data_17779 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the intermediate IIIb of the TdPI-short ; _BMRB_accession_number 17779 _BMRB_flat_file_name bmr17779.str _Entry_type original _Submission_date 2011-07-14 _Accession_date 2011-07-14 _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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 317 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-15 udpate BMRB 'update entry citation' 2011-12-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17763 TdPI-short stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Oxidative folding and structural analyses of a Kunitz-related inhibitor and its disulfide intermediates: functional implications.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22033478 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bronsoms Silvia . . 2 Pantoja-Uceda David . . 3 Gabrijelcic-Geiger Dusica . . 4 Sanglas Laura . . 5 Aviles Francesc X. . 6 Santoro Jorge . . 7 Sommerhoff Christian P. . 8 Arolas Joan L. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 414 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 427 _Page_last 441 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the intermediate IIIb of the TdPI-short' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IIIb $IIIb stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IIIb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IIIb _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GDKEECTVPIGWSEPVKGLC KARFTRYYCMGNCCKVYEGC YTGGYSRMGECARNCPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 ASP 3 21 LYS 4 22 GLU 5 23 GLU 6 24 CYS 7 25 THR 8 26 VAL 9 27 PRO 10 28 ILE 11 29 GLY 12 30 TRP 13 31 SER 14 32 GLU 15 33 PRO 16 34 VAL 17 35 LYS 18 36 GLY 19 37 LEU 20 38 CYS 21 39 LYS 22 40 ALA 23 41 ARG 24 42 PHE 25 43 THR 26 44 ARG 27 45 TYR 28 46 TYR 29 47 CYS 30 48 MET 31 49 GLY 32 50 ASN 33 51 CYS 34 52 CYS 35 53 LYS 36 54 VAL 37 55 TYR 38 56 GLU 39 57 GLY 40 58 CYS 41 59 TYR 42 60 THR 43 61 GLY 44 62 GLY 45 63 TYR 46 64 SER 47 65 ARG 48 66 MET 49 67 GLY 50 68 GLU 51 69 CYS 52 70 ALA 53 71 ARG 54 72 ASN 55 73 CYS 56 74 PRO 57 75 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 17763 entity 100.00 57 100.00 100.00 2.38e-32 PDB 2LFK "Nmr Solution Structure Of Native Tdpi-Short" 100.00 57 100.00 100.00 2.38e-32 PDB 2LFL "Nmr Solution Structure Of The Intermediate Iiib Of Tdpi-Short" 100.00 57 100.00 100.00 2.38e-32 PDB 2UUX "Structure Of The Tryptase Inhibitor Tdpi From A Tick" 92.98 55 100.00 100.00 1.51e-29 PDB 2UUY "Structure Of A Tick Tryptase Inhibitor In Complex With Bovine Trypsin" 91.23 52 98.08 98.08 3.70e-28 GB AAW32666 "tryptase inhibitor precursor [Rhipicephalus appendiculatus]" 96.49 118 100.00 100.00 4.32e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IIIb 'Rhipicephalus appendiculatus' 34631 Eukaryota Metazoa Rhipicephalus appendiculatus 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 $IIIb 'recombinant technology' . Escherichia coli . pET-32a 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 $IIIb 1.0 mM 'natural abundance' TFA 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.20 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' . . M pH 2.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.700 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IIIb _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 19 1 GLY HA2 H 3.786 0.02 2 2 20 2 ASP H H 8.665 0.02 1 3 20 2 ASP HA H 4.681 0.02 1 4 20 2 ASP HB2 H 2.840 0.02 2 5 20 2 ASP HB3 H 2.799 0.02 2 6 21 3 LYS H H 8.403 0.02 1 7 21 3 LYS HA H 4.222 0.02 1 8 21 3 LYS HB2 H 1.756 0.02 2 9 21 3 LYS HB3 H 1.682 0.02 2 10 21 3 LYS HG2 H 1.367 0.02 2 11 21 3 LYS HG3 H 1.315 0.02 2 12 21 3 LYS HD2 H 1.554 0.02 2 13 21 3 LYS HD3 H 1.554 0.02 2 14 21 3 LYS HZ H 7.445 0.02 1 15 22 4 GLU H H 8.225 0.02 1 16 22 4 GLU HA H 4.278 0.02 1 17 22 4 GLU HB2 H 2.015 0.02 2 18 22 4 GLU HB3 H 1.895 0.02 2 19 22 4 GLU HG2 H 2.377 0.02 2 20 22 4 GLU HG3 H 2.377 0.02 2 21 23 5 GLU H H 8.251 0.02 1 22 23 5 GLU HA H 4.332 0.02 1 23 23 5 GLU HB2 H 1.995 0.02 2 24 23 5 GLU HB3 H 1.883 0.02 2 25 23 5 GLU HG2 H 2.363 0.02 2 26 23 5 GLU HG3 H 2.363 0.02 2 27 24 6 CYS H H 8.474 0.02 1 28 24 6 CYS HA H 4.804 0.02 1 29 24 6 CYS HB2 H 2.938 0.02 2 30 24 6 CYS HB3 H 2.881 0.02 2 31 25 7 THR H H 8.326 0.02 1 32 25 7 THR HA H 4.288 0.02 1 33 25 7 THR HB H 3.979 0.02 1 34 25 7 THR HG2 H 1.047 0.02 1 35 26 8 VAL H H 8.199 0.02 1 36 26 8 VAL HA H 4.120 0.02 1 37 26 8 VAL HB H 1.879 0.02 1 38 26 8 VAL HG1 H 0.828 0.02 2 39 26 8 VAL HG2 H 0.828 0.02 2 40 27 9 PRO HA H 4.325 0.02 1 41 27 9 PRO HB2 H 2.170 0.02 2 42 27 9 PRO HG2 H 1.716 0.02 2 43 27 9 PRO HG3 H 1.616 0.02 2 44 27 9 PRO HD2 H 3.739 0.02 2 45 27 9 PRO HD3 H 3.067 0.02 2 46 28 10 ILE H H 8.247 0.02 1 47 28 10 ILE HA H 3.918 0.02 1 48 28 10 ILE HB H 1.741 0.02 1 49 28 10 ILE HG12 H 1.516 0.02 2 50 28 10 ILE HG13 H 1.218 0.02 2 51 28 10 ILE HG2 H 0.847 0.02 1 52 29 11 GLY H H 8.665 0.02 1 53 29 11 GLY HA2 H 3.750 0.02 2 54 29 11 GLY HA3 H 4.018 0.02 2 55 30 12 TRP H H 7.754 0.02 1 56 30 12 TRP HA H 4.378 0.02 1 57 30 12 TRP HB2 H 3.124 0.02 2 58 30 12 TRP HB3 H 3.058 0.02 2 59 30 12 TRP HD1 H 7.095 0.02 1 60 30 12 TRP HE1 H 9.828 0.02 1 61 30 12 TRP HE3 H 7.359 0.02 1 62 30 12 TRP HZ2 H 7.242 0.02 1 63 30 12 TRP HZ3 H 6.914 0.02 1 64 30 12 TRP HH2 H 7.208 0.02 1 65 31 13 SER H H 7.764 0.02 1 66 31 13 SER HA H 4.224 0.02 1 67 31 13 SER HB2 H 3.584 0.02 2 68 31 13 SER HB3 H 3.553 0.02 2 69 32 14 GLU H H 7.991 0.02 1 70 32 14 GLU HA H 4.205 0.02 1 71 32 14 GLU HB2 H 1.938 0.02 2 72 32 14 GLU HB3 H 1.708 0.02 2 73 32 14 GLU HG2 H 2.400 0.02 2 74 32 14 GLU HG3 H 2.363 0.02 2 75 33 15 PRO HA H 4.088 0.02 1 76 33 15 PRO HB2 H 2.001 0.02 2 77 33 15 PRO HB3 H 2.001 0.02 2 78 33 15 PRO HD2 H 3.277 0.02 2 79 33 15 PRO HD3 H 3.102 0.02 2 80 34 16 VAL H H 8.012 0.02 1 81 34 16 VAL HA H 3.957 0.02 1 82 34 16 VAL HB H 1.917 0.02 1 83 34 16 VAL HG1 H 0.854 0.02 2 84 34 16 VAL HG2 H 0.854 0.02 2 85 35 17 LYS H H 8.307 0.02 1 86 35 17 LYS HA H 4.156 0.02 1 87 35 17 LYS HB2 H 1.679 0.02 2 88 35 17 LYS HB3 H 1.594 0.02 2 89 35 17 LYS HG2 H 1.282 0.02 2 90 35 17 LYS HG3 H 1.193 0.02 2 91 35 17 LYS HE2 H 2.904 0.02 2 92 35 17 LYS HE3 H 2.904 0.02 2 93 36 18 GLY H H 8.321 0.02 1 94 36 18 GLY HA2 H 3.996 0.02 2 95 36 18 GLY HA3 H 3.809 0.02 2 96 37 19 LEU H H 8.180 0.02 1 97 37 19 LEU HA H 4.304 0.02 1 98 37 19 LEU HB2 H 1.537 0.02 2 99 37 19 LEU HB3 H 1.537 0.02 2 100 37 19 LEU HD1 H 0.823 0.02 2 101 37 19 LEU HD2 H 0.762 0.02 2 102 38 20 CYS H H 7.879 0.02 1 103 38 20 CYS HA H 4.470 0.02 1 104 38 20 CYS HB2 H 2.962 0.02 2 105 38 20 CYS HB3 H 2.863 0.02 2 106 39 21 LYS H H 8.351 0.02 1 107 39 21 LYS HA H 4.198 0.02 1 108 39 21 LYS HB2 H 1.775 0.02 2 109 39 21 LYS HB3 H 1.640 0.02 2 110 39 21 LYS HG2 H 1.372 0.02 2 111 39 21 LYS HG3 H 1.302 0.02 2 112 39 21 LYS HD2 H 1.573 0.02 2 113 39 21 LYS HD3 H 1.573 0.02 2 114 39 21 LYS HE2 H 2.891 0.02 2 115 39 21 LYS HE3 H 2.891 0.02 2 116 39 21 LYS HZ H 7.427 0.02 1 117 40 22 ALA H H 7.642 0.02 1 118 40 22 ALA HA H 4.077 0.02 1 119 40 22 ALA HB H 1.095 0.02 1 120 41 23 ARG H H 7.811 0.02 1 121 41 23 ARG HA H 4.124 0.02 1 122 41 23 ARG HB2 H 1.518 0.02 2 123 41 23 ARG HB3 H 1.462 0.02 2 124 41 23 ARG HG2 H 1.298 0.02 2 125 41 23 ARG HG3 H 1.362 0.02 2 126 41 23 ARG HD2 H 3.013 0.02 2 127 41 23 ARG HD3 H 3.013 0.02 2 128 41 23 ARG HE H 7.047 0.02 1 129 42 24 PHE H H 8.425 0.02 1 130 42 24 PHE HA H 4.882 0.02 1 131 42 24 PHE HB2 H 3.161 0.02 2 132 42 24 PHE HB3 H 2.961 0.02 2 133 42 24 PHE HD1 H 7.237 0.02 1 134 42 24 PHE HD2 H 7.237 0.02 1 135 42 24 PHE HE1 H 6.946 0.02 1 136 42 24 PHE HE2 H 6.946 0.02 1 137 42 24 PHE HZ H 7.177 0.02 1 138 43 25 THR H H 8.555 0.02 1 139 43 25 THR HA H 4.721 0.02 1 140 43 25 THR HB H 3.960 0.02 1 141 43 25 THR HG2 H 0.910 0.02 1 142 44 26 ARG H H 8.709 0.02 1 143 44 26 ARG HA H 4.734 0.02 1 144 44 26 ARG HB2 H 1.431 0.02 2 145 44 26 ARG HG2 H 1.612 0.02 2 146 44 26 ARG HG3 H 1.558 0.02 2 147 44 26 ARG HD2 H 2.990 0.02 2 148 44 26 ARG HD3 H 2.990 0.02 2 149 44 26 ARG HE H 7.081 0.02 1 150 45 27 TYR H H 8.777 0.02 1 151 45 27 TYR HA H 5.030 0.02 1 152 45 27 TYR HB2 H 2.537 0.02 2 153 45 27 TYR HB3 H 2.619 0.02 2 154 45 27 TYR HD1 H 6.733 0.02 1 155 45 27 TYR HD2 H 6.733 0.02 1 156 45 27 TYR HE1 H 7.302 0.02 1 157 45 27 TYR HE2 H 7.302 0.02 1 158 46 28 TYR H H 9.180 0.02 1 159 46 28 TYR HA H 4.908 0.02 1 160 46 28 TYR HB2 H 2.718 0.02 2 161 46 28 TYR HB3 H 2.851 0.02 2 162 46 28 TYR HD1 H 6.956 0.02 1 163 46 28 TYR HD2 H 6.956 0.02 1 164 46 28 TYR HE1 H 6.418 0.02 1 165 46 28 TYR HE2 H 6.418 0.02 1 166 47 29 CYS H H 9.409 0.02 1 167 47 29 CYS HA H 4.761 0.02 1 168 47 29 CYS HB2 H 3.095 0.02 2 169 47 29 CYS HB3 H 2.929 0.02 2 170 48 30 MET H H 9.012 0.02 1 171 48 30 MET HA H 4.598 0.02 1 172 48 30 MET HB2 H 1.860 0.02 2 173 48 30 MET HB3 H 1.790 0.02 2 174 48 30 MET HG2 H 2.290 0.02 2 175 48 30 MET HG3 H 2.229 0.02 2 176 48 30 MET HE H 1.722 0.02 1 177 49 31 GLY H H 7.554 0.02 1 178 49 31 GLY HA2 H 3.188 0.02 2 179 49 31 GLY HA3 H 4.019 0.02 2 180 50 32 ASN H H 8.162 0.02 1 181 50 32 ASN HA H 4.544 0.02 1 182 50 32 ASN HB2 H 2.819 0.02 2 183 50 32 ASN HB3 H 2.683 0.02 2 184 50 32 ASN HD21 H 7.343 0.02 2 185 50 32 ASN HD22 H 6.745 0.02 2 186 51 33 CYS H H 7.467 0.02 1 187 51 33 CYS HA H 4.753 0.02 1 188 51 33 CYS HB2 H 3.041 0.02 2 189 51 33 CYS HB3 H 3.041 0.02 2 190 52 34 CYS H H 8.846 0.02 1 191 52 34 CYS HA H 5.474 0.02 1 192 52 34 CYS HB2 H 3.430 0.02 2 193 52 34 CYS HB3 H 2.549 0.02 2 194 53 35 LYS H H 9.162 0.02 1 195 53 35 LYS HA H 4.639 0.02 1 196 53 35 LYS HB2 H 1.798 0.02 2 197 53 35 LYS HB3 H 1.550 0.02 2 198 53 35 LYS HG2 H 1.364 0.02 2 199 53 35 LYS HG3 H 1.218 0.02 2 200 53 35 LYS HD2 H 1.610 0.02 2 201 53 35 LYS HE2 H 2.837 0.02 2 202 53 35 LYS HE3 H 2.784 0.02 2 203 53 35 LYS HZ H 7.444 0.02 1 204 54 36 VAL H H 8.196 0.02 1 205 54 36 VAL HA H 4.285 0.02 1 206 54 36 VAL HB H 1.747 0.02 1 207 54 36 VAL HG1 H 0.557 0.02 2 208 54 36 VAL HG2 H 0.678 0.02 2 209 55 37 TYR H H 8.952 0.02 1 210 55 37 TYR HA H 4.392 0.02 1 211 55 37 TYR HB2 H 2.346 0.02 2 212 55 37 TYR HB3 H 2.346 0.02 2 213 55 37 TYR HD1 H 6.789 0.02 1 214 55 37 TYR HD2 H 6.789 0.02 1 215 55 37 TYR HE1 H 6.529 0.02 1 216 55 37 TYR HE2 H 6.529 0.02 1 217 56 38 GLU H H 8.320 0.02 1 218 56 38 GLU HA H 5.215 0.02 1 219 56 38 GLU HB2 H 1.910 0.02 2 220 56 38 GLU HB3 H 1.821 0.02 2 221 56 38 GLU HG2 H 2.294 0.02 2 222 56 38 GLU HG3 H 2.294 0.02 2 223 57 39 GLY H H 8.763 0.02 1 224 57 39 GLY HA2 H 3.886 0.02 2 225 57 39 GLY HA3 H 4.186 0.02 2 226 58 40 CYS H H 8.561 0.02 1 227 58 40 CYS HA H 4.527 0.02 1 228 58 40 CYS HB2 H 2.818 0.02 2 229 58 40 CYS HB3 H 2.582 0.02 2 230 59 41 TYR H H 7.777 0.02 1 231 59 41 TYR HA H 4.724 0.02 1 232 59 41 TYR HB2 H 3.185 0.02 2 233 59 41 TYR HB3 H 2.451 0.02 2 234 59 41 TYR HD1 H 6.718 0.02 1 235 59 41 TYR HD2 H 6.718 0.02 1 236 59 41 TYR HE1 H 6.457 0.02 1 237 59 41 TYR HE2 H 6.457 0.02 1 238 60 42 THR H H 8.316 0.02 1 239 60 42 THR HA H 4.245 0.02 1 240 60 42 THR HB H 4.160 0.02 1 241 60 42 THR HG2 H 0.974 0.02 1 242 61 43 GLY H H 7.746 0.02 1 243 61 43 GLY HA2 H 3.842 0.02 2 244 61 43 GLY HA3 H 3.990 0.02 2 245 62 44 GLY H H 8.022 0.02 1 246 62 44 GLY HA2 H 2.775 0.02 2 247 62 44 GLY HA3 H 3.155 0.02 2 248 63 45 TYR H H 8.880 0.02 1 249 63 45 TYR HA H 4.683 0.02 1 250 63 45 TYR HB2 H 3.098 0.02 2 251 63 45 TYR HB3 H 2.549 0.02 2 252 63 45 TYR HD1 H 6.969 0.02 1 253 63 45 TYR HD2 H 6.969 0.02 1 254 63 45 TYR HE1 H 6.716 0.02 1 255 63 45 TYR HE2 H 6.716 0.02 1 256 64 46 SER H H 9.095 0.02 1 257 64 46 SER HA H 4.501 0.02 1 258 64 46 SER HB2 H 4.094 0.02 2 259 64 46 SER HB3 H 3.952 0.02 2 260 65 47 ARG H H 7.215 0.02 1 261 65 47 ARG HA H 4.604 0.02 1 262 65 47 ARG HB2 H 1.825 0.02 2 263 65 47 ARG HB3 H 1.402 0.02 2 264 65 47 ARG HG2 H 1.551 0.02 2 265 65 47 ARG HG3 H 1.551 0.02 2 266 65 47 ARG HD2 H 3.184 0.02 2 267 65 47 ARG HD3 H 3.092 0.02 2 268 65 47 ARG HE H 7.150 0.02 1 269 66 48 MET H H 8.344 0.02 1 270 66 48 MET HA H 3.161 0.02 1 271 66 48 MET HB2 H 1.249 0.02 2 272 66 48 MET HB3 H 1.547 0.02 2 273 66 48 MET HG2 H 2.298 0.02 2 274 66 48 MET HG3 H 2.161 0.02 2 275 66 48 MET HE H 1.996 0.02 1 276 67 49 GLY H H 8.759 0.02 1 277 67 49 GLY HA2 H 3.604 0.02 2 278 68 50 GLU H H 6.397 0.02 1 279 68 50 GLU HA H 3.810 0.02 1 280 68 50 GLU HB2 H 1.995 0.02 2 281 68 50 GLU HB3 H 1.995 0.02 2 282 68 50 GLU HG2 H 2.341 0.02 2 283 68 50 GLU HG3 H 2.341 0.02 2 284 69 51 CYS H H 6.799 0.02 1 285 69 51 CYS HA H 2.709 0.02 1 286 69 51 CYS HB2 H 3.098 0.02 2 287 69 51 CYS HB3 H 2.648 0.02 2 288 70 52 ALA H H 8.499 0.02 1 289 70 52 ALA HA H 3.747 0.02 1 290 70 52 ALA HB H 1.253 0.02 1 291 71 53 ARG H H 6.913 0.02 1 292 71 53 ARG HA H 4.070 0.02 1 293 71 53 ARG HB2 H 1.691 0.02 2 294 71 53 ARG HG2 H 1.691 0.02 2 295 71 53 ARG HG3 H 1.578 0.02 2 296 71 53 ARG HD2 H 3.052 0.02 2 297 71 53 ARG HD3 H 3.052 0.02 2 298 71 53 ARG HE H 7.068 0.02 1 299 72 54 ASN H H 7.281 0.02 1 300 72 54 ASN HA H 4.769 0.02 1 301 72 54 ASN HB2 H 2.050 0.02 2 302 72 54 ASN HB3 H 2.988 0.02 2 303 72 54 ASN HD21 H 7.200 0.02 2 304 72 54 ASN HD22 H 6.877 0.02 2 305 73 55 CYS H H 7.004 0.02 1 306 73 55 CYS HA H 5.117 0.02 1 307 73 55 CYS HB2 H 2.703 0.02 2 308 73 55 CYS HB3 H 2.651 0.02 2 309 74 56 PRO HA H 4.724 0.02 1 310 74 56 PRO HB2 H 2.459 0.02 2 311 74 56 PRO HB3 H 2.125 0.02 2 312 74 56 PRO HG2 H 1.934 0.02 2 313 74 56 PRO HG3 H 1.873 0.02 2 314 74 56 PRO HD2 H 3.631 0.02 2 315 74 56 PRO HD3 H 3.434 0.02 2 316 75 57 GLY H H 8.496 0.02 1 317 75 57 GLY HA3 H 3.961 0.02 2 stop_ save_