data_6137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of proBnIb of 2S albumin stortage proton from Brassica napus ; _BMRB_accession_number 6137 _BMRB_flat_file_name bmr6137.str _Entry_type original _Submission_date 2004-03-08 _Accession_date 2004-03-08 _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 David . . 2 Bruix M. . . 3 Rico M. . . 4 Santoro J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 590 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-24 original BMRB . stop_ _Original_release_date 2004-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and stability against digestion of rproBnIb from rapeseed: relationship to its allergenic properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15609998 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda D. . . 2 Palomares O. . . 3 Bruix M. . . 4 Villalba M. . . 5 Rodriguez R. . . 6 Rico M. . . 7 Santoro J. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16036 _Page_last 16045 _Year 2004 _Details . loop_ _Keyword '1H Assigned Chemical Shifts for proBnIb' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Palomares O, Monsalve RI, Rodriguez R, Villalba M. Recombinant pronapin precursor produced in Pichia pastoris displays structural and immunologic equivalent properties to its mature product isolated from rapeseed. Eur J Biochem. 2002 May;269(10):2538-45. ; _Citation_title ; Recombinant pronapin precursor produced in Pichia pastoris displays structural and immunologic equivalent properties to its mature product isolated from rapeseed. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12027892 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Palomares Oscar . . 2 Monsalve 'Rafael I' I. . 3 Rodriguez Rosalia . . 4 Villalba Mayte . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European journal of biochemistry / FEBS' _Journal_volume 269 _Journal_issue 10 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 2538 _Page_last 2545 _Year 2002 _Details ; 2S albumin storage proteins from rapeseed (Brassica napus), called napins, consist of two different polypeptide chains linked by disulphide bridges, which are derived by proteolytic cleavage from a single precursor. The precursor form of the napin BnIb (proBnIb) has been cloned using a PCR strategy and sequenced. The amino-acid sequence deduced from the clone includes 31 residues of the small chain and 75 of the large chain, which are connected by the peptide Ser-Glu-Asn. Expression of the cDNA encoding proBnIb has been carried out in the methylotrophic yeast Pichia pastoris. The induced protein was secreted to the extracellular medium at a yield of 80 mg.L(-1) of culture and was purified by means of size-exclusion chromatography and reverse phase-HPLC. Recombinant proBnIb appeared properly folded as its molecular and spectroscopic properties were equivalent to those of the mature heterodimeric protein. As 2S albumin storage proteins from Brassicaceae have been shown to be type I allergy inducers, the immunological activity of the recombinant proBnIb was analysed as a measure of its structural integrity. The immunological properties of the recombinant precursor and the natural napin were indistinguishable by immunoblotting and ELISA inhibition using polyclonal antisera and sera of patients allergic to mustard and rapeseed. In conclusion, the recombinant expression of napin precursors in P. pastoris has been shown to be a successful method for high yield production of homogeneous and properly folded proteins whose polymorphism and complex maturation process limited hitherto their availability. ; save_ ################################## # Molecular system description # ################################## save_system_proBnIb _Saveframe_category molecular_system _Mol_system_name 'proBnIb monomer' _Abbreviation_common proBnIb _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rproBnIb monomer' $napin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'seed storage protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_napin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Brassica napus' _Abbreviation_common napin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; QPQKCQREFQQEQHLRACQQ WIRQQLAGSPFSENQWGPQQ GPSLREQCCNELYQEDQVCV CPTLKQAAKSVRVQGQHGPF QSTRIYQIAKNLPNVCNMKQ IGTCPFIAI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 PRO 3 3 GLN 4 4 LYS 5 5 CYS 6 6 GLN 7 7 ARG 8 8 GLU 9 9 PHE 10 10 GLN 11 11 GLN 12 12 GLU 13 13 GLN 14 14 HIS 15 15 LEU 16 16 ARG 17 17 ALA 18 18 CYS 19 19 GLN 20 20 GLN 21 21 TRP 22 22 ILE 23 23 ARG 24 24 GLN 25 25 GLN 26 26 LEU 27 27 ALA 28 28 GLY 29 29 SER 30 30 PRO 31 31 PHE 32 32 SER 33 33 GLU 34 34 ASN 35 35 GLN 36 36 TRP 37 37 GLY 38 38 PRO 39 39 GLN 40 40 GLN 41 41 GLY 42 42 PRO 43 43 SER 44 44 LEU 45 45 ARG 46 46 GLU 47 47 GLN 48 48 CYS 49 49 CYS 50 50 ASN 51 51 GLU 52 52 LEU 53 53 TYR 54 54 GLN 55 55 GLU 56 56 ASP 57 57 GLN 58 58 VAL 59 59 CYS 60 60 VAL 61 61 CYS 62 62 PRO 63 63 THR 64 64 LEU 65 65 LYS 66 66 GLN 67 67 ALA 68 68 ALA 69 69 LYS 70 70 SER 71 71 VAL 72 72 ARG 73 73 VAL 74 74 GLN 75 75 GLY 76 76 GLN 77 77 HIS 78 78 GLY 79 79 PRO 80 80 PHE 81 81 GLN 82 82 SER 83 83 THR 84 84 ARG 85 85 ILE 86 86 TYR 87 87 GLN 88 88 ILE 89 89 ALA 90 90 LYS 91 91 ASN 92 92 LEU 93 93 PRO 94 94 ASN 95 95 VAL 96 96 CYS 97 97 ASN 98 98 MET 99 99 LYS 100 100 GLN 101 101 ILE 102 102 GLY 103 103 THR 104 104 CYS 105 105 PRO 106 106 PHE 107 107 ILE 108 108 ALA 109 109 ILE 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 1SM7 'Solution Structure Of The Recombinant Pronapin Precursor, Bnib.' 100.00 109 100.00 100.00 2.82e-56 GenBank AAN86249 'recombinant Ib pronapin precursor [Brassica napus]' 100.00 109 100.00 100.00 2.82e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $napin Rape 3708 Eukaryota Viridiplantae Brassica napus 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 $napin 'recombinant technology' . . . . . 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 _Isotopic_labeling $napin . mM 1.2 . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task asignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 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 pH temperature 308 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 $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'rproBnIb 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 1 GLN HA H 4.744 0.01 1 2 1 1 GLN HB3 H 2.029 0.01 2 3 1 1 GLN HG2 H 2.583 0.01 2 4 2 2 PRO HA H 4.481 0.01 1 5 2 2 PRO HB2 H 2.442 0.01 2 6 2 2 PRO HB3 H 2.013 0.01 2 7 2 2 PRO HG2 H 2.099 0.01 2 8 2 2 PRO HD2 H 3.857 0.01 2 9 2 2 PRO HD3 H 3.569 0.01 2 10 3 3 GLN H H 8.874 0.01 1 11 3 3 GLN HA H 4.180 0.01 1 12 3 3 GLN HB2 H 2.153 0.01 2 13 3 3 GLN HB3 H 2.177 0.01 2 14 3 3 GLN HG3 H 2.511 0.01 2 15 4 4 LYS H H 8.442 0.01 1 16 4 4 LYS HA H 4.185 0.01 1 17 4 4 LYS HB2 H 2.041 0.01 2 18 4 4 LYS HB3 H 1.887 0.01 2 19 4 4 LYS HG2 H 1.382 0.01 2 20 4 4 LYS HD2 H 1.702 0.01 2 21 4 4 LYS HE2 H 2.970 0.01 2 22 4 4 LYS HE3 H 2.902 0.01 2 23 4 4 LYS HZ H 7.552 0.01 1 24 5 5 CYS H H 8.148 0.01 1 25 5 5 CYS HA H 4.615 0.01 1 26 5 5 CYS HB2 H 2.939 0.01 2 27 5 5 CYS HB3 H 2.905 0.01 2 28 6 6 GLN H H 8.059 0.01 1 29 6 6 GLN HA H 4.175 0.01 1 30 6 6 GLN HB2 H 2.221 0.01 2 31 6 6 GLN HG2 H 2.634 0.01 2 32 6 6 GLN HG3 H 2.457 0.01 2 33 7 7 ARG H H 7.723 0.01 1 34 7 7 ARG HA H 4.223 0.01 1 35 7 7 ARG HB2 H 2.075 0.01 2 36 7 7 ARG HG3 H 1.711 0.01 2 37 7 7 ARG HG2 H 1.822 0.01 2 38 7 7 ARG HD2 H 3.303 0.01 2 39 7 7 ARG HE H 7.327 0.01 1 40 8 8 GLU H H 8.033 0.01 1 41 8 8 GLU HA H 4.170 0.01 1 42 8 8 GLU HB3 H 2.104 0.01 2 43 8 8 GLU HB2 H 2.320 0.01 2 44 8 8 GLU HG3 H 2.628 0.01 2 45 8 8 GLU HG2 H 3.018 0.01 2 46 9 9 PHE H H 8.317 0.01 1 47 9 9 PHE HA H 4.190 0.01 1 48 9 9 PHE HB2 H 3.301 0.01 2 49 9 9 PHE HB3 H 3.278 0.01 2 50 9 9 PHE HZ H 6.935 0.01 1 51 9 9 PHE HE1 H 7.076 0.01 1 52 9 9 PHE HD1 H 7.120 0.01 1 53 10 10 GLN H H 7.768 0.01 1 54 10 10 GLN HA H 3.693 0.01 1 55 10 10 GLN HB2 H 2.354 0.01 2 56 10 10 GLN HB3 H 2.308 0.01 2 57 10 10 GLN HG2 H 2.626 0.01 2 58 10 10 GLN HG3 H 2.551 0.01 2 59 11 11 GLN H H 8.597 0.01 1 60 11 11 GLN HA H 4.133 0.01 1 61 11 11 GLN HB2 H 2.356 0.01 2 62 11 11 GLN HB3 H 2.279 0.01 2 63 11 11 GLN HG2 H 2.568 0.01 2 64 11 11 GLN HG3 H 2.538 0.01 2 65 12 12 GLU H H 7.918 0.01 1 66 12 12 GLU HA H 4.637 0.01 1 67 12 12 GLU HB3 H 1.791 0.01 2 68 12 12 GLU HB2 H 2.492 0.01 2 69 12 12 GLU HG3 H 2.586 0.01 2 70 12 12 GLU HG2 H 2.729 0.01 2 71 13 13 GLN H H 7.753 0.01 1 72 13 13 GLN HA H 3.192 0.01 1 73 13 13 GLN HB2 H 2.189 0.01 2 74 13 13 GLN HG2 H 2.307 0.01 2 75 14 14 HIS H H 8.389 0.01 1 76 14 14 HIS HA H 3.830 0.01 1 77 14 14 HIS HB2 H 3.217 0.01 2 78 14 14 HIS HB3 H 2.840 0.01 2 79 14 14 HIS HD2 H 6.725 0.01 2 80 14 14 HIS HE1 H 8.658 0.01 2 81 15 15 LEU H H 7.727 0.01 1 82 15 15 LEU HA H 3.959 0.01 1 83 15 15 LEU HB2 H 2.188 0.01 2 84 15 15 LEU HB3 H 1.403 0.01 2 85 15 15 LEU HG H 1.667 0.01 1 86 15 15 LEU HD1 H 1.023 0.01 2 87 15 15 LEU HD2 H 0.908 0.01 2 88 16 16 ARG H H 7.201 0.01 1 89 16 16 ARG HA H 3.857 0.01 1 90 16 16 ARG HB3 H 1.985 0.01 2 91 16 16 ARG HB2 H 1.878 0.01 2 92 16 16 ARG HG3 H 1.643 0.01 2 93 16 16 ARG HG2 H 1.740 0.01 2 94 16 16 ARG HD3 H 2.218 0.01 2 95 16 16 ARG HD2 H 3.210 0.01 2 96 16 16 ARG HE H 7.205 0.01 1 97 16 16 ARG HH21 H 6.685 0.01 1 98 17 17 ALA H H 8.266 0.01 1 99 17 17 ALA HA H 4.343 0.01 1 100 17 17 ALA HB H 1.300 0.01 1 101 18 18 CYS H H 7.463 0.01 1 102 18 18 CYS HA H 4.720 0.01 1 103 18 18 CYS HB2 H 2.971 0.01 2 104 18 18 CYS HB3 H 2.705 0.01 2 105 19 19 GLN H H 8.785 0.01 1 106 19 19 GLN HA H 3.813 0.01 1 107 19 19 GLN HB2 H 2.172 0.01 2 108 19 19 GLN HG2 H 2.633 0.01 2 109 19 19 GLN HG3 H 2.372 0.01 2 110 19 19 GLN HE21 H 7.969 0.01 2 111 19 19 GLN HE22 H 7.074 0.01 2 112 20 20 GLN H H 8.314 0.01 1 113 20 20 GLN HA H 4.075 0.01 1 114 20 20 GLN HB2 H 2.379 0.01 2 115 20 20 GLN HB3 H 2.192 0.01 2 116 20 20 GLN HG2 H 2.611 0.01 2 117 20 20 GLN HG3 H 2.471 0.01 2 118 21 21 TRP H H 8.779 0.01 1 119 21 21 TRP HA H 4.278 0.01 1 120 21 21 TRP HB2 H 3.617 0.01 2 121 21 21 TRP HB3 H 3.251 0.01 2 122 21 21 TRP HD1 H 7.123 0.01 1 123 21 21 TRP HE1 H 10.377 0.01 2 124 21 21 TRP HZ2 H 7.409 0.01 2 125 21 21 TRP HZ3 H 6.960 0.01 2 126 21 21 TRP HE3 H 7.460 0.01 2 127 22 22 ILE H H 8.690 0.01 1 128 22 22 ILE HA H 3.297 0.01 1 129 22 22 ILE HB H 2.093 0.01 1 130 22 22 ILE HG12 H 2.370 0.01 1 131 22 22 ILE HG13 H 1.862 0.01 1 132 22 22 ILE HD1 H 0.823 0.01 1 133 22 22 ILE HG2 H 0.928 0.01 1 134 23 23 ARG H H 7.997 0.01 1 135 23 23 ARG HA H 3.740 0.01 1 136 23 23 ARG HB3 H 1.880 0.01 2 137 23 23 ARG HB2 H 1.959 0.01 2 138 23 23 ARG HG2 H 1.584 0.01 2 139 23 23 ARG HD2 H 3.288 0.01 2 140 23 23 ARG HE H 7.418 0.01 1 141 24 24 GLN H H 8.169 0.01 1 142 24 24 GLN HA H 3.971 0.01 1 143 24 24 GLN HB2 H 2.052 0.01 2 144 24 24 GLN HB3 H 2.112 0.01 2 145 24 24 GLN HG2 H 2.395 0.01 2 146 25 25 GLN H H 7.843 0.01 1 147 25 25 GLN HA H 3.859 0.01 1 148 25 25 GLN HB2 H 1.496 0.01 2 149 25 25 GLN HB3 H 1.287 0.01 2 150 25 25 GLN HG2 H 1.882 0.01 2 151 25 25 GLN HG3 H 1.776 0.01 2 152 25 25 GLN HE21 H 5.668 0.01 2 153 25 25 GLN HE22 H 5.969 0.01 2 154 26 26 LEU H H 7.718 0.01 1 155 26 26 LEU HA H 4.040 0.01 1 156 26 26 LEU HB2 H 1.664 0.01 2 157 26 26 LEU HB3 H 1.486 0.01 2 158 26 26 LEU HG H 1.730 0.01 1 159 26 26 LEU HD1 H 0.692 0.01 2 160 26 26 LEU HD2 H 0.712 0.01 2 161 27 27 ALA H H 7.611 0.01 1 162 27 27 ALA HA H 4.328 0.01 1 163 27 27 ALA HB H 1.486 0.01 1 164 28 28 GLY H H 7.609 0.01 1 165 28 28 GLY HA3 H 4.345 0.01 2 166 28 28 GLY HA2 H 3.738 0.01 2 167 29 29 SER H H 7.997 0.01 1 168 29 29 SER HA H 4.773 0.01 1 169 29 29 SER HB2 H 3.860 0.01 2 170 29 29 SER HB3 H 3.906 0.01 2 171 30 30 PRO HA H 4.400 0.01 1 172 30 30 PRO HB2 H 2.182 0.01 2 173 30 30 PRO HB3 H 1.925 0.01 2 174 30 30 PRO HG2 H 1.689 0.01 2 175 30 30 PRO HG3 H 1.811 0.01 2 176 30 30 PRO HD2 H 3.801 0.01 2 177 30 30 PRO HD3 H 3.663 0.01 2 178 31 31 PHE H H 8.067 0.01 1 179 31 31 PHE HA H 4.655 0.01 1 180 31 31 PHE HB2 H 3.036 0.01 2 181 31 31 PHE HB3 H 3.244 0.01 2 182 31 31 PHE HZ H 7.076 0.01 1 183 31 31 PHE HE1 H 7.394 0.01 1 184 31 31 PHE HD1 H 7.204 0.01 1 185 32 32 SER H H 7.999 0.01 1 186 32 32 SER HA H 4.430 0.01 1 187 32 32 SER HB3 H 3.905 0.01 2 188 34 34 ASN H H 8.285 0.01 1 189 34 34 ASN HA H 4.637 0.01 1 190 34 34 ASN HB2 H 2.740 0.01 2 191 34 34 ASN HB3 H 2.464 0.01 2 192 35 35 GLN H H 8.112 0.01 1 193 35 35 GLN HA H 4.261 0.01 1 194 35 35 GLN HB2 H 1.921 0.01 2 195 35 35 GLN HB3 H 1.835 0.01 2 196 35 35 GLN HG2 H 2.099 0.01 2 197 36 36 TRP H H 8.069 0.01 1 198 36 36 TRP HA H 4.777 0.01 1 199 36 36 TRP HB2 H 3.397 0.01 2 200 36 36 TRP HB3 H 3.234 0.01 2 201 36 36 TRP HD1 H 7.266 0.01 1 202 36 36 TRP HE1 H 10.063 0.01 2 203 36 36 TRP HZ2 H 7.482 0.01 2 204 36 36 TRP HH2 H 7.218 0.01 1 205 36 36 TRP HZ3 H 7.161 0.01 2 206 36 36 TRP HE3 H 7.652 0.01 2 207 37 37 GLY H H 7.976 0.01 1 208 37 37 GLY HA2 H 4.077 0.01 2 209 38 38 PRO HA H 4.439 0.01 1 210 38 38 PRO HG2 H 2.027 0.01 2 211 38 38 PRO HD2 H 3.651 0.01 2 212 38 38 PRO HD3 H 3.604 0.01 2 213 39 39 GLN H H 8.540 0.01 1 214 39 39 GLN HA H 4.307 0.01 1 215 39 39 GLN HB2 H 2.178 0.01 2 216 39 39 GLN HB3 H 2.037 0.01 2 217 39 39 GLN HG2 H 2.412 0.01 2 218 40 40 GLN H H 8.311 0.01 1 219 40 40 GLN HA H 4.341 0.01 1 220 40 40 GLN HB2 H 2.162 0.01 2 221 40 40 GLN HB3 H 2.039 0.01 2 222 40 40 GLN HG2 H 2.366 0.01 2 223 41 41 GLY H H 8.272 0.01 1 224 41 41 GLY HA2 H 4.161 0.01 2 225 42 42 PRO HA H 4.447 0.01 1 226 42 42 PRO HB2 H 2.271 0.01 2 227 42 42 PRO HD2 H 3.685 0.01 2 228 42 42 PRO HD3 H 3.662 0.01 2 229 43 43 SER H H 8.285 0.01 1 230 43 43 SER HA H 4.314 0.01 1 231 43 43 SER HB2 H 4.143 0.01 2 232 43 43 SER HB3 H 3.937 0.01 2 233 44 44 LEU H H 8.546 0.01 1 234 44 44 LEU HA H 4.071 0.01 1 235 44 44 LEU HB2 H 1.656 0.01 1 236 44 44 LEU HG H 1.841 0.01 1 237 44 44 LEU HD1 H 1.006 0.01 2 238 44 44 LEU HD2 H 0.985 0.01 2 239 45 45 ARG H H 7.864 0.01 1 240 45 45 ARG HA H 3.970 0.01 1 241 45 45 ARG HB3 H 1.175 0.01 2 242 45 45 ARG HB2 H 1.414 0.01 2 243 45 45 ARG HG3 H 0.729 0.01 2 244 45 45 ARG HG2 H 1.028 0.01 2 245 45 45 ARG HD3 H 2.674 0.01 2 246 45 45 ARG HD2 H 2.952 0.01 2 247 45 45 ARG HE H 6.935 0.01 1 248 45 45 ARG HH21 H 6.632 0.01 1 249 46 46 GLU H H 7.598 0.01 1 250 46 46 GLU HA H 3.742 0.01 1 251 46 46 GLU HB2 H 2.099 0.01 2 252 46 46 GLU HG3 H 2.467 0.01 2 253 46 46 GLU HG2 H 2.446 0.01 2 254 47 47 GLN H H 8.223 0.01 1 255 47 47 GLN HA H 3.978 0.01 1 256 47 47 GLN HB2 H 2.125 0.01 2 257 47 47 GLN HB3 H 1.971 0.01 2 258 47 47 GLN HG2 H 2.518 0.01 2 259 47 47 GLN HG3 H 2.312 0.01 2 260 47 47 GLN HE21 H 7.065 0.01 2 261 47 47 GLN HE22 H 6.887 0.01 2 262 48 48 CYS H H 8.193 0.01 1 263 48 48 CYS HA H 4.422 0.01 1 264 48 48 CYS HB2 H 2.794 0.01 2 265 48 48 CYS HB3 H 2.717 0.01 2 266 49 49 CYS H H 8.700 0.01 1 267 49 49 CYS HA H 4.253 0.01 1 268 49 49 CYS HB2 H 2.810 0.01 2 269 49 49 CYS HB3 H 2.593 0.01 2 270 50 50 ASN H H 8.419 0.01 1 271 50 50 ASN HA H 4.433 0.01 1 272 50 50 ASN HB2 H 2.888 0.01 2 273 50 50 ASN HB3 H 2.771 0.01 2 274 50 50 ASN HD21 H 7.564 0.01 2 275 50 50 ASN HD22 H 6.781 0.01 2 276 51 51 GLU H H 7.515 0.01 1 277 51 51 GLU HA H 4.060 0.01 1 278 51 51 GLU HB3 H 1.907 0.01 2 279 51 51 GLU HB2 H 2.068 0.01 2 280 51 51 GLU HG3 H 2.703 0.01 2 281 51 51 GLU HG2 H 2.922 0.01 2 282 52 52 LEU H H 7.697 0.01 1 283 52 52 LEU HA H 4.057 0.01 1 284 52 52 LEU HB2 H 1.899 0.01 2 285 52 52 LEU HB3 H 1.207 0.01 2 286 52 52 LEU HG H 2.088 0.01 1 287 52 52 LEU HD2 H 0.898 0.01 2 288 53 53 TYR H H 8.689 0.01 1 289 53 53 TYR HA H 4.442 0.01 1 290 53 53 TYR HB2 H 3.295 0.01 2 291 53 53 TYR HB3 H 3.136 0.01 2 292 53 53 TYR HE1 H 6.871 0.01 1 293 53 53 TYR HD1 H 7.243 0.01 1 294 54 54 GLN H H 7.346 0.01 1 295 54 54 GLN HA H 4.234 0.01 1 296 54 54 GLN HB2 H 2.253 0.01 2 297 54 54 GLN HB3 H 2.055 0.01 2 298 54 54 GLN HG2 H 2.683 0.01 2 299 54 54 GLN HG3 H 2.582 0.01 2 300 55 55 GLU H H 7.200 0.01 1 301 55 55 GLU HA H 4.269 0.01 1 302 55 55 GLU HB2 H 2.090 0.01 2 303 55 55 GLU HG3 H 2.160 0.01 2 304 55 55 GLU HG2 H 2.214 0.01 2 305 56 56 ASP H H 8.578 0.01 1 306 56 56 ASP HA H 4.649 0.01 1 307 56 56 ASP HB2 H 2.884 0.01 2 308 56 56 ASP HB3 H 2.568 0.01 2 309 57 57 GLN H H 9.035 0.01 1 310 57 57 GLN HA H 4.077 0.01 1 311 57 57 GLN HB2 H 2.214 0.01 2 312 57 57 GLN HB3 H 2.097 0.01 2 313 57 57 GLN HG2 H 2.377 0.01 2 314 57 57 GLN HG3 H 2.536 0.01 2 315 58 58 VAL H H 8.195 0.01 1 316 58 58 VAL HA H 4.161 0.01 1 317 58 58 VAL HB H 2.326 0.01 1 318 58 58 VAL HG2 H 1.046 0.01 2 319 58 58 VAL HG1 H 1.030 0.01 2 320 59 59 CYS H H 8.063 0.01 1 321 59 59 CYS HA H 5.073 0.01 1 322 59 59 CYS HB2 H 3.144 0.01 2 323 59 59 CYS HB3 H 3.031 0.01 2 324 60 60 VAL H H 7.791 0.01 1 325 60 60 VAL HA H 3.634 0.01 1 326 60 60 VAL HB H 2.336 0.01 1 327 60 60 VAL HG2 H 0.999 0.01 2 328 60 60 VAL HG1 H 1.160 0.01 2 329 61 61 CYS H H 9.752 0.01 1 330 61 61 CYS HA H 4.991 0.01 1 331 61 61 CYS HB2 H 3.284 0.01 2 332 61 61 CYS HB3 H 3.180 0.01 2 333 62 62 PRO HA H 4.299 0.01 1 334 62 62 PRO HB2 H 2.466 0.01 2 335 62 62 PRO HB3 H 2.211 0.01 2 336 62 62 PRO HG2 H 1.779 0.01 2 337 62 62 PRO HD2 H 3.787 0.01 2 338 63 63 THR H H 8.106 0.01 1 339 63 63 THR HA H 4.419 0.01 1 340 63 63 THR HB H 3.885 0.01 1 341 63 63 THR HG2 H 1.465 0.01 1 342 64 64 LEU H H 8.440 0.01 1 343 64 64 LEU HA H 4.147 0.01 1 344 64 64 LEU HB2 H 2.563 0.01 2 345 64 64 LEU HB3 H 1.405 0.01 2 346 64 64 LEU HG H 1.936 0.01 1 347 64 64 LEU HD2 H 1.095 0.01 2 348 65 65 LYS H H 8.082 0.01 1 349 65 65 LYS HA H 3.172 0.01 1 350 65 65 LYS HB2 H 1.722 0.01 2 351 65 65 LYS HG2 H 1.176 0.01 2 352 65 65 LYS HG3 H 1.087 0.01 2 353 65 65 LYS HD2 H 0.687 0.01 2 354 65 65 LYS HD3 H 1.430 0.01 2 355 65 65 LYS HE2 H 2.779 0.01 2 356 66 66 GLN H H 7.095 0.01 1 357 66 66 GLN HA H 3.874 0.01 1 358 66 66 GLN HB2 H 1.499 0.01 2 359 66 66 GLN HB3 H 1.440 0.01 2 360 66 66 GLN HG2 H 1.933 0.01 2 361 66 66 GLN HG3 H 1.808 0.01 2 362 66 66 GLN HE21 H 6.636 0.01 2 363 66 66 GLN HE22 H 6.937 0.01 2 364 67 67 ALA H H 8.709 0.01 1 365 67 67 ALA HA H 4.190 0.01 1 366 67 67 ALA HB H 1.673 0.01 1 367 68 68 ALA H H 8.442 0.01 1 368 68 68 ALA HA H 3.693 0.01 1 369 68 68 ALA HB H 1.072 0.01 1 370 69 69 LYS H H 7.840 0.01 1 371 69 69 LYS HA H 3.987 0.01 1 372 69 69 LYS HB2 H 1.941 0.01 2 373 69 69 LYS HB3 H 1.788 0.01 2 374 69 69 LYS HG2 H 1.491 0.01 2 375 69 69 LYS HD2 H 1.607 0.01 2 376 69 69 LYS HE2 H 2.946 0.01 2 377 70 70 SER H H 7.589 0.01 1 378 70 70 SER HA H 4.366 0.01 1 379 70 70 SER HB2 H 4.100 0.01 2 380 70 70 SER HB3 H 4.035 0.01 2 381 71 71 VAL H H 7.483 0.01 1 382 71 71 VAL HA H 3.815 0.01 1 383 71 71 VAL HB H 2.204 0.01 1 384 71 71 VAL HG2 H 0.867 0.01 2 385 71 71 VAL HG1 H 1.161 0.01 2 386 72 72 ARG H H 8.156 0.01 1 387 72 72 ARG HA H 4.233 0.01 1 388 72 72 ARG HB3 H 1.804 0.01 2 389 72 72 ARG HB2 H 1.969 0.01 2 390 72 72 ARG HG3 H 1.671 0.01 2 391 72 72 ARG HD2 H 3.231 0.01 2 392 72 72 ARG HE H 7.219 0.01 1 393 73 73 VAL H H 8.305 0.01 1 394 73 73 VAL HA H 4.196 0.01 1 395 73 73 VAL HB H 2.151 0.01 1 396 73 73 VAL HG1 H 0.954 0.01 2 397 74 74 GLN H H 8.225 0.01 1 398 74 74 GLN HA H 4.365 0.01 1 399 74 74 GLN HB2 H 2.158 0.01 2 400 74 74 GLN HB3 H 2.086 0.01 2 401 74 74 GLN HG2 H 2.509 0.01 2 402 74 74 GLN HG3 H 2.415 0.01 2 403 75 75 GLY H H 8.196 0.01 1 404 75 75 GLY HA3 H 3.643 0.01 2 405 75 75 GLY HA2 H 3.971 0.01 2 406 76 76 GLN H H 8.170 0.01 1 407 76 76 GLN HA H 4.269 0.01 1 408 76 76 GLN HB3 H 1.957 0.01 2 409 76 76 GLN HG2 H 2.296 0.01 2 410 77 77 HIS H H 8.612 0.01 1 411 77 77 HIS HA H 4.886 0.01 1 412 77 77 HIS HB2 H 3.352 0.01 2 413 77 77 HIS HB3 H 3.187 0.01 2 414 77 77 HIS HD2 H 7.370 0.01 2 415 77 77 HIS HE1 H 8.659 0.01 2 416 78 78 GLY H H 8.274 0.01 1 417 78 78 GLY HA2 H 3.954 0.01 2 418 79 79 PRO HA H 4.455 0.01 1 419 79 79 PRO HB2 H 2.057 0.01 2 420 79 79 PRO HB3 H 1.856 0.01 2 421 79 79 PRO HD2 H 3.793 0.01 2 422 79 79 PRO HD3 H 3.672 0.01 2 423 80 80 PHE H H 8.330 0.01 1 424 80 80 PHE HA H 4.622 0.01 1 425 80 80 PHE HB2 H 3.163 0.01 2 426 80 80 PHE HZ H 7.376 0.01 1 427 80 80 PHE HE1 H 7.341 0.01 1 428 80 80 PHE HD1 H 7.286 0.01 1 429 81 81 GLN H H 8.280 0.01 1 430 81 81 GLN HA H 4.231 0.01 1 431 81 81 GLN HB2 H 2.119 0.01 2 432 81 81 GLN HG2 H 2.469 0.01 2 433 82 82 SER H H 8.451 0.01 1 434 82 82 SER HA H 4.200 0.01 1 435 82 82 SER HB2 H 4.000 0.01 2 436 82 82 SER HB3 H 3.889 0.01 2 437 83 83 THR H H 8.034 0.01 1 438 83 83 THR HA H 4.066 0.01 1 439 83 83 THR HB H 4.268 0.01 1 440 83 83 THR HG2 H 1.309 0.01 1 441 84 84 ARG H H 7.763 0.01 1 442 84 84 ARG HA H 4.107 0.01 1 443 84 84 ARG HB2 H 1.868 0.01 2 444 84 84 ARG HG3 H 1.627 0.01 2 445 84 84 ARG HG2 H 1.710 0.01 2 446 84 84 ARG HD3 H 3.155 0.01 2 447 84 84 ARG HD2 H 3.280 0.01 2 448 84 84 ARG HE H 7.208 0.01 1 449 85 85 ILE H H 7.830 0.01 1 450 85 85 ILE HA H 3.418 0.01 1 451 85 85 ILE HB H 1.907 0.01 1 452 85 85 ILE HG12 H 0.775 0.01 2 453 85 85 ILE HG2 H 0.828 0.01 1 454 86 86 TYR H H 7.810 0.01 1 455 86 86 TYR HA H 4.184 0.01 1 456 86 86 TYR HB2 H 3.167 0.01 2 457 86 86 TYR HB3 H 3.089 0.01 2 458 86 86 TYR HD1 H 7.123 0.01 2 459 86 86 TYR HE1 H 6.684 0.01 1 460 86 86 TYR HD2 H 7.121 0.01 2 461 87 87 GLN H H 8.139 0.01 1 462 87 87 GLN HA H 3.900 0.01 1 463 87 87 GLN HB2 H 2.310 0.01 2 464 87 87 GLN HB3 H 2.189 0.01 2 465 87 87 GLN HG2 H 2.564 0.01 2 466 87 87 GLN HG3 H 2.450 0.01 2 467 88 88 ILE H H 8.082 0.01 1 468 88 88 ILE HA H 3.873 0.01 1 469 88 88 ILE HB H 1.866 0.01 1 470 88 88 ILE HG12 H 1.094 0.01 1 471 88 88 ILE HG13 H 1.068 0.01 1 472 88 88 ILE HD1 H 0.703 0.01 1 473 88 88 ILE HG2 H 0.929 0.01 1 474 89 89 ALA H H 8.349 0.01 1 475 89 89 ALA HA H 4.108 0.01 1 476 89 89 ALA HB H 1.610 0.01 1 477 90 90 LYS H H 8.492 0.01 1 478 90 90 LYS HA H 3.575 0.01 1 479 90 90 LYS HB2 H 1.863 0.01 2 480 90 90 LYS HG2 H 1.432 0.01 2 481 90 90 LYS HD2 H 1.605 0.01 2 482 90 90 LYS HD3 H 1.101 0.01 2 483 90 90 LYS HE2 H 3.156 0.01 2 484 90 90 LYS HZ H 7.392 0.01 1 485 91 91 ASN H H 7.092 0.01 1 486 91 91 ASN HA H 4.995 0.01 1 487 91 91 ASN HB2 H 3.097 0.01 2 488 91 91 ASN HB3 H 2.742 0.01 2 489 91 91 ASN HD21 H 7.752 0.01 2 490 91 91 ASN HD22 H 7.191 0.01 2 491 92 92 LEU H H 7.717 0.01 1 492 92 92 LEU HA H 4.116 0.01 1 493 92 92 LEU HB2 H 2.368 0.01 2 494 92 92 LEU HB3 H 1.235 0.01 2 495 92 92 LEU HG H 1.919 0.01 1 496 92 92 LEU HD1 H 1.074 0.01 2 497 92 92 LEU HD2 H 0.555 0.01 2 498 93 93 PRO HA H 4.999 0.01 1 499 93 93 PRO HB2 H 2.383 0.01 2 500 93 93 PRO HB3 H 2.274 0.01 2 501 93 93 PRO HG2 H 2.153 0.01 2 502 93 93 PRO HD3 H 3.549 0.01 2 503 94 94 ASN H H 7.197 0.01 1 504 94 94 ASN HA H 4.434 0.01 1 505 94 94 ASN HB2 H 2.945 0.01 2 506 94 94 ASN HB3 H 2.807 0.01 2 507 94 94 ASN HD21 H 7.555 0.01 2 508 94 94 ASN HD22 H 7.053 0.01 2 509 95 95 VAL H H 7.799 0.01 1 510 95 95 VAL HA H 3.740 0.01 1 511 95 95 VAL HB H 2.348 0.01 1 512 95 95 VAL HG2 H 1.132 0.01 2 513 95 95 VAL HG1 H 0.801 0.01 2 514 96 96 CYS H H 7.868 0.01 1 515 96 96 CYS HA H 4.764 0.01 1 516 96 96 CYS HB2 H 3.292 0.01 2 517 96 96 CYS HB3 H 2.504 0.01 2 518 97 97 ASN H H 8.235 0.01 1 519 97 97 ASN HA H 4.520 0.01 1 520 97 97 ASN HB2 H 3.265 0.01 2 521 97 97 ASN HB3 H 2.907 0.01 2 522 97 97 ASN HD21 H 6.834 0.01 2 523 97 97 ASN HD22 H 7.525 0.01 2 524 98 98 MET H H 8.670 0.01 1 525 98 98 MET HA H 4.673 0.01 1 526 98 98 MET HB2 H 2.088 0.01 2 527 98 98 MET HB3 H 2.007 0.01 2 528 98 98 MET HG2 H 2.551 0.01 2 529 98 98 MET HG3 H 2.355 0.01 2 530 98 98 MET HE H 1.488 0.01 1 531 99 99 LYS H H 7.912 0.01 1 532 99 99 LYS HA H 4.010 0.01 1 533 99 99 LYS HB2 H 1.860 0.01 2 534 99 99 LYS HG2 H 1.496 0.01 2 535 99 99 LYS HD2 H 1.722 0.01 2 536 99 99 LYS HE2 H 3.053 0.01 2 537 99 99 LYS HZ H 7.535 0.01 1 538 100 100 GLN H H 9.012 0.01 1 539 100 100 GLN HA H 4.212 0.01 1 540 100 100 GLN HB2 H 2.176 0.01 2 541 100 100 GLN HB3 H 2.087 0.01 2 542 100 100 GLN HG2 H 2.523 0.01 2 543 100 100 GLN HG3 H 2.396 0.01 2 544 100 100 GLN HE21 H 7.594 0.01 2 545 100 100 GLN HE22 H 6.944 0.01 2 546 101 101 ILE H H 7.319 0.01 1 547 101 101 ILE HA H 4.012 0.01 1 548 101 101 ILE HB H 2.098 0.01 1 549 101 101 ILE HG12 H 1.823 0.01 1 550 101 101 ILE HG13 H 1.191 0.01 1 551 101 101 ILE HG2 H 0.963 0.01 1 552 102 102 GLY H H 7.574 0.01 1 553 102 102 GLY HA3 H 3.716 0.01 2 554 102 102 GLY HA2 H 3.978 0.01 2 555 103 103 THR H H 7.845 0.01 1 556 103 103 THR HA H 4.267 0.01 1 557 103 103 THR HB H 3.895 0.01 1 558 103 103 THR HG2 H 1.138 0.01 1 559 104 104 CYS H H 8.728 0.01 1 560 104 104 CYS HA H 4.885 0.01 1 561 104 104 CYS HB2 H 2.591 0.01 2 562 104 104 CYS HB3 H 1.969 0.01 2 563 105 105 PRO HA H 4.604 0.01 1 564 105 105 PRO HB2 H 2.200 0.01 2 565 105 105 PRO HB3 H 2.082 0.01 2 566 105 105 PRO HD2 H 3.945 0.01 2 567 105 105 PRO HD3 H 3.683 0.01 2 568 106 106 PHE H H 8.077 0.01 1 569 106 106 PHE HA H 4.765 0.01 1 570 106 106 PHE HB3 H 3.161 0.01 2 571 106 106 PHE HZ H 6.951 0.01 1 572 106 106 PHE HE1 H 7.154 0.01 1 573 106 106 PHE HD1 H 7.411 0.01 1 574 107 107 ILE H H 8.163 0.01 1 575 107 107 ILE HA H 4.268 0.01 1 576 107 107 ILE HB H 1.893 0.01 1 577 107 107 ILE HG12 H 1.176 0.01 1 578 107 107 ILE HG13 H 1.443 0.01 1 579 107 107 ILE HD1 H 0.877 0.01 1 580 107 107 ILE HG2 H 0.925 0.01 1 581 108 108 ALA H H 8.249 0.01 1 582 108 108 ALA HA H 4.101 0.01 1 583 108 108 ALA HB H 1.261 0.01 1 584 109 109 ILE H H 7.372 0.01 1 585 109 109 ILE HA H 4.105 0.01 1 586 109 109 ILE HB H 1.774 0.01 1 587 109 109 ILE HG12 H 1.063 0.01 1 588 109 109 ILE HG13 H 1.335 0.01 1 589 109 109 ILE HD1 H 0.804 0.01 1 590 109 109 ILE HG2 H 0.786 0.01 1 stop_ save_