 0.01 1 25 . 5 LYS HA H 5.536 0.01 1 26 . 5 LYS HB2 H 1.746 0.01 1 27 . 5 LYS HB3 H 1.746 0.01 1 28 . 5 LYS HD2 H 1.506 0.01 1 29 . 5 LYS HD3 H 1.506 0.01 1 30 . 5 LYS HE2 H 2.876 0.01 1 31 . 5 LYS HE3 H 2.876 0.01 1 32 . 5 LYS HG2 H 1.346 0.01 2 33 . 5 LYS HG3 H 1.306 0.01 2 34 . 6 LYS H H 8.956 0.01 1 35 . 6 LYS HA H 4.736 0.01 1 36 . 6 LYS HB2 H 1.796 0.01 2 37 . 6 LYS HB3 H 1.886 0.01 2 38 . 6 LYS HD2 H 1.456 0.01 2 39 . 6 LYS HD3 H 1.646 0.01 2 40 . 6 LYS HE2 H 2.806 0.01 1 41 . 6 LYS HE3 H 2.806 0.01 1 42 . 6 LYS HG2 H 1.356 0.01 1 43 . 6 LYS HG3 H 1.356 0.01 1 44 . 7 VAL H H 8.816 0.01 1 45 . 7 VAL HA H 3.976 0.01 1 46 . 7 VAL HB H 2.036 0.01 1 47 . 7 VAL HG1 H 1.036 0.01 1 48 . 7 VAL HG2 H 0.906 0.01 1 49 . 8 TYR H H 9.216 0.01 1 50 . 8 TYR HA H 4.406 0.01 1 51 . 8 TYR HB2 H 3.096 0.01 2 52 . 8 TYR HB3 H 2.726 0.01 2 53 . 8 TYR HD1 H 6.926 0.01 1 54 . 8 TYR HD2 H 6.926 0.01 1 55 . 8 TYR HE1 H 6.816 0.01 1 56 . 8 TYR HE2 H 6.816 0.01 1 57 . 9 GLU H H 8.996 0.01 1 58 . 9 GLU HA H 4.156 0.01 1 59 . 9 GLU HB2 H 2.006 0.01 2 60 . 9 GLU HB3 H 2.066 0.01 2 61 . 9 GLU HG2 H 2.396 0.01 1 62 . 9 GLU HG3 H 2.396 0.01 1 63 . 10 ASN H H 9.256 0.01 1 64 . 10 ASN HA H 4.396 0.01 1 65 . 10 ASN HB2 H 3.096 0.01 2 66 . 10 ASN HB3 H 3.016 0.01 2 67 . 10 ASN HD21 H 7.606 0.01 2 68 . 10 ASN HD22 H 6.956 0.01 2 69 . 11 TYR H H 7.506 0.01 1 70 . 11 TYR HA H 4.176 0.01 1 71 . 11 TYR HB2 H 2.826 0.01 2 72 . 11 TYR HB3 H 2.746 0.01 2 73 . 12 PRO HA H 4.456 0.01 1 74 . 12 PRO HB2 H 2.076 0.01 2 75 . 12 PRO HB3 H 1.756 0.01 2 76 . 12 PRO HD2 H 3.516 0.01 2 77 . 12 PRO HD3 H 2.136 0.01 2 78 . 12 PRO HG2 H 1.606 0.01 2 79 . 12 PRO HG3 H 1.756 0.01 2 80 . 13 VAL H H 8.086 0.01 1 81 . 13 VAL HA H 3.806 0.01 1 82 . 13 VAL HB H 2.206 0.01 1 83 . 13 VAL HG1 H 1.096 0.01 1 84 . 13 VAL HG2 H 1.096 0.01 1 85 . 14 SER H H 8.386 0.01 1 86 . 14 SER HA H 4.146 0.01 1 87 . 14 SER HB2 H 3.846 0.01 2 88 . 14 SER HB3 H 3.866 0.01 2 89 . 15 LYS H H 7.846 0.01 1 90 . 15 LYS HA H 4.046 0.01 1 91 . 15 LYS HB2 H 1.826 0.01 2 92 . 15 LYS HB3 H 1.906 0.01 2 93 . 15 LYS HD2 H 1.326 0.01 2 94 . 15 LYS HD3 H 1.456 0.01 2 95 . 15 LYS HE2 H 2.666 0.01 2 96 . 15 LYS HE3 H 2.726 0.01 2 97 . 15 LYS HG2 H 1.196 0.01 2 98 . 15 LYS HG3 H 1.406 0.01 2 99 . 16 CYS H H 7.856 0.01 1 100 . 16 CYS HA H 4.756 0.01 1 101 . 16 CYS HB2 H 3.206 0.01 1 102 . 16 CYS HB3 H 3.006 0.01 1 103 . 17 GLN H H 7.376 0.01 1 104 . 17 GLN HA H 4.216 0.01 1 105 . 17 GLN HB2 H 2.006 0.01 1 106 . 17 GLN HB3 H 2.256 0.01 1 107 . 17 GLN HG2 H 2.366 0.01 2 108 . 17 GLN HG3 H 2.416 0.01 2 109 . 18 LEU H H 7.296 0.01 1 110 . 18 LEU HA H 4.506 0.01 1 111 . 18 LEU HB2 H 1.936 0.01 1 112 . 18 LEU HB3 H 1.576 0.01 1 113 . 18 LEU HD1 H 0.926 0.01 2 114 . 18 LEU HD2 H 0.876 0.01 2 115 . 18 LEU HG H 1.676 0.01 1 116 . 19 ALA H H 8.546 0.01 1 117 . 19 ALA HA H 4.136 0.01 1 118 . 19 ALA HB H 1.376 0.01 1 119 . 20 ASN H H 9.046 0.01 1 120 . 20 ASN HA H 4.656 0.01 1 121 . 20 ASN HB2 H 2.816 0.01 2 122 . 20 ASN HB3 H 2.956 0.01 2 123 . 20 ASN HD21 H 7.596 0.01 2 124 . 20 ASN HD22 H 7.056 0.01 2 125 . 21 GLN H H 7.666 0.01 1 126 . 21 GLN HA H 3.856 0.01 1 127 . 21 GLN HB2 H 2.436 0.01 2 128 . 21 GLN HB3 H 2.056 0.01 2 129 . 21 GLN HE21 H 7.996 0.01 2 130 . 21 GLN HE22 H 6.726 0.01 2 131 . 21 GLN HG2 H 2.646 0.01 2 132 . 21 GLN HG3 H 2.256 0.01 2 133 . 22 CYS H H 8.466 0.01 1 134 . 22 CYS HA H 4.306 0.01 1 135 . 22 CYS HB2 H 2.516 0.01 2 136 . 22 CYS HB3 H 2.846 0.01 2 137 . 23 ASN H H 7.946 0.01 1 138 . 23 ASN HA H 3.836 0.01 1 139 . 23 ASN HB2 H 3.036 0.01 1 140 . 23 ASN HB3 H 2.726 0.01 1 141 . 23 ASN HD21 H 7.406 0.01 2 142 . 23 ASN HD22 H 6.766 0.01 2 143 . 24 TYR H H 8.096 0.01 1 144 . 24 TYR HA H 3.956 0.01 1 145 . 24 TYR HB2 H 3.126 0.01 2 146 . 24 TYR HB3 H 3.196 0.01 2 147 . 24 TYR HD1 H 7.206 0.01 1 148 . 24 TYR HD2 H 7.206 0.01 1 149 . 24 TYR HE1 H 6.846 0.01 1 150 . 24 TYR HE2 H 6.846 0.01 1 151 . 25 ASP H H 9.066 0.01 1 152 . 25 ASP HA H 4.646 0.01 1 153 . 25 ASP HB2 H 2.826 0.01 1 154 . 25 ASP HB3 H 3.166 0.01 1 155 . 26 CYS H H 9.296 0.01 1 156 . 26 CYS HA H 4.136 0.01 1 157 . 26 CYS HB2 H 2.896 0.01 1 158 . 26 CYS HB3 H 2.306 0.01 1 159 . 27 LYS H H 7.666 0.01 1 160 . 27 LYS HA H 4.096 0.01 1 161 . 27 LYS HB2 H 1.436 0.01 1 162 . 27 LYS HB3 H 1.706 0.01 1 163 . 27 LYS HD2 H 1.556 0.01 2 164 . 27 LYS HD3 H 1.656 0.01 2 165 . 27 LYS HE2 H 2.986 0.01 1 166 . 27 LYS HE3 H 2.986 0.01 1 167 . 27 LYS HG2 H 1.126 0.01 1 168 . 27 LYS HG3 H 1.126 0.01 1 169 . 28 LEU H H 8.266 0.01 1 170 . 28 LEU HA H 4.066 0.01 1 171 . 28 LEU HB2 H 1.646 0.01 2 172 . 28 LEU HB3 H 1.506 0.01 2 173 . 28 LEU HD1 H 0.836 0.01 2 174 . 28 LEU HD2 H 0.796 0.01 2 175 . 28 LEU HG H 1.596 0.01 1 176 . 29 ASP H H 8.986 0.01 1 177 . 29 ASP HA H 4.506 0.01 1 178 . 29 ASP HB2 H 3.016 0.01 1 179 . 29 ASP HB3 H 2.816 0.01 1 180 . 30 LYS H H 6.636 0.01 1 181 . 30 LYS HA H 4.506 0.01 1 182 . 30 LYS HB2 H 2.336 0.01 2 183 . 30 LYS HB3 H 2.246 0.01 2 184 . 30 LYS HD2 H 1.246 0.01 2 185 . 30 LYS HD3 H 1.546 0.01 2 186 . 30 LYS HE2 H 2.176 0.01 1 187 . 30 LYS HE3 H 2.176 0.01 1 188 . 30 LYS HG2 H 0.856 0.01 2 189 . 30 LYS HG3 H 1.226 0.01 2 190 . 31 HIS H H 7.046 0.01 1 191 . 31 HIS HA H 4.576 0.01 1 192 . 31 HIS HB2 H 3.556 0.01 2 193 . 31 HIS HB3 H 3.516 0.01 2 194 . 31 HIS HD2 H 8.596 0.01 2 195 . 31 HIS HE1 H 7.226 0.01 2 196 . 32 ALA H H 7.666 0.01 1 197 . 32 ALA HA H 4.096 0.01 1 198 . 32 ALA HB H 0.546 0.01 1 199 . 33 ARG H H 8.256 0.01 1 200 . 33 ARG HA H 4.156 0.01 1 201 . 33 ARG HB2 H 1.506 0.01 2 202 . 33 ARG HB3 H 1.406 0.01 2 203 . 33 ARG HD2 H 2.456 0.01 2 204 . 33 ARG HD3 H 2.636 0.01 2 205 . 33 ARG HE H 6.976 0.01 1 206 . 33 ARG HG2 H 1.316 0.01 2 207 . 33 ARG HG3 H 1.446 0.01 2 208 . 34 SER H H 8.006 0.01 1 209 . 34 SER HA H 4.606 0.01 1 210 . 34 SER HB2 H 3.976 0.01 2 211 . 34 SER HB3 H 4.126 0.01 2 212 . 35 GLY H H 8.606 0.01 1 213 . 35 GLY HA2 H 4.816 0.01 2 214 . 35 GLY HA3 H 4.036 0.01 2 215 . 36 GLU H H 8.276 0.01 1 216 . 36 GLU HA H 4.266 0.01 1 217 . 36 GLU HB2 H 1.846 0.01 2 218 . 36 GLU HB3 H 2.026 0.01 2 219 . 36 GLU HG2 H 2.146 0.01 1 220 . 36 GLU HG3 H 2.146 0.01 1 221 . 37 CYS H H 8.776 0.01 1 222 . 37 CYS HA H 6.126 0.01 1 223 . 37 CYS HB2 H 3.676 0.01 1 224 . 37 CYS HB3 H 2.516 0.01 1 225 . 38 PHE H H 9.036 0.01 1 226 . 38 PHE HA H 4.726 0.01 1 227 . 38 PHE HB2 H 2.736 0.01 2 228 . 38 PHE HB3 H 3.146 0.01 2 229 . 38 PHE HD1 H 7.246 0.01 1 230 . 38 PHE HD2 H 7.246 0.01 1 231 . 38 PHE HE1 H 7.336 0.01 1 232 . 38 PHE HE2 H 7.336 0.01 1 233 . 38 PHE HZ H 7.206 0.01 1 234 . 39 TYR H H 8.636 0.01 1 235 . 39 TYR HA H 4.896 0.01 1 236 . 39 TYR HB2 H 2.856 0.01 1 237 . 39 TYR HB3 H 2.856 0.01 1 238 . 39 TYR HD1 H 6.906 0.01 1 239 . 39 TYR HD2 H 6.906 0.01 1 240 . 39 TYR HE1 H 6.806 0.01 1 241 . 39 TYR HE2 H 6.806 0.01 1 242 . 40 ASP H H 8.596 0.01 1 243 . 40 ASP HA H 4.736 0.01 1 244 . 40 ASP HB2 H 3.326 0.01 1 245 . 40 ASP HB3 H 2.756 0.01 1 246 . 41 GLU H H 9.006 0.01 1 247 . 41 GLU HA H 4.186 0.01 1 248 . 41 GLU HB2 H 2.136 0.01 2 249 . 41 GLU HB3 H 2.346 0.01 2 250 . 41 GLU HG2 H 2.406 0.01 1 251 . 41 GLU HG3 H 2.406 0.01 1 252 . 42 LYS H H 8.136 0.01 1 253 . 42 LYS HA H 4.406 0.01 1 254 . 42 LYS HB2 H 1.806 0.01 2 255 . 42 LYS HB3 H 2.046 0.01 2 256 . 42 LYS HD2 H 1.686 0.01 1 257 . 42 LYS HD3 H 1.686 0.01 1 258 . 42 LYS HE2 H 3.006 0.01 1 259 . 42 LYS HE3 H 3.006 0.01 1 260 . 42 LYS HG2 H 1.376 0.01 2 261 . 42 LYS HG3 H 1.456 0.01 2 262 . 43 ARG H H 8.306 0.01 1 263 . 43 ARG HA H 3.636 0.01 1 264 . 43 ARG HB2 H 2.046 0.01 1 265 . 43 ARG HB3 H 2.046 0.01 1 266 . 43 ARG HD2 H 3.046 0.01 2 267 . 43 ARG HD3 H 3.006 0.01 2 268 . 43 ARG HE H 6.906 0.01 1 269 . 43 ARG HG2 H 1.456 0.01 2 270 . 43 ARG HG3 H 1.506 0.01 2 271 . 44 ASN H H 8.716 0.01 1 272 . 44 ASN HA H 4.956 0.01 1 273 . 44 ASN HB2 H 2.956 0.01 1 274 . 44 ASN HB3 H 2.676 0.01 1 275 . 44 ASN HD21 H 8.166 0.01 2 276 . 44 ASN HD22 H 6.956 0.01 2 277 . 45 LEU H H 8.456 0.01 1 278 . 45 LEU HA H 4.206 0.01 1 279 . 45 LEU HB2 H 1.506 0.01 2 280 . 45 LEU HB3 H 1.266 0.01 2 281 . 45 LEU HD1 H 0.296 0.01 2 282 . 45 LEU HD2 H 0.406 0.01 2 283 . 45 LEU HG H 1.286 0.01 1 284 . 46 GLN H H 8.466 0.01 1 285 . 46 GLN HA H 4.686 0.01 1 286 . 46 GLN HB2 H 1.866 0.01 2 287 . 46 GLN HB3 H 2.316 0.01 2 288 . 46 GLN HE21 H 7.416 0.01 2 289 . 46 GLN HE22 H 6.706 0.01 2 290 . 46 GLN HG2 H 2.056 0.01 1 291 . 46 GLN HG3 H 2.056 0.01 1 292 . 47 CYS H H 9.196 0.01 1 293 . 47 CYS HA H 4.806 0.01 1 294 . 47 CYS HB2 H 1.676 0.01 1 295 . 47 CYS HB3 H 2.506 0.01 1 296 . 48 ILE H H 8.736 0.01 1 297 . 48 ILE HA H 4.346 0.01 1 298 . 48 ILE HB H 2.146 0.01 1 299 . 48 ILE HD1 H 0.716 0.01 2 300 . 48 ILE HG12 H 1.596 0.01 2 301 . 48 ILE HG13 H 1.146 0.01 2 302 . 48 ILE HG2 H 0.756 0.01 2 303 . 49 CYS H H 8.516 0.01 1 304 . 49 CYS HA H 5.296 0.01 1 305 . 49 CYS HB2 H 2.656 0.01 2 306 . 49 CYS HB3 H 2.596 0.01 2 307 . 50 ASP H H 8.816 0.01 1 308 . 50 ASP HA H 5.466 0.01 1 309 . 50 ASP HB2 H 3.086 0.01 2 310 . 50 ASP HB3 H 2.306 0.01 2 311 . 51 TYR H H 9.686 0.01 1 312 . 51 TYR HA H 4.236 0.01 1 313 . 51 TYR HB2 H 2.896 0.01 1 314 . 51 TYR HB3 H 3.456 0.01 1 315 . 51 TYR HD1 H 7.326 0.01 1 316 . 51 TYR HD2 H 7.326 0.01 1 317 . 51 TYR HE1 H 6.716 0.01 1 318 . 51 TYR HE2 H 6.716 0.01 1 319 . 52 CYS H H 9.466 0.01 1 320 . 52 CYS HA H 4.446 0.01 1 321 . 52 CYS HB2 H 3.106 0.01 1 322 . 52 CYS HB3 H 3.496 0.01 1 323 . 53 GLU H H 8.356 0.01 1 324 . 53 GLU HA H 4.276 0.01 1 325 . 53 GLU HB2 H 1.756 0.01 2 326 . 53 GLU HB3 H 1.986 0.01 2 327 . 53 GLU HG2 H 2.156 0.01 2 328 . 53 GLU HG3 H 2.246 0.01 2 329 . 54 TYR H H 7.746 0.01 1 330 . 54 TYR HA H 4.206 0.01 1 331 . 54 TYR HB2 H 2.756 0.01 2 332 . 54 TYR HB3 H 3.136 0.01 2 333 . 54 TYR HD1 H 7.156 0.01 1 334 . 54 TYR HD2 H 7.156 0.01 1 335 . 54 TYR HE1 H 6.836 0.01 1 336 . 54 TYR HE2 H 6.836 0.01 1 stop_ save_ save_chemical_shift_assignment_brazzein_13C_assign _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_set_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name brazzein _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 PCA CA C 59.458 0.02 1 2 . 1 PCA CB C 27.792 0.02 1 3 . 2 ASP CA C 54.458 0.02 1 4 . 2 ASP CB C 41.719 0.02 1 5 . 3 LYS CA C 56.778 0.02 1 6 . 4 CYS CA C 57.182 0.02 1 7 . 4 CYS CB C 41.725 0.02 1 8 . 5 LYS CA C 54.826 0.02 1 9 . 5 LYS CG C 25.523 0.02 1 10 . 5 LYS CE C 42.128 0.02 1 11 . 6 LYS CA C 55.192 0.02 1 12 . 6 LYS CB C 36.876 0.02 1 13 . 6 LYS CG C 24.796 0.02 1 14 . 7 VAL CA C 63.725 0.02 1 15 . 7 VAL CG1 C 22.636 0.02 1 16 . 7 VAL CG2 C 20.930 0.02 1 17 . 8 TYR CB C 35.898 0.02 1 18 . 9 GLU CA C 58.176 0.02 1 19 . 9 GLU CB C 29.225 0.02 1 20 . 9 GLU CG C 36.143 0.02 1 21 . 10 ASN CA C 54.386 0.02 1 22 . 10 ASN CB C 37.178 0.02 1 23 . 11 TYR CA C 57.253 0.02 1 24 . 11 TYR CB C 39.451 0.02 1 25 . 12 PRO CA C 62.082 0.02 1 26 . 12 PRO CB C 30.442 0.02 1 27 . 12 PRO CG C 27.589 0.02 1 28 . 12 PRO CD C 50.420 0.02 1 29 . 13 VAL CA C 65.689 0.02 1 30 . 13 VAL CB C 31.467 0.02 1 31 . 13 VAL CG1 C 21.420 0.02 2 32 . 13 VAL CG2 C 20.569 0.02 2 33 . 14 SER CA C 60.994 0.02 1 34 . 14 SER CB C 61.514 0.02 1 35 . 15 LYS CA C 59.624 0.02 1 36 . 15 LYS CB C 31.526 0.02 1 37 . 15 LYS CG C 27.184 0.02 1 38 . 15 LYS CD C 29.296 0.02 1 39 . 15 LYS CE C 41.434 0.02 1 40 . 16 CYS CA C 57.931 0.02 1 41 . 16 CYS CB C 40.544 0.02 1 42 . 17 GLN CA C 56.372 0.02 1 43 . 17 GLN CB C 28.748 0.02 1 44 . 17 GLN CG C 33.910 0.02 1 45 . 18 LEU CA C 53.471 0.02 1 46 . 18 LEU CB C 42.358 0.02 1 47 . 18 LEU CD1 C 25.330 0.02 2 48 . 18 LEU CD2 C 23.115 0.02 2 49 . 19 ALA CA C 53.937 0.02 1 50 . 19 ALA CB C 18.094 0.02 1 51 . 20 ASN CA C 54.929 0.02 1 52 . 20 ASN CB C 39.243 0.02 1 53 . 21 GLN CA C 59.423 0.02 1 54 . 21 GLN CB C 29.381 0.02 1 55 . 21 GLN CG C 33.966 0.02 1 56 . 22 CYS CA C 58.396 0.02 1 57 . 22 CYS CB C 38.673 0.02 1 58 . 23 ASN CA C 57.665 0.02 1 59 . 23 ASN CB C 39.141 0.02 1 60 . 24 TYR CA C 61.496 0.02 1 61 . 24 TYR CB C 38.343 0.02 1 62 . 25 ASP CA C 57.715 0.02 1 63 . 25 ASP CB C 40.500 0.02 1 64 . 26 CYS CA C 60.545 0.02 1 65 . 26 CYS CB C 38.823 0.02 1 66 . 27 LYS CD C 29.661 0.02 1 67 . 28 LEU CA C 57.445 0.02 1 68 . 28 LEU CB C 42.263 0.02 1 69 . 28 LEU CD1 C 24.307 0.02 2 70 . 28 LEU CD2 C 23.870 0.02 2 71 . 29 ASP CA C 53.181 0.02 1 72 . 29 ASP CB C 40.539 0.02 1 73 . 30 LYS CA C 56.065 0.02 1 74 . 30 LYS CB C 31.717 0.02 1 75 . 30 LYS CG C 24.562 0.02 1 76 . 31 HIS CA C 56.210 0.02 1 77 . 31 HIS CB C 25.781 0.02 1 78 . 32 ALA CB C 19.099 0.02 1 79 . 33 ARG CA C 57.784 0.02 1 80 . 33 ARG CB C 30.620 0.02 1 81 . 33 ARG CG C 27.736 0.02 1 82 . 34 SER CA C 57.632 0.02 1 83 . 34 SER CB C 65.123 0.02 1 84 . 35 GLY CA C 46.899 0.02 1 85 . 36 GLU CA C 55.463 0.02 1 86 . 36 GLU CB C 32.571 0.02 1 87 . 37 CYS CA C 56.378 0.02 1 88 . 37 CYS CB C 45.980 0.02 1 89 . 38 PHE CA C 56.626 0.02 1 90 . 38 PHE CB C 43.578 0.02 1 91 . 39 TYR CA C 58.509 0.02 1 92 . 39 TYR CB C 40.225 0.02 1 93 . 40 ASP CA C 52.241 0.02 1 94 . 40 ASP CB C 41.466 0.02 1 95 . 41 GLU CA C 58.905 0.02 1 96 . 42 LYS CB C 31.992 0.02 1 97 . 42 LYS CG C 25.366 0.02 1 98 . 43 ARG CB C 31.992 0.02 1 99 . 43 ARG CG C 25.366 0.02 1 100 . 44 ASN CA C 52.711 0.02 1 101 . 44 ASN CB C 39.185 0.02 1 102 . 45 LEU CA C 55.021 0.02 1 103 . 45 LEU CB C 43.228 0.02 1 104 . 45 LEU CG C 26.606 0.02 1 105 . 45 LEU CD1 C 25.052 0.02 2 106 . 45 LEU CD2 C 23.168 0.02 2 107 . 46 GLN CA C 53.841 0.02 1 108 . 47 CYS CA C 55.005 0.02 1 109 . 47 CYS CB C 38.190 0.02 1 110 . 48 ILE CA C 60.394 0.02 1 111 . 48 ILE CB C 38.386 0.02 1 112 . 48 ILE CG1 C 27.744 0.02 1 113 . 48 ILE CG2 C 18.022 0.02 1 114 . 49 CYS CA C 51.623 0.02 1 115 . 49 CYS CB C 35.845 0.02 1 116 . 50 ASP CA C 52.337 0.02 1 117 . 50 ASP CB C 42.981 0.02 1 118 . 51 TYR CA C 59.248 0.02 1 119 . 51 TYR CB C 38.730 0.02 1 120 . 52 CYS CA C 55.028 0.02 1 121 . 52 CYS CB C 44.266 0.02 1 122 . 53 GLU CA C 55.511 0.02 1 123 . 53 GLU CB C 31.107 0.02 1 124 . 53 GLU CG C 35.508 0.02 1 125 . 54 TYR CA C 59.348 0.02 1 126 . 54 TYR CB C 39.456 0.02 1 stop_ save_ save_chemical_shift_assignment_brazzein_ph52t295 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $conditions_set_3 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name brazzein _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 PCA H H 7.940 0.01 1 2 . 1 PCA HA H 4.368 0.01 1 3 . 1 PCA HB2 H 2.053 0.01 2 4 . 1 PCA HB3 H 2.516 0.01 2 5 . 1 PCA HG2 H 2.420 0.01 1 6 . 1 PCA HG3 H 2.420 0.01 1 7 . 2 ASP H H 8.535 0.01 1 8 . 2 ASP HA H 4.599 0.01 1 9 . 2 ASP HB2 H 2.655 0.01 2 10 . 2 ASP HB3 H 2.782 0.01 2 11 . 3 LYS H H 8.525 0.01 1 12 . 3 LYS HA H 4.319 0.01 1 13 . 3 LYS HB2 H 1.774 0.01 2 14 . 3 LYS HB3 H 1.914 0.01 2 15 . 3 LYS HG2 H 1.444 0.01 1 16 . 3 LYS HG3 H 1.444 0.01 1 17 . 3 LYS HD2 H 1.645 0.01 1 18 . 3 LYS HD3 H 1.645 0.01 1 19 . 3 LYS HE2 H 3.010 0.01 1 20 . 3 LYS HE3 H 3.010 0.01 1 21 . 4 CYS H H 8.588 0.01 1 22 . 4 CYS HA H 4.650 0.01 1 23 . 4 CYS HB2 H 3.046 0.01 1 24 . 4 CYS HB3 H 3.315 0.01 1 25 . 5 LYS H H 8.008 0.01 1 26 . 5 LYS HA H 5.558 0.01 1 27 . 5 LYS HB2 H 1.765 0.01 1 28 . 5 LYS HB3 H 1.765 0.01 1 29 . 5 LYS HG2 H 1.280 0.01 2 30 . 5 LYS HG3 H 1.340 0.01 2 31 . 5 LYS HD2 H 1.479 0.01 2 32 . 5 LYS HD3 H 1.520 0.01 2 33 . 5 LYS HE2 H 2.868 0.01 1 34 . 5 LYS HE3 H 2.868 0.01 1 35 . 6 LYS H H 9.016 0.01 1 36 . 6 LYS HA H 4.742 0.01 1 37 . 6 LYS HB2 H 1.836 0.01 2 38 . 6 LYS HB3 H 1.911 0.01 2 39 . 6 LYS HG2 H 1.362 0.01 1 40 . 6 LYS HG3 H 1.362 0.01 1 41 . 6 LYS HD2 H 1.479 0.01 2 42 . 6 LYS HD3 H 1.649 0.01 2 43 . 6 LYS HE2 H 2.806 0.01 2 44 . 6 LYS HE3 H 3.014 0.01 2 45 . 7 VAL H H 8.955 0.01 1 46 . 7 VAL HA H 3.968 0.01 1 47 . 7 VAL HB H 2.039 0.01 1 48 . 7 VAL HG1 H 1.042 0.01 1 49 . 7 VAL HG2 H 0.904 0.01 1 50 . 8 TYR H H 9.278 0.01 1 51 . 8 TYR HA H 4.425 0.01 1 52 . 8 TYR HB2 H 2.753 0.01 2 53 . 8 TYR HB3 H 3.103 0.01 2 54 . 8 TYR HD1 H 6.933 0.01 1 55 . 8 TYR HD2 H 6.933 0.01 1 56 . 8 TYR HE1 H 6.829 0.01 1 57 . 8 TYR HE2 H 6.829 0.01 1 58 . 9 GLU H H 9.119 0.01 1 59 . 9 GLU HA H 4.172 0.01 1 60 . 9 GLU HB2 H 2.004 0.01 2 61 . 9 GLU HB3 H 2.090 0.01 2 62 . 9 GLU HG2 H 2.412 0.01 1 63 . 9 GLU HG3 H 2.412 0.01 1 64 . 10 ASN H H 9.390 0.01 1 65 . 10 ASN HA H 4.406 0.01 1 66 . 10 ASN HB2 H 3.091 0.01 2 67 . 10 ASN HB3 H 3.040 0.01 2 68 . 10 ASN HD21 H 7.718 0.01 2 69 . 10 ASN HD22 H 7.053 0.01 2 70 . 11 TYR H H 7.553 0.01 1 71 . 11 TYR HA H 4.170 0.01 1 72 . 11 TYR HB2 H 2.751 0.01 2 73 . 11 TYR HB3 H 2.842 0.01 2 74 . 11 TYR HD1 H 6.517 0.01 3 75 . 11 TYR HD2 H 6.482 0.01 3 76 . 11 TYR HE1 H 5.173 0.01 3 77 . 11 TYR HE2 H 6.064 0.01 3 78 . 11 TYR HH H 10.152 0.01 1 79 . 12 PRO HA H 4.462 0.01 1 80 . 12 PRO HB2 H 2.071 0.01 2 81 . 12 PRO HB3 H 1.757 0.01 2 82 . 12 PRO HG2 H 1.757 0.01 2 83 . 12 PRO HG3 H 1.619 0.01 2 84 . 12 PRO HD2 H 2.133 0.01 2 85 . 12 PRO HD3 H 3.520 0.01 2 86 . 13 VAL H H 8.169 0.01 1 87 . 13 VAL HA H 3.826 0.01 1 88 . 13 VAL HB H 2.224 0.01 1 89 . 13 VAL HG1 H 1.097 0.01 2 90 . 13 VAL HG2 H 1.122 0.01 2 91 . 14 SER H H 8.520 0.01 1 92 . 14 SER HA H 4.150 0.01 1 93 . 14 SER HB2 H 3.826 0.01 2 94 . 14 SER HB3 H 3.851 0.01 2 95 . 15 LYS H H 7.892 0.01 1 96 . 15 LYS HA H 4.059 0.01 1 97 . 15 LYS HB2 H 1.855 0.01 2 98 . 15 LYS HB3 H 1.921 0.01 2 99 . 15 LYS HG2 H 1.420 0.01 2 100 . 15 LYS HG3 H 1.213 0.01 2 101 . 15 LYS HD2 H 1.326 0.01 2 102 . 15 LYS HD3 H 1.479 0.01 2 103 . 15 LYS HE2 H 2.642 0.01 2 104 . 15 LYS HE3 H 2.730 0.01 2 105 . 16 CYS H H 7.892 0.01 1 106 . 16 CYS HA H 4.760 0.01 1 107 . 16 CYS HB2 H 3.232 0.01 1 108 . 16 CYS HB3 H 3.004 0.01 1 109 . 17 GLN H H 7.422 0.01 1 110 . 17 GLN HA H 4.223 0.01 1 111 . 17 GLN HB2 H 2.006 0.01 1 112 . 17 GLN HB3 H 2.275 0.01 1 113 . 17 GLN HG2 H 2.380 0.01 2 114 . 17 GLN HG3 H 2.430 0.01 2 115 . 18 LEU H H 7.349 0.01 1 116 . 18 LEU HA H 4.535 0.01 1 117 . 18 LEU HB2 H 1.948 0.01 1 118 . 18 LEU HB3 H 1.578 0.01 1 119 . 18 LEU HG H 1.687 0.01 1 120 . 18 LEU HD1 H 0.881 0.01 2 121 . 18 LEU HD2 H 0.932 0.01 2 122 . 19 ALA H H 8.675 0.01 1 123 . 19 ALA HA H 4.121 0.01 1 124 . 19 ALA HB H 1.379 0.01 1 125 . 20 ASN H H 9.181 0.01 1 126 . 20 ASN HA H 4.639 0.01 1 127 . 20 ASN HB2 H 2.805 0.01 2 128 . 20 ASN HB3 H 3.018 0.01 2 129 . 20 ASN HD21 H 7.176 0.01 2 130 . 20 ASN HD22 H 7.740 0.01 2 131 . 21 GLN H H 7.704 0.01 1 132 . 21 GLN HA H 3.853 0.01 1 133 . 21 GLN HB2 H 2.462 0.01 2 134 . 21 GLN HB3 H 2.050 0.01 2 135 . 21 GLN HG2 H 2.665 0.01 2 136 . 21 GLN HG3 H 2.262 0.01 2 137 . 21 GLN HE21 H 8.054 0.01 2 138 . 21 GLN HE22 H 6.785 0.01 2 139 . 22 CYS H H 8.520 0.01 1 140 . 22 CYS HA H 4.311 0.01 1 141 . 22 CYS HB2 H 2.523 0.01 2 142 . 22 CYS HB3 H 2.845 0.01 2 143 . 23 ASN H H 8.105 0.01 1 144 . 23 ASN HA H 3.837 0.01 1 145 . 23 ASN HB2 H 3.044 0.01 1 146 . 23 ASN HB3 H 2.740 0.01 1 147 . 23 ASN HD21 H 6.900 0.01 2 148 . 23 ASN HD22 H 7.556 0.01 2 149 . 24 TYR H H 8.211 0.01 1 150 . 24 TYR HA H 3.926 0.01 1 151 . 24 TYR HB2 H 3.140 0.01 2 152 . 24 TYR HB3 H 3.224 0.01 2 153 . 24 TYR HD1 H 7.209 0.01 1 154 . 24 TYR HD2 H 7.209 0.01 1 155 . 24 TYR HE1 H 6.848 0.01 1 156 . 24 TYR HE2 H 6.848 0.01 1 157 . 25 ASP H H 9.118 0.01 1 158 . 25 ASP HA H 4.658 0.01 1 159 . 25 ASP HB2 H 2.841 0.01 1 160 . 25 ASP HB3 H 3.199 0.01 1 161 . 26 CYS H H 9.377 0.01 1 162 . 26 CYS HA H 4.130 0.01 1 163 . 26 CYS HB2 H 2.885 0.01 1 164 . 26 CYS HB3 H 2.293 0.01 1 165 . 27 LYS H H 7.690 0.01 1 166 . 27 LYS HA H 4.080 0.01 1 167 . 27 LYS HB2 H 1.431 0.01 1 168 . 27 LYS HB3 H 1.704 0.01 1 169 . 27 LYS HG2 H 1.128 0.01 1 170 . 27 LYS HG3 H 1.128 0.01 1 171 . 27 LYS HD2 H 1.535 0.01 2 172 . 27 LYS HD3 H 1.670 0.01 2 173 . 27 LYS HE2 H 2.970 0.01 1 174 . 27 LYS HE3 H 2.970 0.01 1 175 . 28 LEU H H 8.251 0.01 1 176 . 28 LEU HA H 4.078 0.01 1 177 . 28 LEU HB2 H 1.456 0.01 2 178 . 28 LEU HB3 H 1.670 0.01 2 179 . 28 LEU HG H 1.586 0.01 1 180 . 28 LEU HD1 H 0.813 0.01 2 181 . 28 LEU HD2 H 0.851 0.01 2 182 . 29 ASP H H 9.054 0.01 1 183 . 29 ASP HA H 4.489 0.01 1 184 . 29 ASP HB2 H 3.024 0.01 1 185 . 29 ASP HB3 H 2.834 0.01 1 186 . 30 LYS H H 6.648 0.01 1 187 . 30 LYS HA H 4.516 0.01 1 188 . 30 LYS HB2 H 2.273 0.01 2 189 . 30 LYS HB3 H 2.363 0.01 2 190 . 30 LYS HG2 H 1.245 0.01 2 191 . 30 LYS HG3 H 0.870 0.01 2 192 . 30 LYS HD2 H 1.245 0.01 2 193 . 30 LYS HD3 H 1.580 0.01 2 194 . 30 LYS HE2 H 2.165 0.01 1 195 . 30 LYS HE3 H 2.165 0.01 1 196 . 31 HIS H H 7.030 0.01 1 197 . 31 HIS HA H 4.595 0.01 1 198 . 31 HIS HB2 H 3.505 0.01 2 199 . 31 HIS HB3 H 3.553 0.01 2 200 . 31 HIS HD2 H 7.227 0.01 1 201 . 31 HIS HE1 H 8.627 0.01 1 202 . 32 ALA H H 7.680 0.01 1 203 . 32 ALA HA H 4.110 0.01 1 204 . 32 ALA HB H 0.543 0.01 1 205 . 33 ARG H H 8.281 0.01 1 206 . 33 ARG HA H 4.150 0.01 1 207 . 33 ARG HB2 H 1.310 0.01 2 208 . 33 ARG HB3 H 1.446 0.01 2 209 . 33 ARG HG2 H 1.280 0.01 2 210 . 33 ARG HG3 H 1.460 0.01 2 211 . 33 ARG HD2 H 2.291 0.01 2 212 . 33 ARG HD3 H 2.521 0.01 2 213 . 33 ARG HE H 7.010 0.01 1 214 . 34 SER H H 8.077 0.01 1 215 . 34 SER HA H 4.625 0.01 1 216 . 34 SER HB2 H 3.977 0.01 2 217 . 34 SER HB3 H 4.162 0.01 2 218 . 35 GLY H H 8.761 0.01 1 219 . 35 GLY HA2 H 4.826 0.01 2 220 . 35 GLY HA3 H 4.033 0.01 2 221 . 36 GLU H H 8.279 0.01 1 222 . 36 GLU HA H 4.249 0.01 1 223 . 36 GLU HB2 H 1.843 0.01 2 224 . 36 GLU HB3 H 2.022 0.01 2 225 . 36 GLU HG2 H 2.068 0.01 1 226 . 36 GLU HG3 H 2.068 0.01 1 227 . 37 CYS H H 8.851 0.01 1 228 . 37 CYS HA H 6.162 0.01 1 229 . 37 CYS HB2 H 3.685 0.01 1 230 . 37 CYS HB3 H 2.516 0.01 1 231 . 38 PHE H H 9.080 0.01 1 232 . 38 PHE HA H 4.745 0.01 1 233 . 38 PHE HB2 H 3.149 0.01 2 234 . 38 PHE HB3 H 2.709 0.01 2 235 . 38 PHE HD1 H 7.234 0.01 1 236 . 38 PHE HD2 H 7.234 0.01 1 237 . 38 PHE HE1 H 7.328 0.01 1 238 . 38 PHE HE2 H 7.328 0.01 1 239 . 38 PHE HZ H 7.188 0.01 1 240 . 39 TYR H H 8.865 0.01 1 241 . 39 TYR HA H 4.879 0.01 1 242 . 39 TYR HB2 H 2.869 0.01 1 243 . 39 TYR HB3 H 2.869 0.01 1 244 . 39 TYR HD1 H 6.892 0.01 1 245 . 39 TYR HD2 H 6.892 0.01 1 246 . 39 TYR HE1 H 6.795 0.01 1 247 . 39 TYR HE2 H 6.795 0.01 1 248 . 40 ASP H H 8.662 0.01 1 249 . 40 ASP HA H 4.758 0.01 1 250 . 40 ASP HB2 H 3.351 0.01 1 251 . 40 ASP HB3 H 2.814 0.01 1 252 . 41 GLU H H 9.071 0.01 1 253 . 41 GLU HA H 4.197 0.01 1 254 . 41 GLU HB2 H 2.146 0.01 2 255 . 41 GLU HB3 H 2.356 0.01 2 256 . 41 GLU HG2 H 2.415 0.01 1 257 . 41 GLU HG3 H 2.415 0.01 1 258 . 42 LYS H H 8.149 0.01 1 259 . 42 LYS HA H 4.417 0.01 1 260 . 42 LYS HB2 H 1.823 0.01 2 261 . 42 LYS HB3 H 2.071 0.01 2 262 . 42 LYS HG2 H 1.376 0.01 2 263 . 42 LYS HG3 H 1.456 0.01 2 264 . 42 LYS HD2 H 1.677 0.01 2 265 . 42 LYS HD3 H 1.704 0.01 2 266 . 42 LYS HE2 H 3.010 0.01 1 267 . 42 LYS HE3 H 3.010 0.01 1 268 . 43 ARG H H 8.346 0.01 1 269 . 43 ARG HA H 3.640 0.01 1 270 . 43 ARG HB2 H 2.065 0.01 1 271 . 43 ARG HB3 H 2.065 0.01 1 272 . 43 ARG HG2 H 1.456 0.01 2 273 . 43 ARG HG3 H 1.531 0.01 2 274 . 43 ARG HD2 H 3.039 0.01 1 275 . 43 ARG HD3 H 3.039 0.01 1 276 . 43 ARG HE H 6.960 0.01 1 277 . 44 ASN H H 8.765 0.01 1 278 . 44 ASN HA H 4.979 0.01 1 279 . 44 ASN HB2 H 2.962 0.01 1 280 . 44 ASN HB3 H 2.678 0.01 1 281 . 44 ASN HD21 H 8.276 0.01 2 282 . 44 ASN HD22 H 7.075 0.01 2 283 . 45 LEU H H 8.626 0.01 1 284 . 45 LEU HA H 4.177 0.01 1 285 . 45 LEU HB2 H 1.520 0.01 2 286 . 45 LEU HB3 H 1.283 0.01 2 287 . 45 LEU HG H 1.283 0.01 1 288 . 45 LEU HD1 H 0.265 0.01 2 289 . 45 LEU HD2 H 0.401 0.01 2 290 . 46 GLN H H 8.515 0.01 1 291 . 46 GLN HA H 4.719 0.01 1 292 . 46 GLN HB2 H 1.898 0.01 2 293 . 46 GLN HB3 H 2.328 0.01 2 294 . 46 GLN HG2 H 2.070 0.01 1 295 . 46 GLN HG3 H 2.070 0.01 1 296 . 46 GLN HE21 H 6.789 0.01 2 297 . 46 GLN HE22 H 7.535 0.01 2 298 . 47 CYS H H 9.285 0.01 1 299 . 47 CYS HA H 4.826 0.01 1 300 . 47 CYS HB2 H 1.680 0.01 1 301 . 47 CYS HB3 H 2.534 0.01 1 302 . 48 ILE H H 8.762 0.01 1 303 . 48 ILE HA H 4.337 0.01 1 304 . 48 ILE HB H 2.189 0.01 1 305 . 48 ILE HG12 H 1.172 0.01 2 306 . 48 ILE HG13 H 1.639 0.01 2 307 . 48 ILE HG2 H 0.771 0.01 1 308 . 48 ILE HD1 H 0.774 0.01 1 309 . 49 CYS H H 8.530 0.01 1 310 . 49 CYS HA H 5.290 0.01 1 311 . 49 CYS HB2 H 2.584 0.01 2 312 . 49 CYS HB3 H 2.682 0.01 2 313 . 50 ASP H H 8.893 0.01 1 314 . 50 ASP HA H 5.518 0.01 1 315 . 50 ASP HB2 H 3.140 0.01 2 316 . 50 ASP HB3 H 2.323 0.01 2 317 . 51 TYR H H 9.793 0.01 1 318 . 51 TYR HA H 4.197 0.01 1 319 . 51 TYR HB2 H 2.885 0.01 1 320 . 51 TYR HB3 H 3.451 0.01 1 321 . 51 TYR HD1 H 7.338 0.01 1 322 . 51 TYR HD2 H 7.338 0.01 1 323 . 51 TYR HE1 H 6.725 0.01 1 324 . 51 TYR HE2 H 6.725 0.01 1 325 . 52 CYS H H 9.596 0.01 1 326 . 52 CYS HA H 4.439 0.01 1 327 . 52 CYS HB2 H 3.116 0.01 1 328 . 52 CYS HB3 H 3.527 0.01 1 329 . 53 GLU H H 8.439 0.01 1 330 . 53 GLU HA H 4.305 0.01 1 331 . 53 GLU HB2 H 1.755 0.01 2 332 . 53 GLU HB3 H 2.003 0.01 2 333 . 53 GLU HG2 H 2.173 0.01 2 334 . 53 GLU HG3 H 2.288 0.01 2 335 . 54 TYR H H 7.878 0.01 1 336 . 54 TYR HA H 4.175 0.01 1 337 . 54 TYR HB2 H 3.155 0.01 2 338 . 54 TYR HB3 H 2.729 0.01 2 339 . 54 TYR HD1 H 7.167 0.01 1 340 . 54 TYR HD2 H 7.167 0.01 1 341 . 54 TYR HE1 H 6.830 0.01 1 342 . 54 TYR HE2 H 6.830 0.01 1 stop_ save_