data_5732 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for SCR3 peptide (18-54) ; _BMRB_accession_number 5732 _BMRB_flat_file_name bmr5732.str _Entry_type original _Submission_date 2003-03-12 _Accession_date 2003-03-12 _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 Pertinhez Thelma A. . 2 Sherwood Amanda K. . 3 Fraceto Leonardo F. . 4 Bouchard Mario . . 5 Pitkeathly Maureen . . 6 Smith Lorna J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 399 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5731 'SCR3(18-54) peptide' 5733 'SCR3(34-54) peptide' 5734 'SCR3(27-33) peptide' stop_ _Original_release_date 2004-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Alpha and beta Conformational preferences in Fibril Forming Peptides Characterised using NMR and CD Techniques ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pertinhez Thelma A. . 2 Sherwood Amanda K. . 3 Fraceto Leonardo F. . 4 Bouchard Mario . . 5 Pitkeathly Maureen . . 6 Smith Lorna J. . stop_ _Journal_abbreviation 'Spectroscopy (Amsterdam, Neth.)' _Journal_volume 18 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 11 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_SCR3_peptides _Saveframe_category molecular_system _Mol_system_name 'SCR3 peptide (18-54)' _Abbreviation_common 'SCR3 peptide (18-54)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SCR3(18-54), monomer' $SCR3_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SCR3_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SCR3 peptide (18-54)' _Abbreviation_common 'SCR3 peptide (18-54)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; STRENFHYGSVVTYRSNPGS GGRKVFELVGEPSIYS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 SER 2 19 THR 3 20 ARG 4 21 GLU 5 22 ASN 6 23 PHE 7 24 HIS 8 25 TYR 9 26 GLY 10 27 SER 11 28 VAL 12 29 VAL 13 30 THR 14 31 TYR 15 32 ARG 16 33 SER 17 34 ASN 18 35 PRO 19 36 GLY 20 37 SER 21 38 GLY 22 39 GLY 23 40 ARG 24 41 LYS 25 42 VAL 26 43 PHE 27 44 GLU 28 45 LEU 29 46 VAL 30 47 GLY 31 48 GLU 32 49 PRO 33 50 SER 34 51 ILE 35 52 TYR 36 53 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 5733 SCR3_peptide 58.33 21 100.00 100.00 1.37e-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 $SCR3_peptide Human 9606 Eukaryota Metazoa Homo sapiens 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 $SCR3_peptide 'chemical synthesis' . . . . . 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 $SCR3_peptide 2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SCR3_peptide 2 mM . Trifluorethanol 80 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version '2000 and 2.3' _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer 'Home built' _Model . _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer 'Home built' _Model . _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ save_DQFCOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-54), monomer' _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 SER HA H 4.46 0.02 1 2 . 1 SER HB2 H 3.88 0.02 1 3 . 1 SER HB3 H 3.88 0.02 1 4 . 2 THR H H 8.68 0.02 1 5 . 2 THR HA H 4.40 0.02 1 6 . 2 THR HB H 4.19 0.02 1 7 . 2 THR HG2 H 1.20 0.02 1 8 . 3 ARG H H 8.49 0.02 1 9 . 3 ARG HA H 4.32 0.02 1 10 . 3 ARG HB2 H 2.06 0.02 1 11 . 3 ARG HB3 H 2.06 0.02 1 12 . 3 ARG HG2 H 1.75 0.02 1 13 . 3 ARG HG3 H 1.75 0.02 1 14 . 3 ARG HD2 H 3.15 0.02 1 15 . 3 ARG HD3 H 3.15 0.02 1 16 . 3 ARG HH11 H 7.15 0.02 1 17 . 3 ARG HH21 H 7.15 0.02 1 18 . 4 GLU H H 8.40 0.02 1 19 . 4 GLU HA H 4.29 0.02 1 20 . 4 GLU HB2 H 1.87 0.02 1 21 . 4 GLU HB3 H 1.87 0.02 1 22 . 4 GLU HG2 H 2.33 0.02 1 23 . 4 GLU HG3 H 2.33 0.02 1 24 . 5 ASN H H 8.43 0.02 1 25 . 5 ASN HA H 4.64 0.02 1 26 . 5 ASN HB2 H 2.73 0.02 1 27 . 5 ASN HB3 H 2.65 0.02 1 28 . 5 ASN HD21 H 7.22 0.02 1 29 . 5 ASN HD22 H 7.22 0.02 1 30 . 6 PHE H H 8.12 0.02 1 31 . 6 PHE HA H 4.49 0.02 1 32 . 6 PHE HB2 H 2.88 0.02 1 33 . 6 PHE HB3 H 2.88 0.02 1 34 . 6 PHE HD1 H 7.11 0.02 1 35 . 6 PHE HD2 H 7.11 0.02 1 36 . 6 PHE HE1 H 7.24 0.02 1 37 . 6 PHE HE2 H 7.24 0.02 1 38 . 6 PHE HZ H 7.14 0.02 1 39 . 7 HIS H H 8.24 0.02 1 40 . 7 HIS HA H 4.50 0.02 1 41 . 7 HIS HB2 H 3.05 0.02 1 42 . 7 HIS HB3 H 2.91 0.02 1 43 . 7 HIS HD1 H 8.55 0.02 1 44 . 7 HIS HE1 H 7.14 0.02 1 45 . 8 TYR H H 8.24 0.02 1 46 . 8 TYR HA H 4.60 0.02 1 47 . 8 TYR HB2 H 2.98 0.02 1 48 . 8 TYR HB3 H 2.98 0.02 1 49 . 8 TYR HD1 H 7.07 0.02 1 50 . 8 TYR HD2 H 7.07 0.02 1 51 . 8 TYR HE1 H 6.78 0.02 1 52 . 8 TYR HE2 H 6.78 0.02 1 53 . 9 GLY H H 8.39 0.02 1 54 . 9 GLY HA2 H 3.96 0.02 1 55 . 9 GLY HA3 H 3.89 0.02 1 56 . 10 SER H H 8.17 0.02 1 57 . 10 SER HA H 4.51 0.02 1 58 . 10 SER HB2 H 3.83 0.02 1 59 . 10 SER HB3 H 3.83 0.02 1 60 . 11 VAL H H 8.23 0.02 1 61 . 11 VAL HA H 4.15 0.02 1 62 . 11 VAL HB H 2.04 0.02 1 63 . 11 VAL HG1 H 0.88 0.02 1 64 . 11 VAL HG2 H 0.88 0.02 1 65 . 12 VAL H H 8.26 0.02 1 66 . 12 VAL HA H 4.12 0.02 1 67 . 12 VAL HB H 1.94 0.02 1 68 . 12 VAL HG1 H 0.86 0.02 1 69 . 12 VAL HG2 H 0.77 0.02 1 70 . 13 THR H H 8.16 0.02 1 71 . 13 THR HA H 4.32 0.02 1 72 . 13 THR HB H 4.10 0.02 1 73 . 13 THR HG2 H 1.11 0.02 1 74 . 14 TYR H H 8.28 0.02 1 75 . 14 TYR HA H 4.59 0.02 1 76 . 14 TYR HB2 H 3.12 0.02 1 77 . 14 TYR HB3 H 3.02 0.02 1 78 . 15 ARG H H 8.24 0.02 1 79 . 15 ARG HA H 4.33 0.02 1 80 . 15 ARG HB2 H 1.79 0.02 1 81 . 15 ARG HB3 H 1.66 0.02 1 82 . 15 ARG HG2 H 1.53 0.02 1 83 . 15 ARG HG3 H 1.53 0.02 1 84 . 15 ARG HD2 H 3.15 0.02 1 85 . 15 ARG HD3 H 3.15 0.02 1 86 . 15 ARG HH11 H 7.07 0.02 1 87 . 15 ARG HH21 H 7.07 0.02 1 88 . 16 SER H H 8.28 0.02 1 89 . 16 SER HA H 4.39 0.02 1 90 . 16 SER HB2 H 3.81 0.02 1 91 . 16 SER HB3 H 3.81 0.02 1 92 . 17 ASN H H 8.52 0.02 1 93 . 17 ASN HA H 4.99 0.02 1 94 . 17 ASN HB2 H 2.83 0.02 1 95 . 17 ASN HB3 H 2.67 0.02 1 96 . 19 GLY H H 8.45 0.02 1 97 . 19 GLY HA2 H 3.99 0.02 1 98 . 19 GLY HA3 H 3.99 0.02 1 99 . 20 SER H H 8.22 0.02 1 100 . 20 SER HA H 4.46 0.02 1 101 . 20 SER HB2 H 3.94 0.02 1 102 . 20 SER HB3 H 3.88 0.02 1 103 . 21 GLY H H 8.55 0.02 1 104 . 21 GLY HA2 H 3.98 0.02 1 105 . 21 GLY HA3 H 3.98 0.02 1 106 . 22 GLY H H 8.28 0.02 1 107 . 22 GLY HA2 H 3.95 0.02 1 108 . 22 GLY HA3 H 3.95 0.02 1 109 . 23 ARG H H 8.12 0.02 1 110 . 23 ARG HA H 4.31 0.02 1 111 . 23 ARG HB2 H 1.81 0.02 1 112 . 23 ARG HB3 H 1.73 0.02 1 113 . 23 ARG HG2 H 1.82 0.02 1 114 . 23 ARG HG3 H 1.82 0.02 1 115 . 23 ARG HD2 H 3.16 0.02 1 116 . 23 ARG HD3 H 3.16 0.02 1 117 . 23 ARG HH11 H 7.16 0.02 1 118 . 23 ARG HH21 H 7.16 0.02 1 119 . 24 LYS H H 8.39 0.02 1 120 . 24 LYS HA H 4.30 0.02 1 121 . 24 LYS HB2 H 1.66 0.02 1 122 . 24 LYS HB3 H 1.66 0.02 1 123 . 24 LYS HG2 H 1.37 0.02 1 124 . 24 LYS HG3 H 1.28 0.02 1 125 . 24 LYS HD2 H 1.66 0.02 1 126 . 24 LYS HD3 H 1.66 0.02 1 127 . 24 LYS HE2 H 2.93 0.02 1 128 . 24 LYS HE3 H 2.93 0.02 1 129 . 24 LYS HZ H 7.52 0.02 1 130 . 25 VAL H H 8.14 0.02 1 131 . 25 VAL HA H 4.10 0.02 1 132 . 25 VAL HB H 2.04 0.02 1 133 . 25 VAL HG1 H 0.92 0.02 1 134 . 25 VAL HG2 H 0.92 0.02 1 135 . 26 PHE H H 8.34 0.02 1 136 . 26 PHE HA H 4.63 0.02 1 137 . 26 PHE HB2 H 3.06 0.02 1 138 . 26 PHE HB3 H 2.98 0.02 1 139 . 26 PHE HD1 H 7.21 0.02 1 140 . 26 PHE HD2 H 7.21 0.02 1 141 . 26 PHE HE1 H 7.31 0.02 1 142 . 26 PHE HE2 H 7.31 0.02 1 143 . 27 GLU H H 8.17 0.02 1 144 . 27 GLU HA H 4.37 0.02 1 145 . 27 GLU HB2 H 1.87 0.02 1 146 . 27 GLU HB3 H 1.87 0.02 1 147 . 27 GLU HG2 H 2.34 0.02 1 148 . 27 GLU HG3 H 2.01 0.02 1 149 . 28 LEU H H 8.24 0.02 1 150 . 28 LEU HA H 4.35 0.02 1 151 . 28 LEU HB2 H 1.79 0.02 1 152 . 28 LEU HB3 H 1.66 0.02 1 153 . 28 LEU HG H 1.53 0.02 1 154 . 28 LEU HD1 H 1.12 0.02 1 155 . 28 LEU HD2 H 1.12 0.02 1 156 . 29 VAL H H 8.08 0.02 1 157 . 29 VAL HA H 4.08 0.02 1 158 . 29 VAL HB H 1.96 0.02 1 159 . 29 VAL HG1 H 0.85 0.02 1 160 . 29 VAL HG2 H 0.85 0.02 1 161 . 30 GLY H H 8.48 0.02 1 162 . 30 GLY HA2 H 3.92 0.02 1 163 . 30 GLY HA3 H 3.92 0.02 1 164 . 31 GLU H H 8.11 0.02 1 165 . 31 GLU HA H 4.71 0.02 1 166 . 31 GLU HB2 H 1.89 0.02 1 167 . 31 GLU HB3 H 1.89 0.02 1 168 . 31 GLU HG2 H 2.10 0.02 2 169 . 31 GLU HG3 H 2.46 0.02 2 170 . 33 SER H H 8.39 0.02 1 171 . 33 SER HA H 4.43 0.02 1 172 . 33 SER HB2 H 3.85 0.02 1 173 . 33 SER HB3 H 3.79 0.02 1 174 . 34 ILE H H 7.99 0.02 1 175 . 34 ILE HA H 4.15 0.02 1 176 . 34 ILE HB H 1.75 0.02 1 177 . 34 ILE HG12 H 1.01 0.02 1 178 . 34 ILE HG13 H 1.01 0.02 1 179 . 34 ILE HG2 H 1.01 0.02 1 180 . 34 ILE HD1 H 0.75 0.02 1 181 . 35 TYR H H 8.15 0.02 1 182 . 35 TYR HA H 4.69 0.02 1 183 . 35 TYR HB2 H 3.14 0.02 1 184 . 35 TYR HB3 H 2.84 0.02 1 185 . 35 TYR HD1 H 7.12 0.02 1 186 . 35 TYR HD2 H 7.12 0.02 1 187 . 35 TYR HE1 H 6.15 0.02 1 188 . 35 TYR HE2 H 6.15 0.02 1 189 . 36 SER H H 8.09 0.02 1 190 . 36 SER HA H 4.43 0.02 1 191 . 36 SER HB2 H 3.92 0.02 1 192 . 36 SER HB3 H 3.85 0.02 1 stop_ save_ save_chemical_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-54), monomer' _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 SER HA H 4.25 0.02 1 2 . 1 SER HB2 H 4.13 0.02 1 3 . 1 SER HB3 H 4.13 0.02 1 4 . 2 THR H H 8.60 0.02 1 5 . 2 THR HA H 4.33 0.02 1 6 . 2 THR HB H 4.39 0.02 1 7 . 2 THR HG2 H 1.41 0.02 1 8 . 3 ARG H H 8.18 0.02 1 9 . 3 ARG HA H 4.28 0.02 1 10 . 3 ARG HB2 H 1.98 0.02 1 11 . 3 ARG HB3 H 1.93 0.02 1 12 . 3 ARG HG2 H 1.84 0.02 1 13 . 3 ARG HG3 H 1.77 0.02 1 14 . 3 ARG HD2 H 3.25 0.02 1 15 . 3 ARG HD3 H 3.25 0.02 1 16 . 3 ARG HH11 H 7.09 0.02 1 17 . 3 ARG HH21 H 7.09 0.02 1 18 . 4 GLU H H 7.91 0.02 1 19 . 4 GLU HA H 4.30 0.02 1 20 . 4 GLU HB2 H 2.19 0.02 1 21 . 4 GLU HB3 H 2.19 0.02 1 22 . 4 GLU HG2 H 2.54 0.02 1 23 . 4 GLU HG3 H 2.54 0.02 1 24 . 5 ASN H H 8.02 0.02 1 25 . 5 ASN HA H 4.65 0.02 1 26 . 5 ASN HB2 H 2.92 0.02 1 27 . 5 ASN HB3 H 2.92 0.02 1 28 . 5 ASN HD21 H 7.51 0.02 1 29 . 5 ASN HD22 H 6.48 0.02 1 30 . 6 PHE H H 8.08 0.02 1 31 . 6 PHE HA H 4.50 0.02 1 32 . 6 PHE HB2 H 3.18 0.02 1 33 . 6 PHE HB3 H 3.18 0.02 1 34 . 6 PHE HD1 H 7.21 0.02 1 35 . 6 PHE HD2 H 7.21 0.02 1 36 . 6 PHE HE1 H 6.48 0.02 1 37 . 6 PHE HE2 H 6.48 0.02 1 38 . 7 HIS H H 8.23 0.02 1 39 . 7 HIS HA H 4.53 0.02 1 40 . 7 HIS HB2 H 3.37 0.02 1 41 . 7 HIS HB3 H 3.30 0.02 1 42 . 7 HIS HD1 H 8.45 0.02 1 43 . 7 HIS HE1 H 7.03 0.02 1 44 . 8 TYR H H 8.11 0.02 1 45 . 8 TYR HA H 4.34 0.02 1 46 . 8 TYR HB2 H 3.15 0.02 1 47 . 8 TYR HB3 H 3.15 0.02 1 48 . 8 TYR HD1 H 7.12 0.02 1 49 . 8 TYR HD2 H 7.12 0.02 1 50 . 8 TYR HE1 H 6.77 0.02 1 51 . 8 TYR HE2 H 6.77 0.02 1 52 . 9 GLY H H 8.30 0.02 1 53 . 9 GLY HA2 H 3.95 0.02 1 54 . 9 GLY HA3 H 3.84 0.02 1 55 . 10 SER H H 8.00 0.02 1 56 . 10 SER HA H 4.23 0.02 1 57 . 10 SER HB2 H 4.03 0.02 1 58 . 10 SER HB3 H 3.90 0.02 1 59 . 11 VAL H H 7.69 0.02 1 60 . 11 VAL HA H 3.87 0.02 1 61 . 11 VAL HB H 2.27 0.02 1 62 . 11 VAL HG1 H 1.10 0.02 1 63 . 11 VAL HG2 H 1.10 0.02 1 64 . 12 VAL H H 7.90 0.02 1 65 . 12 VAL HA H 3.79 0.02 1 66 . 12 VAL HG1 H 1.03 0.02 1 67 . 12 VAL HG2 H 1.03 0.02 1 68 . 13 THR H H 7.91 0.02 1 69 . 13 THR HA H 4.06 0.02 1 70 . 13 THR HG2 H 1.34 0.02 1 71 . 14 TYR H H 7.98 0.02 1 72 . 14 TYR HA H 4.38 0.02 1 73 . 14 TYR HB2 H 3.22 0.02 1 74 . 14 TYR HB3 H 3.22 0.02 1 75 . 14 TYR HD1 H 7.11 0.02 1 76 . 14 TYR HD2 H 7.11 0.02 1 77 . 14 TYR HE1 H 6.76 0.02 1 78 . 14 TYR HE2 H 6.76 0.02 1 79 . 15 ARG H H 8.21 0.02 1 80 . 15 ARG HA H 4.18 0.02 1 81 . 15 ARG HB2 H 1.98 0.02 1 82 . 15 ARG HB3 H 1.98 0.02 1 83 . 15 ARG HD2 H 3.21 0.02 1 84 . 15 ARG HD3 H 3.21 0.02 1 85 . 15 ARG HH11 H 7.06 0.02 1 86 . 15 ARG HH21 H 7.06 0.02 1 87 . 16 SER H H 7.81 0.02 1 88 . 16 SER HA H 4.45 0.02 1 89 . 16 SER HB2 H 4.02 0.02 1 90 . 16 SER HB3 H 3.96 0.02 1 91 . 17 ASN H H 7.74 0.02 1 92 . 17 ASN HA H 4.97 0.02 1 93 . 17 ASN HB2 H 3.02 0.02 1 94 . 17 ASN HB3 H 2.89 0.02 1 95 . 17 ASN HD21 H 7.51 0.02 1 96 . 17 ASN HD22 H 6.48 0.02 1 97 . 18 PRO HA H 4.41 0.02 1 98 . 18 PRO HB2 H 1.67 0.02 1 99 . 18 PRO HB3 H 1.82 0.02 1 100 . 18 PRO HG2 H 1.73 0.02 1 101 . 18 PRO HG3 H 1.73 0.02 1 102 . 18 PRO HD2 H 3.99 0.02 1 103 . 18 PRO HD3 H 3.87 0.02 1 104 . 19 GLY H H 8.42 0.02 1 105 . 19 GLY HA2 H 4.08 0.02 1 106 . 19 GLY HA3 H 3.91 0.02 1 107 . 20 SER H H 7.98 0.02 1 108 . 20 SER HA H 4.38 0.02 1 109 . 20 SER HB2 H 4.00 0.02 1 110 . 20 SER HB3 H 3.89 0.02 1 111 . 21 GLY H H 8.24 0.02 1 112 . 21 GLY HA2 H 3.99 0.02 1 113 . 21 GLY HA3 H 3.99 0.02 1 114 . 22 GLY H H 8.10 0.02 1 115 . 22 GLY HA2 H 3.96 0.02 1 116 . 22 GLY HA3 H 3.96 0.02 1 117 . 23 ARG H H 7.80 0.02 1 118 . 23 ARG HA H 4.30 0.02 1 119 . 23 ARG HB2 H 2.00 0.02 1 120 . 23 ARG HB3 H 2.00 0.02 1 121 . 23 ARG HG2 H 1.82 0.02 1 122 . 23 ARG HG3 H 1.82 0.02 1 123 . 23 ARG HD2 H 3.27 0.02 1 124 . 23 ARG HD3 H 3.27 0.02 1 125 . 23 ARG HH11 H 7.07 0.02 1 126 . 23 ARG HH21 H 7.07 0.02 1 127 . 24 LYS H H 7.86 0.02 1 128 . 24 LYS HA H 4.29 0.02 1 129 . 24 LYS HB2 H 1.91 0.02 1 130 . 24 LYS HB3 H 1.91 0.02 1 131 . 24 LYS HG2 H 1.60 0.02 1 132 . 24 LYS HG3 H 1.60 0.02 1 133 . 24 LYS HD2 H 1.84 0.02 1 134 . 24 LYS HD3 H 1.84 0.02 1 135 . 24 LYS HE2 H 3.26 0.02 1 136 . 24 LYS HE3 H 3.16 0.02 1 137 . 24 LYS HZ H 6.85 0.02 1 138 . 25 VAL H H 7.62 0.02 1 139 . 25 VAL HA H 3.91 0.02 1 140 . 25 VAL HB H 2.15 0.02 1 141 . 25 VAL HG1 H 1.07 0.02 1 142 . 25 VAL HG2 H 0.97 0.02 1 143 . 26 PHE H H 7.57 0.02 1 144 . 26 PHE HA H 4.49 0.02 1 145 . 26 PHE HB2 H 3.17 0.02 1 146 . 26 PHE HB3 H 3.17 0.02 1 147 . 26 PHE HD1 H 7.24 0.02 1 148 . 26 PHE HD2 H 7.24 0.02 1 149 . 26 PHE HE1 H 7.25 0.02 1 150 . 26 PHE HE2 H 7.25 0.02 1 151 . 27 GLU H H 7.86 0.02 1 152 . 27 GLU HA H 4.29 0.02 1 153 . 27 GLU HB2 H 2.25 0.02 1 154 . 27 GLU HB3 H 2.25 0.02 1 155 . 27 GLU HG2 H 2.57 0.02 1 156 . 27 GLU HG3 H 2.57 0.02 1 157 . 28 LEU H H 7.80 0.02 1 158 . 28 LEU HA H 4.32 0.02 1 159 . 28 LEU HB2 H 1.91 0.02 1 160 . 28 LEU HB3 H 1.91 0.02 1 161 . 28 LEU HG H 1.75 0.02 1 162 . 28 LEU HD1 H 1.02 0.02 1 163 . 28 LEU HD2 H 1.02 0.02 1 164 . 29 VAL H H 7.71 0.02 1 165 . 29 VAL HA H 4.15 0.02 1 166 . 29 VAL HB H 2.28 0.02 1 167 . 29 VAL HG1 H 1.11 0.02 1 168 . 29 VAL HG2 H 1.11 0.02 1 169 . 30 GLY H H 7.95 0.02 1 170 . 30 GLY HA2 H 3.94 0.02 1 171 . 30 GLY HA3 H 3.94 0.02 1 172 . 31 GLU H H 7.74 0.02 1 173 . 31 GLU HA H 4.69 0.02 1 174 . 31 GLU HB2 H 2.27 0.02 1 175 . 31 GLU HB3 H 2.13 0.02 1 176 . 31 GLU HG2 H 2.59 0.02 1 177 . 31 GLU HG3 H 2.59 0.02 1 178 . 32 PRO HA H 4.45 0.02 1 179 . 32 PRO HB2 H 2.31 0.02 1 180 . 32 PRO HB3 H 1.96 0.02 1 181 . 32 PRO HG2 H 2.11 0.02 1 182 . 32 PRO HG3 H 2.05 0.02 1 183 . 32 PRO HD2 H 3.83 0.02 1 184 . 32 PRO HD3 H 3.71 0.02 1 185 . 33 SER H H 7.94 0.02 1 186 . 33 SER HA H 4.47 0.02 1 187 . 33 SER HB2 H 3.98 0.02 1 188 . 33 SER HB3 H 3.90 0.02 1 189 . 34 ILE H H 7.59 0.02 1 190 . 34 ILE HA H 4.15 0.02 1 191 . 34 ILE HB H 1.90 0.02 1 192 . 34 ILE HG12 H 1.26 0.02 1 193 . 34 ILE HG13 H 1.26 0.02 1 194 . 34 ILE HG2 H 0.88 0.02 1 195 . 34 ILE HD1 H 1.17 0.02 1 196 . 35 TYR H H 7.59 0.02 1 197 . 35 TYR HA H 4.69 0.02 1 198 . 35 TYR HB2 H 3.26 0.02 1 199 . 35 TYR HB3 H 2.94 0.02 1 200 . 35 TYR HD1 H 7.13 0.02 1 201 . 35 TYR HD2 H 7.13 0.02 1 202 . 35 TYR HE1 H 6.77 0.02 1 203 . 35 TYR HE2 H 6.77 0.02 1 204 . 36 SER H H 7.66 0.02 1 205 . 36 SER HA H 4.56 0.02 1 206 . 36 SER HB2 H 4.05 0.02 1 207 . 36 SER HB3 H 3.97 0.02 1 stop_ save_