data_12021 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C Assignments for PPTI (Pseudocerastes Persicus Trypsin Inhibitor) ; _BMRB_accession_number 12021 _BMRB_flat_file_name bmr12021.str _Entry_type original _Submission_date 2018-06-19 _Accession_date 2018-06-25 _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 Amininasab Mehriar . . 2 Banijamali 'Seyede Elnaz' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 373 "13C chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-09 original BMRB . stop_ _Original_release_date 2018-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of PPTI, a kunitz-type protein from the venom of Pseudocerastes persicus. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30973886 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banijamali 'Seyede Elnaz' . . 2 Amininasab Mehriar . . 3 Zaeifi Davood . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 14 _Journal_issue 4 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0214657 _Page_last e0214657 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PPTI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PPTI $PPTI 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_PPTI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PPTI _Molecular_mass 7642.7 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; XDRPKFCYLPDDPGVCKAHI PRFYYNPASNKCKEFIYGGC GGNANNFETRAECRHTCVAS RKGGPRRP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PCA 2 2 ASP 3 3 ARG 4 4 PRO 5 5 LYS 6 6 PHE 7 7 CYS 8 8 TYR 9 9 LEU 10 10 PRO 11 11 ASP 12 12 ASP 13 13 PRO 14 14 GLY 15 15 VAL 16 16 CYS 17 17 LYS 18 18 ALA 19 19 HIS 20 20 ILE 21 21 PRO 22 22 ARG 23 23 PHE 24 24 TYR 25 25 TYR 26 26 ASN 27 27 PRO 28 28 ALA 29 29 SER 30 30 ASN 31 31 LYS 32 32 CYS 33 33 LYS 34 34 GLU 35 35 PHE 36 36 ILE 37 37 TYR 38 38 GLY 39 39 GLY 40 40 CYS 41 41 GLY 42 42 GLY 43 43 ASN 44 44 ALA 45 45 ASN 46 46 ASN 47 47 PHE 48 48 GLU 49 49 THR 50 50 ARG 51 51 ALA 52 52 GLU 53 53 CYS 54 54 ARG 55 55 HIS 56 56 THR 57 57 CYS 58 58 VAL 59 59 ALA 60 60 SER 61 61 ARG 62 62 LYS 63 63 GLY 64 64 GLY 65 65 PRO 66 66 ARG 67 67 ARG 68 68 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PPTI 'Pseudocerastes persicus' 47769 Eukaryota Metazoa Pseudocerastes persicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PPTI 'purified from the natural source' . Pseudocerastes persicus . NA NA 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 $PPTI 2.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.0 . M pH 4.0 . pH pressure 1 . atm temperature 293.0 . 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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-15N HSQC' 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 PPTI _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 PCA H H 7.865 0.002 . 2 1 1 PCA HA H 4.297 0.000 . 3 1 1 PCA HB2 H 1.997 0.006 . 4 1 1 PCA HB3 H 1.997 0.006 . 5 1 1 PCA HG2 H 2.335 0.001 . 6 1 1 PCA HG3 H 2.458 0.002 . 7 2 2 ASP H H 8.463 0.001 . 8 2 2 ASP HA H 4.577 0.003 . 9 2 2 ASP HB2 H 2.502 0.001 . 10 2 2 ASP HB3 H 2.610 0.001 . 11 2 2 ASP CA C 54.096 0.003 . 12 3 3 ARG H H 8.152 0.001 . 13 3 3 ARG HA H 4.476 0.002 . 14 3 3 ARG HB2 H 1.602 0.002 . 15 3 3 ARG HB3 H 1.602 0.002 . 16 3 3 ARG HG2 H 1.494 0.008 . 17 3 3 ARG HG3 H 1.494 0.008 . 18 3 3 ARG CA C 53.853 0.002 . 19 4 4 PRO HA H 4.170 0.003 . 20 4 4 PRO HB2 H 1.810 0.006 . 21 4 4 PRO HB3 H 1.901 0.006 . 22 4 4 PRO HD2 H 3.543 0.003 . 23 4 4 PRO HD3 H 3.717 0.004 . 24 4 4 PRO HG2 H 0.803 0.002 . 25 4 4 PRO HG3 H 1.601 0.003 . 26 4 4 PRO CA C 62.911 0.003 . 27 5 5 LYS H H 8.607 0.003 . 28 5 5 LYS HA H 4.050 0.004 . 29 5 5 LYS HB2 H 1.897 0.008 . 30 5 5 LYS HB3 H 1.897 0.008 . 31 5 5 LYS HD2 H 1.675 0.000 . 32 5 5 LYS HD3 H 1.675 0.000 . 33 5 5 LYS HG2 H 1.586 0.000 . 34 5 5 LYS HG3 H 1.586 0.000 . 35 5 5 LYS CA C 59.173 0.004 . 36 6 6 PHE H H 7.302 0.002 . 37 6 6 PHE HA H 4.508 0.003 . 38 6 6 PHE HB2 H 3.086 0.005 . 39 6 6 PHE HB3 H 3.210 0.007 . 40 6 6 PHE HD1 H 6.945 0.008 . 41 6 6 PHE HD2 H 6.945 0.008 . 42 6 6 PHE HE1 H 7.335 0.002 . 43 6 6 PHE HE2 H 7.335 0.002 . 44 6 6 PHE HZ H 7.336 0.001 . 45 6 6 PHE CA C 62.397 0.003 . 46 7 7 CYS H H 7.353 0.004 . 47 7 7 CYS HA H 4.147 0.002 . 48 7 7 CYS HB2 H 2.275 0.000 . 49 7 7 CYS HB3 H 2.457 0.005 . 50 7 7 CYS CA C 58.150 0.002 . 51 8 8 TYR H H 7.296 0.002 . 52 8 8 TYR HA H 4.425 0.005 . 53 8 8 TYR HB2 H 2.765 0.009 . 54 8 8 TYR HB3 H 3.398 0.004 . 55 8 8 TYR HD1 H 7.228 0.004 . 56 8 8 TYR HD2 H 7.228 0.004 . 57 8 8 TYR HE1 H 6.767 0.004 . 58 8 8 TYR HE2 H 6.767 0.004 . 59 8 8 TYR CA C 58.002 0.005 . 60 9 9 LEU H H 7.587 0.003 . 61 9 9 LEU HA H 4.545 0.002 . 62 9 9 LEU HB2 H 1.931 0.000 . 63 9 9 LEU HB3 H 1.972 0.003 . 64 9 9 LEU HD1 H 1.089 0.002 . 65 9 9 LEU HD2 H 0.993 0.003 . 66 9 9 LEU HG H 1.572 0.001 . 67 9 9 LEU CA C 52.250 0.002 . 68 10 10 PRO HA H 3.571 0.005 . 69 10 10 PRO HB2 H 1.776 0.000 . 70 10 10 PRO HB3 H 1.776 0.000 . 71 10 10 PRO HD2 H 3.579 0.001 . 72 10 10 PRO HD3 H 3.806 0.001 . 73 10 10 PRO HG2 H 2.239 0.000 . 74 10 10 PRO HG3 H 2.239 0.000 . 75 10 10 PRO CA C 63.428 0.005 . 76 11 11 ASP H H 8.146 0.001 . 77 11 11 ASP HA H 3.673 0.002 . 78 11 11 ASP HB2 H 0.332 0.002 . 79 11 11 ASP HB3 H 0.097 0.002 . 80 11 11 ASP CA C 52.930 0.002 . 81 12 12 ASP H H 7.396 0.005 . 82 12 12 ASP HA H 5.125 0.002 . 83 12 12 ASP HB2 H 2.267 0.001 . 84 12 12 ASP HB3 H 2.614 0.005 . 85 12 12 ASP CA C 49.604 0.002 . 86 13 13 PRO HA H 4.490 0.004 . 87 13 13 PRO HB2 H 2.895 0.004 . 88 13 13 PRO HB3 H 2.895 0.004 . 89 13 13 PRO HD2 H 3.774 0.004 . 90 13 13 PRO HD3 H 3.989 0.003 . 91 13 13 PRO HG2 H 2.180 0.000 . 92 13 13 PRO HG3 H 2.233 0.000 . 93 13 13 PRO CA C 62.990 0.004 . 94 14 14 GLY H H 8.447 0.001 . 95 14 14 GLY HA2 H 4.059 0.001 . 96 14 14 GLY HA3 H 4.188 0.004 . 97 14 14 GLY CA C 44.892 0.001 . 98 15 15 VAL H H 7.975 0.001 . 99 15 15 VAL HA H 4.455 0.000 . 100 15 15 VAL HB H 2.389 0.000 . 101 15 15 VAL HG1 H 0.906 0.001 . 102 15 15 VAL HG2 H 0.830 0.000 . 103 15 15 VAL CA C 63.550 0.000 . 104 16 16 CYS H H 9.147 0.003 . 105 16 16 CYS HA H 4.553 0.002 . 106 16 16 CYS HB2 H 2.792 0.001 . 107 16 16 CYS HB3 H 3.284 0.004 . 108 16 16 CYS CA C 53.931 0.002 . 109 17 17 LYS H H 8.050 0.002 . 110 17 17 LYS HA H 4.494 0.001 . 111 17 17 LYS HB2 H 2.075 0.005 . 112 17 17 LYS HB3 H 2.075 0.005 . 113 17 17 LYS HD2 H 1.498 0.001 . 114 17 17 LYS HD3 H 1.498 0.001 . 115 17 17 LYS HG2 H 1.346 0.000 . 116 17 17 LYS HG3 H 1.213 0.000 . 117 17 17 LYS CA C 58.328 0.001 . 118 18 18 ALA H H 8.109 0.003 . 119 18 18 ALA HA H 4.240 0.001 . 120 18 18 ALA HB H 1.151 0.003 . 121 18 18 ALA CA C 51.827 0.001 . 122 19 19 HIS H H 8.549 0.007 . 123 19 19 HIS HA H 4.440 0.004 . 124 19 19 HIS HB2 H 2.897 0.006 . 125 19 19 HIS HB3 H 3.138 0.006 . 126 19 19 HIS HD2 H 7.112 0.001 . 127 19 19 HIS HE1 H 8.488 0.001 . 128 19 19 HIS CA C 57.781 0.004 . 129 20 20 ILE H H 8.226 0.001 . 130 20 20 ILE HA H 4.508 0.000 . 131 20 20 ILE HB H 1.871 0.005 . 132 20 20 ILE HD1 H 0.629 0.005 . 133 20 20 ILE HG12 H 1.310 0.008 . 134 20 20 ILE HG13 H 1.310 0.008 . 135 20 20 ILE HG2 H 0.884 0.005 . 136 20 20 ILE CA C 60.425 0.000 . 137 21 21 PRO HA H 4.434 0.000 . 138 21 21 PRO HB2 H 2.184 0.000 . 139 21 21 PRO HB3 H 2.184 0.000 . 140 21 21 PRO HD2 H 3.916 0.005 . 141 21 21 PRO HD3 H 3.916 0.005 . 142 21 21 PRO HG2 H 1.775 0.006 . 143 21 21 PRO HG3 H 1.775 0.006 . 144 21 21 PRO CA C 62.247 0.000 . 145 22 22 ARG H H 8.565 0.005 . 146 22 22 ARG HA H 4.530 0.002 . 147 22 22 ARG HB2 H 1.634 0.005 . 148 22 22 ARG HB3 H 1.634 0.005 . 149 22 22 ARG HG2 H 0.624 0.005 . 150 22 22 ARG HG3 H 0.624 0.005 . 151 22 22 ARG CA C 54.331 0.002 . 152 23 23 PHE H H 9.114 0.002 . 153 23 23 PHE HA H 5.771 0.002 . 154 23 23 PHE HB2 H 2.746 0.002 . 155 23 23 PHE HB3 H 2.639 0.004 . 156 23 23 PHE HD1 H 6.755 0.002 . 157 23 23 PHE HD2 H 6.755 0.002 . 158 23 23 PHE HE1 H 7.323 0.003 . 159 23 23 PHE HE2 H 7.323 0.003 . 160 23 23 PHE HZ H 7.321 0.000 . 161 23 23 PHE CA C 57.200 0.002 . 162 24 24 TYR H H 9.644 0.002 . 163 24 24 TYR HA H 5.173 0.003 . 164 24 24 TYR HB2 H 2.751 0.004 . 165 24 24 TYR HB3 H 2.667 0.000 . 166 24 24 TYR HD1 H 6.952 0.005 . 167 24 24 TYR HD2 H 6.952 0.005 . 168 24 24 TYR HE1 H 6.576 0.003 . 169 24 24 TYR HE2 H 6.576 0.003 . 170 24 24 TYR CA C 55.215 0.003 . 171 25 25 TYR H H 10.497 0.002 . 172 25 25 TYR HA H 4.329 0.002 . 173 25 25 TYR HB2 H 3.337 0.002 . 174 25 25 TYR HB3 H 2.651 0.004 . 175 25 25 TYR HE1 H 6.762 0.000 . 176 25 25 TYR HE2 H 6.762 0.000 . 177 25 25 TYR CA C 59.416 0.002 . 178 26 26 ASN H H 7.842 0.006 . 179 26 26 ASN HA H 4.904 0.003 . 180 26 26 ASN HB2 H 1.941 0.002 . 181 26 26 ASN HB3 H 2.825 0.002 . 182 26 26 ASN CA C 49.451 0.003 . 183 27 27 PRO HA H 3.827 0.001 . 184 27 27 PRO HB2 H 2.173 0.004 . 185 27 27 PRO HB3 H 2.173 0.004 . 186 27 27 PRO HD2 H 4.048 0.000 . 187 27 27 PRO HD3 H 3.904 0.001 . 188 27 27 PRO HG2 H 2.304 0.002 . 189 27 27 PRO HG3 H 2.304 0.002 . 190 27 27 PRO CA C 64.608 0.001 . 191 28 28 ALA H H 7.840 0.000 . 192 28 28 ALA HA H 4.075 0.001 . 193 28 28 ALA HB H 1.400 0.001 . 194 28 28 ALA CA C 54.888 0.001 . 195 29 29 SER H H 7.254 0.004 . 196 29 29 SER HA H 4.450 0.001 . 197 29 29 SER HB2 H 3.736 0.001 . 198 29 29 SER HB3 H 3.649 0.000 . 199 29 29 SER CA C 61.851 0.001 . 200 30 30 ASN H H 7.999 0.003 . 201 30 30 ASN HA H 4.059 0.003 . 202 30 30 ASN HB2 H 3.331 0.002 . 203 30 30 ASN HB3 H 2.508 0.002 . 204 30 30 ASN HD21 H 7.715 0.001 . 205 30 30 ASN HD22 H 7.164 0.001 . 206 30 30 ASN CA C 53.789 0.003 . 207 31 31 LYS H H 7.050 0.003 . 208 31 31 LYS HA H 4.518 0.004 . 209 31 31 LYS HB2 H 1.615 0.002 . 210 31 31 LYS HB3 H 1.615 0.002 . 211 31 31 LYS HD2 H 1.411 0.000 . 212 31 31 LYS HD3 H 1.411 0.000 . 213 31 31 LYS HG2 H 1.273 0.000 . 214 31 31 LYS HG3 H 1.273 0.000 . 215 31 31 LYS CA C 55.810 0.004 . 216 32 32 CYS H H 8.762 0.002 . 217 32 32 CYS HA H 5.443 0.003 . 218 32 32 CYS HB2 H 2.440 0.003 . 219 32 32 CYS HB3 H 3.351 0.004 . 220 32 32 CYS CA C 57.999 0.003 . 221 33 33 LYS H H 9.162 0.004 . 222 33 33 LYS HA H 4.613 0.004 . 223 33 33 LYS HB2 H 1.810 0.003 . 224 33 33 LYS HB3 H 1.810 0.003 . 225 33 33 LYS HD2 H 1.554 0.001 . 226 33 33 LYS HD3 H 1.554 0.001 . 227 33 33 LYS HG2 H 1.203 0.005 . 228 33 33 LYS HG3 H 1.203 0.005 . 229 33 33 LYS CA C 54.654 0.004 . 230 34 34 GLU H H 8.719 0.002 . 231 34 34 GLU HA H 4.554 0.005 . 232 34 34 GLU HB2 H 1.822 0.002 . 233 34 34 GLU HB3 H 1.822 0.002 . 234 34 34 GLU HG2 H 1.946 0.003 . 235 34 34 GLU HG3 H 1.946 0.003 . 236 34 34 GLU CA C 53.450 0.005 . 237 35 35 PHE H H 9.338 0.004 . 238 35 35 PHE HA H 4.842 0.000 . 239 35 35 PHE HB2 H 3.076 0.003 . 240 35 35 PHE HB3 H 2.955 0.006 . 241 35 35 PHE HD1 H 6.973 0.002 . 242 35 35 PHE HD2 H 6.973 0.002 . 243 35 35 PHE HE1 H 6.972 0.003 . 244 35 35 PHE HE2 H 6.972 0.003 . 245 35 35 PHE HZ H 6.809 0.003 . 246 35 35 PHE CA C 55.381 0.000 . 247 36 36 ILE H H 8.321 0.002 . 248 36 36 ILE HA H 3.913 0.002 . 249 36 36 ILE HB H 1.867 0.001 . 250 36 36 ILE HD1 H 0.334 0.004 . 251 36 36 ILE HG12 H 1.154 0.007 . 252 36 36 ILE HG13 H 1.260 0.003 . 253 36 36 ILE HG2 H 0.371 0.003 . 254 36 36 ILE CA C 58.161 0.002 . 255 37 37 TYR H H 8.749 0.004 . 256 37 37 TYR HA H 4.581 0.004 . 257 37 37 TYR HB2 H 2.231 0.002 . 258 37 37 TYR HB3 H 2.706 0.003 . 259 37 37 TYR HD1 H 7.454 0.002 . 260 37 37 TYR HD2 H 6.602 0.003 . 261 37 37 TYR HE1 H 6.564 0.004 . 262 37 37 TYR HE2 H 6.703 0.001 . 263 37 37 TYR CA C 55.810 0.004 . 264 38 38 GLY H H 8.466 0.003 . 265 38 38 GLY HA2 H 3.295 0.003 . 266 38 38 GLY HA3 H 4.178 0.009 . 267 38 38 GLY CA C 45.620 0.003 . 268 39 39 GLY HA2 H 2.983 0.008 . 269 39 39 GLY HA3 H 4.140 0.013 . 270 39 39 GLY CA C 45.440 0.008 . 271 40 40 CYS H H 7.744 0.002 . 272 40 40 CYS HA H 4.977 0.000 . 273 40 40 CYS HB2 H 2.804 0.000 . 274 40 40 CYS HB3 H 2.804 0.000 . 275 40 40 CYS CA C 54.112 0.000 . 276 41 41 GLY H H 9.184 0.001 . 277 41 41 GLY HA2 H 3.815 0.007 . 278 41 41 GLY HA3 H 3.986 0.004 . 279 41 41 GLY CA C 45.820 0.007 . 280 42 42 GLY H H 9.287 0.002 . 281 42 42 GLY HA2 H 3.788 0.003 . 282 42 42 GLY HA3 H 4.482 0.000 . 283 42 42 GLY CA C 43.770 0.003 . 284 43 43 ASN H H 9.274 0.003 . 285 43 43 ASN HA H 4.811 0.004 . 286 43 43 ASN HB2 H 2.870 0.006 . 287 43 43 ASN HB3 H 3.036 0.006 . 288 43 43 ASN HD21 H 8.279 0.003 . 289 43 43 ASN HD22 H 8.072 0.002 . 290 43 43 ASN CA C 51.611 0.004 . 291 44 44 ALA H H 7.934 0.002 . 292 44 44 ALA HA H 3.883 0.008 . 293 44 44 ALA HB H 0.576 0.001 . 294 44 44 ALA CA C 52.871 0.008 . 295 45 45 ASN H H 8.321 0.003 . 296 45 45 ASN HA H 4.814 0.003 . 297 45 45 ASN HB2 H 3.006 0.006 . 298 45 45 ASN HB3 H 3.221 0.008 . 299 45 45 ASN HD21 H 7.991 0.002 . 300 45 45 ASN HD22 H 7.692 0.004 . 301 45 45 ASN CA C 50.685 0.003 . 302 46 46 ASN H H 6.657 0.003 . 303 46 46 ASN HA H 4.734 0.004 . 304 46 46 ASN HB2 H 2.414 0.002 . 305 46 46 ASN HB3 H 2.527 0.003 . 306 46 46 ASN CA C 53.439 0.004 . 307 47 47 PHE H H 9.757 0.002 . 308 47 47 PHE HA H 4.996 0.001 . 309 47 47 PHE HB2 H 2.688 0.008 . 310 47 47 PHE HB3 H 3.240 0.002 . 311 47 47 PHE HD1 H 7.275 0.004 . 312 47 47 PHE HD2 H 7.275 0.004 . 313 47 47 PHE HE1 H 7.273 0.003 . 314 47 47 PHE HE2 H 7.273 0.003 . 315 47 47 PHE HZ H 7.553 0.002 . 316 47 47 PHE CA C 55.863 0.001 . 317 48 48 GLU H H 9.704 0.001 . 318 48 48 GLU HA H 4.174 0.002 . 319 48 48 GLU HB2 H 2.239 0.006 . 320 48 48 GLU HB3 H 2.239 0.006 . 321 48 48 GLU HG2 H 2.448 0.000 . 322 48 48 GLU HG3 H 2.448 0.000 . 323 48 48 GLU CA C 59.437 0.002 . 324 49 49 THR H H 7.312 0.008 . 325 49 49 THR HA H 4.741 0.002 . 326 49 49 THR HB H 4.366 0.004 . 327 49 49 THR HG2 H 1.221 0.005 . 328 50 50 ARG H H 8.131 0.002 . 329 50 50 ARG HA H 2.769 0.003 . 330 50 50 ARG HB2 H 1.058 0.006 . 331 50 50 ARG HB3 H 1.216 0.002 . 332 50 50 ARG HD2 H 3.092 0.002 . 333 50 50 ARG HD3 H 2.988 0.007 . 334 50 50 ARG HG2 H 0.703 0.008 . 335 50 50 ARG HG3 H 0.906 0.001 . 336 50 50 ARG CA C 59.469 0.003 . 337 51 51 ALA H H 8.335 0.003 . 338 51 51 ALA HA H 3.755 0.001 . 339 51 51 ALA HB H 1.252 0.000 . 340 51 51 ALA CA C 55.179 0.001 . 341 52 52 GLU H H 7.725 0.002 . 342 52 52 GLU HA H 3.979 0.001 . 343 52 52 GLU HB2 H 2.085 0.005 . 344 52 52 GLU HB3 H 2.085 0.005 . 345 52 52 GLU HG2 H 2.370 0.005 . 346 52 52 GLU HG3 H 2.370 0.005 . 347 52 52 GLU CA C 58.749 0.001 . 348 53 53 CYS H H 6.919 0.004 . 349 53 53 CYS HA H 1.799 0.006 . 350 53 53 CYS HB2 H 2.716 0.002 . 351 53 53 CYS HB3 H 2.988 0.004 . 352 53 53 CYS CA C 59.022 0.006 . 353 54 54 ARG H H 8.572 0.004 . 354 54 54 ARG HA H 3.582 0.002 . 355 54 54 ARG HB2 H 1.634 0.005 . 356 54 54 ARG HB3 H 1.713 0.003 . 357 54 54 ARG HD2 H 3.051 0.001 . 358 54 54 ARG HD3 H 3.051 0.001 . 359 54 54 ARG HG2 H 1.365 0.000 . 360 54 54 ARG HG3 H 1.365 0.000 . 361 54 54 ARG CA C 59.171 0.002 . 362 55 55 HIS H H 8.063 0.002 . 363 55 55 HIS HA H 4.254 0.002 . 364 55 55 HIS HB2 H 3.183 0.001 . 365 55 55 HIS HB3 H 3.183 0.001 . 366 55 55 HIS HD2 H 8.384 0.005 . 367 55 55 HIS HE1 H 7.183 0.001 . 368 55 55 HIS CA C 58.051 0.002 . 369 56 56 THR H H 7.972 0.004 . 370 56 56 THR HA H 3.835 0.001 . 371 56 56 THR HB H 3.918 0.002 . 372 56 56 THR HG2 H 1.502 0.002 . 373 56 56 THR CA C 66.080 0.001 . 374 57 57 CYS H H 7.894 0.002 . 375 57 57 CYS HA H 4.522 0.001 . 376 57 57 CYS HB2 H 1.810 0.004 . 377 57 57 CYS HB3 H 2.093 0.002 . 378 57 57 CYS CA C 57.164 0.001 . 379 58 58 VAL H H 7.284 0.003 . 380 58 58 VAL HA H 3.572 0.004 . 381 58 58 VAL HB H 2.166 0.005 . 382 58 58 VAL HG1 H 0.856 0.002 . 383 58 58 VAL HG2 H 0.786 0.002 . 384 58 58 VAL CA C 60.159 0.004 . 385 59 59 ALA H H 8.109 0.003 . 386 59 59 ALA HA H 4.361 0.004 . 387 59 59 ALA HB H 1.245 0.006 . 388 59 59 ALA CA C 51.842 0.004 . 389 60 60 SER H H 8.134 0.007 . 390 60 60 SER HA H 4.337 0.002 . 391 60 60 SER HB2 H 3.750 0.004 . 392 60 60 SER HB3 H 3.806 0.001 . 393 60 60 SER CA C 58.608 0.002 . 394 61 61 ARG H H 8.393 0.005 . 395 61 61 ARG HA H 4.305 0.005 . 396 61 61 ARG HB2 H 1.676 0.000 . 397 61 61 ARG HB3 H 1.783 0.000 . 398 61 61 ARG HD2 H 3.107 0.000 . 399 61 61 ARG HD3 H 3.107 0.000 . 400 61 61 ARG HG2 H 1.551 0.001 . 401 61 61 ARG HG3 H 1.551 0.001 . 402 61 61 ARG CA C 55.926 0.005 . 403 62 62 LYS H H 8.456 0.005 . 404 62 62 LYS HA H 4.253 0.000 . 405 62 62 LYS HB2 H 1.788 0.000 . 406 62 62 LYS HB3 H 1.788 0.000 . 407 62 62 LYS HD2 H 1.689 0.000 . 408 62 62 LYS HD3 H 1.689 0.000 . 409 62 62 LYS HG2 H 1.392 0.000 . 410 62 62 LYS HG3 H 1.392 0.000 . 411 62 62 LYS CA C 56.509 0.000 . 412 63 63 GLY H H 8.472 0.000 . 413 63 63 GLY HA2 H 3.942 0.001 . 414 63 63 GLY HA3 H 3.942 0.001 . 415 63 63 GLY CA C 44.938 0.001 . 416 64 64 GLY H H 8.164 0.000 . 417 64 64 GLY HA2 H 4.029 0.005 . 418 64 64 GLY HA3 H 4.082 0.002 . 419 64 64 GLY CA C 44.366 0.005 . 420 65 65 PRO HA H 4.381 0.005 . 421 65 65 PRO HB2 H 1.839 0.000 . 422 65 65 PRO HB3 H 2.243 0.005 . 423 65 65 PRO HD2 H 3.554 0.001 . 424 65 65 PRO HD3 H 3.554 0.001 . 425 65 65 PRO HG2 H 1.941 0.000 . 426 65 65 PRO HG3 H 1.941 0.000 . 427 66 66 ARG H H 8.434 0.008 . 428 66 66 ARG HA H 4.543 0.002 . 429 66 66 ARG HB2 H 1.778 0.000 . 430 66 66 ARG HB3 H 1.778 0.000 . 431 66 66 ARG HD2 H 3.154 0.000 . 432 66 66 ARG HD3 H 3.154 0.000 . 433 66 66 ARG HG2 H 1.672 0.000 . 434 66 66 ARG HG3 H 1.672 0.000 . 435 66 66 ARG CA C 54.020 0.002 . 436 67 67 ARG H H 7.936 0.000 . 437 67 67 ARG CA C 57.465 0.000 . stop_ save_