data_6082 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure in solution of SFA8, a Albumin 2S from Sunflower seeds ; _BMRB_accession_number 6082 _BMRB_flat_file_name bmr6082.str _Entry_type original _Submission_date 2004-01-23 _Accession_date 2004-01-23 _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 Pantoja-Uceda David D. . 2 Bruix Marta M. . 3 Shewry Peter P. . 4 Santoro Jorge J. . 5 Rico Manuel M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-25 original BMRB . stop_ _Original_release_date 2004-01-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a Methionine-Rich 2S Albumin form Sunflower Seeds: Relationship to Its Allergenic and Emulsifying Properties(,). ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15170335 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David D. . 2 Shewry Peter P.R. . 3 Bruix Marta M. . 4 Tatham Arthur A.S. . 5 Santoro Jorge J. . 6 Rico Manuel M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6976 _Page_last 6986 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_SFA8 _Saveframe_category molecular_system _Mol_system_name 'methionine-rich 2S albumin from Sunflower seed' _Abbreviation_common SFA8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SFA8 monomer' $SFA8 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'storage protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SFA8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'methionine-rich 2S albumin from Sunflower seed' _Abbreviation_common SFA8 _Molecular_mass 12133 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; PYGRGRTESGCYQQMEEAEM LNHCGMYLMKNLGERSQVSP RMREEDHKQLCCMQLKNLDE KCMCPAIMMMLNEPMWIRMR DQVMSMAHNLPIECNLMSQP CQM ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 TYR 3 GLY 4 ARG 5 GLY 6 ARG 7 THR 8 GLU 9 SER 10 GLY 11 CYS 12 TYR 13 GLN 14 GLN 15 MET 16 GLU 17 GLU 18 ALA 19 GLU 20 MET 21 LEU 22 ASN 23 HIS 24 CYS 25 GLY 26 MET 27 TYR 28 LEU 29 MET 30 LYS 31 ASN 32 LEU 33 GLY 34 GLU 35 ARG 36 SER 37 GLN 38 VAL 39 SER 40 PRO 41 ARG 42 MET 43 ARG 44 GLU 45 GLU 46 ASP 47 HIS 48 LYS 49 GLN 50 LEU 51 CYS 52 CYS 53 MET 54 GLN 55 LEU 56 LYS 57 ASN 58 LEU 59 ASP 60 GLU 61 LYS 62 CYS 63 MET 64 CYS 65 PRO 66 ALA 67 ILE 68 MET 69 MET 70 MET 71 LEU 72 ASN 73 GLU 74 PRO 75 MET 76 TRP 77 ILE 78 ARG 79 MET 80 ARG 81 ASP 82 GLN 83 VAL 84 MET 85 SER 86 MET 87 ALA 88 HIS 89 ASN 90 LEU 91 PRO 92 ILE 93 GLU 94 CYS 95 ASN 96 LEU 97 MET 98 SER 99 GLN 100 PRO 101 CYS 102 GLN 103 MET stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 PDB 1S6D 'Structure In Solution Of A Methionine-Rich 2s Albumin Protein From Sunflower Seed' 100.00 103 100.00 100.00 5.44e-53 EMBL CAA40015 'pre-pro-seed albumin [Helianthus annuus]' 100.00 141 100.00 100.00 7.16e-55 SWISS-PROT P23110 'Albumin-8 precursor (Methionine-rich 2S protein) (SFA8)' 100.00 141 100.00 100.00 7.16e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SFA8 'common sunflower' 4232 Eukaryota Viridiplantae Helianthus annuus 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 $SFA8 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SFA8 1.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_XwinNMR _Saveframe_category software _Name xwinnmr _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.1 n/a temperature 308 0.1 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label COSY TOCSY NOESY stop_ loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SFA8 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 PRO HA H 4.319 0.01 1 2 . 1 PRO HB2 H 2.419 0.01 2 3 . 1 PRO HB3 H 2.019 0.01 2 4 . 1 PRO HG2 H 1.970 0.01 1 5 . 1 PRO HD2 H 3.393 0.01 1 6 . 2 TYR H H 8.684 0.01 1 7 . 2 TYR HA H 4.586 0.01 1 8 . 2 TYR HB2 H 3.083 0.01 2 9 . 2 TYR HB3 H 2.980 0.01 2 10 . 2 TYR HE1 H 6.844 0.01 1 11 . 2 TYR HD1 H 7.144 0.01 1 12 . 3 GLY H H 8.340 0.01 1 13 . 3 GLY HA2 H 3.902 0.01 1 14 . 4 ARG H H 8.168 0.01 1 15 . 4 ARG HA H 4.353 0.01 1 16 . 4 ARG HB3 H 1.741 0.01 2 17 . 4 ARG HB2 H 1.886 0.01 2 18 . 4 ARG HG2 H 1.633 0.01 2 19 . 4 ARG HD2 H 3.208 0.01 1 20 . 4 ARG HE H 7.190 0.01 1 21 . 5 GLY H H 8.439 0.01 1 22 . 5 GLY HA2 H 3.961 0.01 1 23 . 6 ARG H H 8.248 0.01 1 24 . 6 ARG HA H 4.396 0.01 1 25 . 6 ARG HB3 H 1.779 0.01 2 26 . 6 ARG HB2 H 1.873 0.01 2 27 . 6 ARG HG2 H 1.623 0.01 1 28 . 6 ARG HD2 H 3.176 0.01 1 29 . 6 ARG HE H 7.162 0.01 1 30 . 7 THR H H 8.183 0.01 1 31 . 7 THR HA H 4.323 0.01 1 32 . 7 THR HB H 4.195 0.01 1 33 . 7 THR HG2 H 1.200 0.01 1 34 . 8 GLU H H 8.393 0.01 1 35 . 8 GLU HA H 4.449 0.01 1 36 . 8 GLU HB3 H 1.974 0.01 2 37 . 8 GLU HB2 H 2.124 0.01 2 38 . 8 GLU HG2 H 2.440 0.01 1 39 . 9 SER H H 8.360 0.01 1 40 . 9 SER HA H 4.487 0.01 1 41 . 9 SER HB2 H 3.956 0.01 2 42 . 9 SER HB3 H 3.922 0.01 2 43 . 10 GLY H H 8.615 0.01 1 44 . 10 GLY HA2 H 4.120 0.01 2 45 . 11 CYS H H 8.594 0.01 1 46 . 11 CYS HA H 4.596 0.01 1 47 . 11 CYS HB2 H 2.933 0.01 2 48 . 11 CYS HB3 H 2.871 0.01 2 49 . 12 TYR H H 8.672 0.01 1 50 . 12 TYR HA H 4.138 0.01 1 51 . 12 TYR HB2 H 3.116 0.01 2 52 . 12 TYR HB3 H 2.986 0.01 2 53 . 12 TYR HE1 H 6.753 0.01 1 54 . 12 TYR HD1 H 7.118 0.01 1 55 . 13 GLN H H 7.981 0.01 1 56 . 13 GLN HA H 4.048 0.01 1 57 . 13 GLN HB2 H 2.247 0.01 2 58 . 13 GLN HB3 H 2.126 0.01 2 59 . 13 GLN HG2 H 2.488 0.01 2 60 . 13 GLN HG3 H 2.451 0.01 2 61 . 13 GLN HE21 H 7.437 0.01 2 62 . 13 GLN HE22 H 6.899 0.01 2 63 . 14 GLN H H 7.855 0.01 1 64 . 14 GLN HA H 3.993 0.01 1 65 . 14 GLN HB3 H 2.347 0.01 2 66 . 14 GLN HG2 H 2.631 0.01 2 67 . 14 GLN HE21 H 7.030 0.01 2 68 . 14 GLN HE22 H 6.402 0.01 2 69 . 15 MET H H 8.139 0.01 1 70 . 15 MET HA H 3.797 0.01 1 71 . 15 MET HB2 H 2.291 0.01 2 72 . 15 MET HB3 H 2.004 0.01 2 73 . 15 MET HG2 H 2.543 0.01 2 74 . 15 MET HG3 H 2.294 0.01 2 75 . 15 MET HE H 1.912 0.01 1 76 . 16 GLU H H 8.241 0.01 1 77 . 16 GLU HA H 3.953 0.01 1 78 . 16 GLU HB3 H 1.956 0.01 2 79 . 16 GLU HB2 H 2.071 0.01 2 80 . 16 GLU HG3 H 2.142 0.01 2 81 . 16 GLU HG2 H 2.293 0.01 2 82 . 17 GLU H H 7.937 0.01 1 83 . 17 GLU HA H 4.183 0.01 1 84 . 17 GLU HB3 H 2.236 0.01 2 85 . 17 GLU HB2 H 2.252 0.01 2 86 . 17 GLU HG3 H 2.587 0.01 2 87 . 17 GLU HG2 H 2.683 0.01 2 88 . 18 ALA H H 7.488 0.01 1 89 . 18 ALA HA H 4.637 0.01 1 90 . 18 ALA HB H 1.417 0.01 1 91 . 19 GLU H H 7.715 0.01 1 92 . 19 GLU HA H 3.946 0.01 1 93 . 19 GLU HB3 H 2.180 0.01 2 94 . 19 GLU HB2 H 2.266 0.01 2 95 . 19 GLU HG3 H 2.441 0.01 2 96 . 19 GLU HG2 H 2.514 0.01 2 97 . 20 MET H H 8.439 0.01 1 98 . 20 MET HA H 4.400 0.01 1 99 . 20 MET HB2 H 1.932 0.01 2 100 . 20 MET HG2 H 2.315 0.01 1 101 . 21 LEU H H 8.288 0.01 1 102 . 21 LEU HA H 3.973 0.01 1 103 . 21 LEU HB2 H 2.180 0.01 2 104 . 21 LEU HB3 H 1.372 0.01 2 105 . 21 LEU HG H 1.450 0.01 1 106 . 21 LEU HD1 H 0.844 0.01 2 107 . 21 LEU HD2 H 0.772 0.01 2 108 . 22 ASN H H 7.873 0.01 1 109 . 22 ASN HA H 4.371 0.01 1 110 . 22 ASN HB2 H 3.128 0.01 2 111 . 22 ASN HB3 H 3.046 0.01 2 112 . 22 ASN HD21 H 7.388 0.01 2 113 . 22 ASN HD22 H 6.362 0.01 2 114 . 23 HIS H H 9.588 0.01 1 115 . 23 HIS HA H 4.604 0.01 1 116 . 23 HIS HB2 H 3.142 0.01 2 117 . 23 HIS HB3 H 3.073 0.01 2 118 . 23 HIS HD2 H 7.262 0.01 2 119 . 23 HIS HE1 H 8.734 0.01 2 120 . 24 CYS H H 8.088 0.01 1 121 . 24 CYS HA H 4.758 0.01 1 122 . 24 CYS HB2 H 3.395 0.01 2 123 . 24 CYS HB3 H 2.846 0.01 2 124 . 25 GLY H H 7.858 0.01 1 125 . 25 GLY HA2 H 4.600 0.01 1 126 . 26 MET H H 7.662 0.01 1 127 . 26 MET HA H 4.128 0.01 1 128 . 26 MET HB2 H 2.127 0.01 2 129 . 26 MET HB3 H 1.751 0.01 2 130 . 26 MET HG2 H 2.659 0.01 2 131 . 27 TYR H H 7.848 0.01 1 132 . 27 TYR HA H 4.358 0.01 1 133 . 27 TYR HB2 H 3.315 0.01 2 134 . 27 TYR HB3 H 3.158 0.01 2 135 . 27 TYR HE1 H 6.747 0.01 1 136 . 27 TYR HD1 H 7.033 0.01 1 137 . 28 LEU H H 7.996 0.01 1 138 . 28 LEU HA H 3.665 0.01 1 139 . 28 LEU HB2 H 2.004 0.01 2 140 . 28 LEU HB3 H 1.225 0.01 2 141 . 28 LEU HG H 2.053 0.01 1 142 . 28 LEU HD1 H 0.768 0.01 2 143 . 28 LEU HD2 H 0.612 0.01 2 144 . 29 MET H H 8.111 0.01 1 145 . 29 MET HA H 4.178 0.01 1 146 . 29 MET HB2 H 2.275 0.01 2 147 . 29 MET HB3 H 2.169 0.01 2 148 . 29 MET HG2 H 2.639 0.01 2 149 . 30 LYS H H 8.080 0.01 1 150 . 30 LYS HA H 4.122 0.01 1 151 . 30 LYS HB2 H 1.930 0.01 2 152 . 30 LYS HB3 H 1.938 0.01 2 153 . 30 LYS HG2 H 1.514 0.01 1 154 . 30 LYS HD2 H 1.697 0.01 1 155 . 30 LYS HE2 H 2.990 0.01 1 156 . 31 ASN H H 7.769 0.01 1 157 . 31 ASN HA H 4.545 0.01 1 158 . 31 ASN HB2 H 2.648 0.01 2 159 . 31 ASN HB3 H 2.443 0.01 2 160 . 31 ASN HD21 H 7.005 0.01 2 161 . 31 ASN HD22 H 6.358 0.01 2 162 . 32 LEU H H 7.593 0.01 1 163 . 32 LEU HA H 4.211 0.01 1 164 . 32 LEU HB2 H 1.740 0.01 2 165 . 32 LEU HB3 H 1.718 0.01 2 166 . 32 LEU HG H 1.762 0.01 1 167 . 32 LEU HD1 H 0.963 0.01 2 168 . 32 LEU HD2 H 0.884 0.01 2 169 . 33 GLY H H 8.078 0.01 1 170 . 33 GLY HA2 H 3.967 0.01 1 171 . 34 GLU H H 7.952 0.01 1 172 . 34 GLU HA H 4.360 0.01 1 173 . 34 GLU HB3 H 2.036 0.01 2 174 . 34 GLU HB2 H 2.138 0.01 2 175 . 34 GLU HG3 H 2.500 0.01 2 176 . 34 GLU HG2 H 2.489 0.01 2 177 . 35 ARG H H 8.283 0.01 1 178 . 35 ARG HA H 4.319 0.01 1 179 . 35 ARG HB3 H 1.851 0.01 2 180 . 35 ARG HB2 H 1.832 0.01 2 181 . 35 ARG HG3 H 1.694 0.01 2 182 . 35 ARG HG2 H 1.691 0.01 1 183 . 35 ARG HD2 H 3.225 0.01 1 184 . 35 ARG HE H 7.187 0.01 1 185 . 36 SER H H 8.131 0.01 1 186 . 36 SER HA H 4.437 0.01 1 187 . 36 SER HB2 H 3.927 0.01 2 188 . 36 SER HB3 H 3.878 0.01 2 189 . 37 GLN H H 7.956 0.01 1 190 . 37 GLN HA H 4.385 0.01 1 191 . 38 VAL H H 8.004 0.01 1 192 . 38 VAL HA H 4.180 0.01 1 193 . 38 VAL HB H 2.108 0.01 1 194 . 38 VAL HG1 H 0.935 0.01 1 195 . 39 SER H H 8.222 0.01 1 196 . 39 SER HA H 4.792 0.01 1 197 . 39 SER HB2 H 3.985 0.01 2 198 . 39 SER HB3 H 3.875 0.01 2 199 . 40 PRO HA H 4.385 0.01 1 200 . 40 PRO HB2 H 2.360 0.01 2 201 . 40 PRO HG2 H 2.054 0.01 2 202 . 40 PRO HG3 H 1.978 0.01 2 203 . 40 PRO HD2 H 3.799 0.01 2 204 . 40 PRO HD3 H 3.877 0.01 2 205 . 41 ARG H H 8.184 0.01 1 206 . 41 ARG HA H 4.242 0.01 1 207 . 41 ARG HB3 H 1.795 0.01 2 208 . 41 ARG HB2 H 1.874 0.01 2 209 . 41 ARG HG2 H 1.677 0.01 2 210 . 41 ARG HD2 H 3.220 0.01 1 211 . 41 ARG HE H 7.188 0.01 1 212 . 42 MET H H 7.932 0.01 1 213 . 42 MET HA H 4.437 0.01 1 214 . 42 MET HB2 H 2.065 0.01 2 215 . 42 MET HG2 H 2.601 0.01 2 216 . 42 MET HG3 H 2.532 0.01 2 217 . 43 ARG H H 8.093 0.01 1 218 . 43 ARG HA H 4.284 0.01 1 219 . 43 ARG HB2 H 1.911 0.01 2 220 . 43 ARG HG2 H 1.673 0.01 1 221 . 43 ARG HD2 H 3.225 0.01 1 222 . 45 GLU H H 7.581 0.01 1 223 . 45 GLU HA H 4.167 0.01 1 224 . 45 GLU HB2 H 2.192 0.01 2 225 . 45 GLU HG2 H 2.386 0.01 2 226 . 46 ASP H H 8.289 0.01 1 227 . 46 ASP HA H 4.633 0.01 1 228 . 46 ASP HB2 H 2.855 0.01 2 229 . 46 ASP HB3 H 2.798 0.01 2 230 . 47 HIS H H 8.317 0.01 1 231 . 47 HIS HA H 4.490 0.01 1 232 . 47 HIS HB2 H 3.592 0.01 2 233 . 47 HIS HB3 H 3.314 0.01 2 234 . 47 HIS HD2 H 7.327 0.01 2 235 . 47 HIS HE1 H 8.599 0.01 2 236 . 48 LYS H H 8.347 0.01 1 237 . 48 LYS HA H 2.972 0.01 1 238 . 48 LYS HB2 H 1.577 0.01 2 239 . 48 LYS HB3 H 1.037 0.01 2 240 . 48 LYS HG2 H 0.692 0.01 1 241 . 48 LYS HD2 H 1.491 0.01 1 242 . 48 LYS HE2 H 2.810 0.01 1 243 . 49 GLN H H 8.068 0.01 1 244 . 49 GLN HA H 3.809 0.01 1 245 . 49 GLN HB2 H 2.024 0.01 2 246 . 49 GLN HB3 H 1.969 0.01 2 247 . 49 GLN HG2 H 2.365 0.01 1 248 . 49 GLN HG3 H 2.365 0.01 1 249 . 49 GLN HE21 H 7.010 0.01 2 250 . 49 GLN HE22 H 6.371 0.01 2 251 . 50 LEU H H 7.702 0.01 1 252 . 50 LEU HA H 3.973 0.01 1 253 . 50 LEU HB2 H 1.442 0.01 2 254 . 50 LEU HB3 H 0.745 0.01 2 255 . 50 LEU HG H 1.538 0.01 1 256 . 50 LEU HD1 H 0.615 0.01 2 257 . 50 LEU HD2 H 0.430 0.01 2 258 . 51 CYS H H 7.929 0.01 1 259 . 51 CYS HA H 4.574 0.01 1 260 . 51 CYS HB2 H 3.028 0.01 2 261 . 51 CYS HB3 H 2.914 0.01 2 262 . 52 CYS H H 8.455 0.01 1 263 . 52 CYS HA H 4.439 0.01 1 264 . 52 CYS HB2 H 3.219 0.01 2 265 . 52 CYS HB3 H 2.799 0.01 2 266 . 53 MET H H 8.193 0.01 1 267 . 53 MET HA H 4.105 0.01 1 268 . 53 MET HB2 H 2.148 0.01 2 269 . 53 MET HB3 H 2.037 0.01 2 270 . 53 MET HG2 H 2.724 0.01 2 271 . 53 MET HG3 H 2.591 0.01 2 272 . 53 MET HE H 2.000 0.01 1 273 . 54 GLN H H 7.589 0.01 1 274 . 54 GLN HA H 4.175 0.01 1 275 . 54 GLN HB2 H 2.587 0.01 2 276 . 54 GLN HB3 H 2.163 0.01 2 277 . 54 GLN HG2 H 2.842 0.01 2 278 . 54 GLN HG3 H 2.399 0.01 2 279 . 55 LEU H H 8.290 0.01 1 280 . 55 LEU HA H 3.915 0.01 1 281 . 55 LEU HB2 H 1.856 0.01 2 282 . 55 LEU HB3 H 1.433 0.01 2 283 . 55 LEU HG H 1.868 0.01 1 284 . 55 LEU HD1 H 0.862 0.01 2 285 . 55 LEU HD2 H 0.809 0.01 2 286 . 56 LYS H H 7.718 0.01 1 287 . 56 LYS HA H 4.040 0.01 1 288 . 56 LYS HB3 H 1.596 0.01 2 289 . 56 LYS HB2 H 1.942 0.01 1 290 . 56 LYS HG2 H 1.517 0.01 1 291 . 56 LYS HD2 H 1.678 0.01 1 292 . 56 LYS HE2 H 2.985 0.01 1 293 . 57 ASN H H 7.330 0.01 1 294 . 57 ASN HA H 4.602 0.01 1 295 . 57 ASN HB2 H 2.947 0.01 2 296 . 57 ASN HB3 H 2.812 0.01 2 297 . 57 ASN HD21 H 6.940 0.01 2 298 . 57 ASN HD22 H 7.387 0.01 2 299 . 58 LEU H H 7.660 0.01 1 300 . 58 LEU HA H 4.511 0.01 1 301 . 58 LEU HB2 H 1.919 0.01 2 302 . 58 LEU HB3 H 1.296 0.01 2 303 . 58 LEU HG H 1.793 0.01 1 304 . 58 LEU HD1 H 0.899 0.01 2 305 . 58 LEU HD2 H 0.674 0.01 2 306 . 59 ASP H H 8.663 0.01 1 307 . 59 ASP HA H 4.592 0.01 1 308 . 59 ASP HB2 H 2.863 0.01 1 309 . 60 GLU H H 8.966 0.01 1 310 . 60 GLU HA H 4.118 0.01 1 311 . 60 GLU HB3 H 2.202 0.01 2 312 . 60 GLU HB2 H 2.245 0.01 2 313 . 60 GLU HG3 H 2.572 0.01 2 314 . 60 GLU HG2 H 2.715 0.01 2 315 . 61 LYS H H 8.504 0.01 1 316 . 61 LYS HA H 4.191 0.01 1 317 . 61 LYS HB2 H 1.901 0.01 1 318 . 61 LYS HG2 H 1.470 0.01 1 319 . 61 LYS HD2 H 1.708 0.01 1 320 . 61 LYS HE2 H 3.019 0.01 1 321 . 62 CYS H H 8.120 0.01 1 322 . 62 CYS HA H 5.014 0.01 1 323 . 62 CYS HB2 H 3.074 0.01 2 324 . 62 CYS HB3 H 2.883 0.01 2 325 . 63 MET H H 7.680 0.01 1 326 . 63 MET HA H 3.914 0.01 1 327 . 63 MET HB2 H 2.274 0.01 2 328 . 63 MET HB3 H 1.867 0.01 2 329 . 63 MET HG2 H 2.682 0.01 2 330 . 63 MET HG3 H 2.434 0.01 2 331 . 63 MET HE H 2.123 0.01 1 332 . 64 CYS H H 9.236 0.01 1 333 . 64 CYS HA H 4.656 0.01 1 334 . 64 CYS HB2 H 3.169 0.01 2 335 . 64 CYS HB3 H 3.106 0.01 2 336 . 65 PRO HA H 4.231 0.01 1 337 . 65 PRO HB2 H 2.425 0.01 2 338 . 65 PRO HB3 H 2.384 0.01 2 339 . 65 PRO HG2 H 2.055 0.01 2 340 . 65 PRO HG3 H 1.733 0.01 2 341 . 65 PRO HD2 H 3.654 0.01 2 342 . 65 PRO HD3 H 3.554 0.01 2 343 . 66 ALA H H 8.167 0.01 1 344 . 66 ALA HA H 4.278 0.01 1 345 . 66 ALA HB H 1.474 0.01 1 346 . 67 ILE H H 7.855 0.01 1 347 . 67 ILE HA H 3.390 0.01 1 348 . 67 ILE HB H 2.002 0.01 1 349 . 67 ILE HG12 H 1.975 0.01 9 350 . 67 ILE HG13 H 0.707 0.01 9 351 . 67 ILE HD1 H 0.971 0.01 1 352 . 67 ILE HG2 H 0.775 0.01 1 353 . 68 MET H H 7.731 0.01 1 354 . 68 MET HA H 4.159 0.01 1 355 . 68 MET HB2 H 2.127 0.01 1 356 . 68 MET HG2 H 2.723 0.01 2 357 . 68 MET HG3 H 2.605 0.01 2 358 . 69 MET H H 8.386 0.01 1 359 . 69 MET HA H 4.073 0.01 1 360 . 69 MET HB2 H 2.351 0.01 2 361 . 69 MET HB3 H 2.044 0.01 2 362 . 69 MET HG2 H 2.786 0.01 2 363 . 69 MET HG3 H 2.618 0.01 2 364 . 70 MET H H 8.440 0.01 1 365 . 70 MET HA H 4.027 0.01 1 366 . 70 MET HB2 H 2.434 0.01 2 367 . 70 MET HB3 H 1.957 0.01 2 368 . 70 MET HG2 H 2.662 0.01 2 369 . 70 MET HG3 H 2.548 0.01 2 370 . 70 MET HE H 1.552 0.01 1 371 . 71 LEU H H 7.543 0.01 1 372 . 71 LEU HA H 3.907 0.01 1 373 . 71 LEU HB2 H 1.811 0.01 2 374 . 71 LEU HB3 H 1.323 0.01 2 375 . 71 LEU HG H 1.711 0.01 1 376 . 71 LEU HD1 H 0.651 0.01 2 377 . 71 LEU HD2 H 0.282 0.01 2 378 . 72 ASN H H 7.316 0.01 1 379 . 72 ASN HA H 4.868 0.01 1 380 . 72 ASN HB2 H 2.989 0.01 2 381 . 72 ASN HB3 H 2.714 0.01 2 382 . 72 ASN HD21 H 6.762 0.01 2 383 . 72 ASN HD22 H 7.460 0.01 2 384 . 73 GLU H H 7.891 0.01 1 385 . 73 GLU HA H 4.579 0.01 1 386 . 73 GLU HB3 H 2.403 0.01 2 387 . 73 GLU HB2 H 2.454 0.01 2 388 . 73 GLU HG3 H 2.804 0.01 2 389 . 73 GLU HG2 H 3.126 0.01 2 390 . 74 PRO HA H 4.230 0.01 1 391 . 74 PRO HB2 H 2.399 0.01 2 392 . 74 PRO HG2 H 2.200 0.01 2 393 . 74 PRO HG3 H 2.075 0.01 2 394 . 74 PRO HD2 H 3.979 0.01 2 395 . 74 PRO HD3 H 3.875 0.01 2 396 . 75 MET H H 8.121 0.01 1 397 . 75 MET HA H 3.994 0.01 1 398 . 75 MET HB2 H 1.538 0.01 2 399 . 75 MET HB3 H 1.315 0.01 2 400 . 75 MET HG2 H 1.948 0.01 2 401 . 75 MET HG3 H 1.642 0.01 2 402 . 76 TRP H H 7.450 0.01 1 403 . 76 TRP HA H 5.092 0.01 1 404 . 76 TRP HB2 H 3.487 0.01 2 405 . 76 TRP HB3 H 3.201 0.01 2 406 . 76 TRP HD1 H 7.579 0.01 1 407 . 76 TRP HE1 H 10.068 0.01 2 408 . 76 TRP HZ2 H 7.512 0.01 2 409 . 76 TRP HH2 H 7.029 0.01 1 410 . 76 TRP HZ3 H 6.929 0.01 2 411 . 76 TRP HE3 H 7.514 0.01 2 412 . 77 ILE H H 7.658 0.01 1 413 . 77 ILE HA H 4.250 0.01 1 414 . 77 ILE HB H 1.849 0.01 1 415 . 77 ILE HG12 H 1.643 0.01 9 416 . 77 ILE HG13 H 1.296 0.01 9 417 . 77 ILE HD1 H 0.949 0.01 1 418 . 77 ILE HG2 H 0.986 0.01 1 419 . 78 ARG H H 8.441 0.01 1 420 . 78 ARG HA H 4.270 0.01 1 421 . 78 ARG HB3 H 1.862 0.01 2 422 . 78 ARG HB2 H 1.901 0.01 2 423 . 78 ARG HG3 H 1.671 0.01 2 424 . 78 ARG HG2 H 1.735 0.01 2 425 . 78 ARG HD2 H 3.222 0.01 1 426 . 78 ARG HE H 7.223 0.01 1 427 . 79 MET H H 8.012 0.01 1 428 . 79 MET HA H 4.922 0.01 1 429 . 79 MET HB2 H 2.250 0.01 2 430 . 79 MET HB3 H 2.165 0.01 2 431 . 79 MET HG2 H 2.939 0.01 2 432 . 79 MET HG3 H 2.469 0.01 2 433 . 79 MET HE H 2.032 0.01 1 434 . 80 ARG H H 7.791 0.01 1 435 . 80 ARG HA H 3.903 0.01 1 436 . 80 ARG HB3 H 2.020 0.01 2 437 . 80 ARG HB2 H 2.172 0.01 2 438 . 80 ARG HG2 H 1.621 0.01 1 439 . 80 ARG HD2 H 3.219 0.01 1 440 . 80 ARG HE H 7.004 0.01 1 441 . 81 ASP H H 8.668 0.01 1 442 . 81 ASP HA H 4.466 0.01 1 443 . 81 ASP HB2 H 2.911 0.01 2 444 . 81 ASP HB3 H 2.851 0.01 2 445 . 82 GLN H H 8.108 0.01 1 446 . 82 GLN HA H 4.335 0.01 1 447 . 82 GLN HB2 H 2.230 0.01 1 448 . 82 GLN HG2 H 2.482 0.01 1 449 . 82 GLN HE21 H 7.543 0.01 2 450 . 82 GLN HE22 H 6.821 0.01 2 451 . 83 VAL H H 7.600 0.01 1 452 . 83 VAL HA H 4.732 0.01 1 453 . 83 VAL HB H 2.425 0.01 1 454 . 83 VAL HG2 H 0.853 0.01 2 455 . 83 VAL HG1 H 0.938 0.01 2 456 . 84 MET H H 7.495 0.01 1 457 . 84 MET HA H 4.007 0.01 1 458 . 84 MET HB2 H 2.294 0.01 2 459 . 84 MET HB3 H 1.992 0.01 2 460 . 84 MET HG2 H 2.622 0.01 2 461 . 84 MET HG3 H 2.281 0.01 2 462 . 84 MET HE H 2.000 0.01 1 463 . 85 SER H H 8.589 0.01 1 464 . 85 SER HA H 4.092 0.01 1 465 . 85 SER HB2 H 3.915 0.01 1 466 . 86 MET H H 7.932 0.01 1 467 . 86 MET HA H 4.240 0.01 1 468 . 86 MET HB2 H 2.122 0.01 2 469 . 86 MET HB3 H 1.936 0.01 2 470 . 86 MET HG2 H 2.662 0.01 2 471 . 86 MET HG3 H 2.454 0.01 2 472 . 87 ALA H H 8.906 0.01 1 473 . 87 ALA HA H 3.938 0.01 1 474 . 87 ALA HB H 1.329 0.01 1 475 . 88 HIS H H 8.352 0.01 1 476 . 88 HIS HA H 4.238 0.01 1 477 . 88 HIS HB2 H 3.570 0.01 2 478 . 88 HIS HB3 H 3.325 0.01 2 479 . 88 HIS HD2 H 7.396 0.01 2 480 . 88 HIS HE1 H 8.691 0.01 2 481 . 89 ASN H H 7.399 0.01 1 482 . 89 ASN HA H 4.926 0.01 1 483 . 89 ASN HB2 H 3.040 0.01 2 484 . 89 ASN HB3 H 2.723 0.01 2 485 . 89 ASN HD21 H 7.325 0.01 2 486 . 89 ASN HD22 H 6.685 0.01 2 487 . 90 LEU H H 7.695 0.01 1 488 . 90 LEU HA H 4.221 0.01 1 489 . 90 LEU HB2 H 2.147 0.01 2 490 . 90 LEU HB3 H 1.347 0.01 2 491 . 90 LEU HG H 2.100 0.01 1 492 . 90 LEU HD1 H 1.024 0.01 2 493 . 90 LEU HD2 H 0.990 0.01 2 494 . 91 PRO HA H 4.470 0.01 1 495 . 91 PRO HB2 H 2.299 0.01 2 496 . 91 PRO HB3 H 2.210 0.01 2 497 . 91 PRO HG2 H 1.962 0.01 2 498 . 91 PRO HG3 H 1.616 0.01 2 499 . 91 PRO HD2 H 3.612 0.01 2 500 . 91 PRO HD3 H 3.584 0.01 2 501 . 92 ILE H H 7.094 0.01 1 502 . 92 ILE HA H 4.295 0.01 1 503 . 92 ILE HB H 1.877 0.01 1 504 . 92 ILE HG12 H 1.414 0.01 9 505 . 92 ILE HG13 H 0.858 0.01 9 506 . 92 ILE HD1 H 0.628 0.01 1 507 . 92 ILE HG2 H 0.870 0.01 1 508 . 93 GLU H H 8.301 0.01 1 509 . 93 GLU HA H 4.124 0.01 1 510 . 93 GLU HB3 H 2.103 0.01 2 511 . 93 GLU HB2 H 2.213 0.01 2 512 . 93 GLU HG3 H 2.524 0.01 2 513 . 93 GLU HG2 H 2.556 0.01 2 514 . 94 CYS H H 7.786 0.01 1 515 . 94 CYS HA H 4.679 0.01 1 516 . 94 CYS HB2 H 3.119 0.01 2 517 . 94 CYS HB3 H 2.485 0.01 2 518 . 95 ASN H H 8.327 0.01 1 519 . 95 ASN HA H 4.519 0.01 1 520 . 95 ASN HB2 H 3.137 0.01 2 521 . 95 ASN HB3 H 2.788 0.01 2 522 . 95 ASN HD21 H 7.396 0.01 2 523 . 95 ASN HD22 H 6.743 0.01 2 524 . 96 LEU H H 8.344 0.01 1 525 . 96 LEU HA H 4.506 0.01 1 526 . 96 LEU HB2 H 1.542 0.01 2 527 . 96 LEU HB3 H 1.502 0.01 2 528 . 96 LEU HG H 1.505 0.01 1 529 . 97 MET H H 7.251 0.01 1 530 . 97 MET HA H 4.597 0.01 1 531 . 97 MET HB2 H 2.176 0.01 2 532 . 97 MET HB3 H 1.729 0.01 2 533 . 97 MET HG2 H 2.645 0.01 2 534 . 97 MET HG3 H 2.340 0.01 2 535 . 97 MET HE H 2.215 0.01 1 536 . 98 SER H H 8.596 0.01 1 537 . 98 SER HA H 4.526 0.01 1 538 . 98 SER HB2 H 3.980 0.01 2 539 . 98 SER HB3 H 3.856 0.01 2 540 . 99 GLN H H 7.222 0.01 1 541 . 99 GLN HA H 4.845 0.01 1 542 . 99 GLN HB2 H 2.158 0.01 2 543 . 99 GLN HB3 H 1.891 0.01 2 544 . 99 GLN HG2 H 2.648 0.01 2 545 . 99 GLN HG3 H 2.357 0.01 2 546 . 99 GLN HE21 H 7.449 0.01 2 547 . 99 GLN HE22 H 6.816 0.01 2 548 . 100 PRO HA H 4.517 0.01 1 549 . 100 PRO HB2 H 2.248 0.01 2 550 . 100 PRO HB3 H 1.750 0.01 2 551 . 100 PRO HG2 H 2.011 0.01 2 552 . 100 PRO HG3 H 1.930 0.01 2 553 . 100 PRO HD2 H 3.703 0.01 2 554 . 100 PRO HD3 H 3.694 0.01 2 555 . 101 CYS H H 8.345 0.01 1 556 . 101 CYS HA H 4.723 0.01 1 557 . 101 CYS HB2 H 3.243 0.01 2 558 . 101 CYS HB3 H 2.592 0.01 2 559 . 102 GLN H H 8.708 0.01 1 560 . 102 GLN HA H 4.256 0.01 1 561 . 102 GLN HB2 H 2.091 0.01 2 562 . 102 GLN HB3 H 1.966 0.01 2 563 . 102 GLN HG2 H 2.392 0.01 1 564 . 103 MET H H 8.191 0.01 1 stop_ save_