data_19493 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of purotoxin-2 in water ; _BMRB_accession_number 19493 _BMRB_flat_file_name bmr19493.str _Entry_type original _Submission_date 2013-09-13 _Accession_date 2013-09-13 _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 Nadezhdin Kirill . . 2 Arseniev Alexander . . 3 Vassilevski Alexander . . 4 Oparin Peter . . 5 Grishin Evgeny . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 351 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-05 original author . stop_ _Original_release_date 2015-01-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of purotoxin-2 in water' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nadezhdin Kirill . . 2 Arseniev Alexander . . 3 Vassilevski Alexander . . 4 Oparin Peter . . 5 Grishin Evgeny . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name purotoxin-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7278.426 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; AKACTPLLHDCSHDRHSCCR GDMFKYVCDCFYPEGEDKTE VCSCQQPKSHKIAEKIIDKA KTTL ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 ALA 4 CYS 5 THR 6 PRO 7 LEU 8 LEU 9 HIS 10 ASP 11 CYS 12 SER 13 HIS 14 ASP 15 ARG 16 HIS 17 SER 18 CYS 19 CYS 20 ARG 21 GLY 22 ASP 23 MET 24 PHE 25 LYS 26 TYR 27 VAL 28 CYS 29 ASP 30 CYS 31 PHE 32 TYR 33 PRO 34 GLU 35 GLY 36 GLU 37 ASP 38 LYS 39 THR 40 GLU 41 VAL 42 CYS 43 SER 44 CYS 45 GLN 46 GLN 47 PRO 48 LYS 49 SER 50 HIS 51 LYS 52 ILE 53 ALA 54 GLU 55 LYS 56 ILE 57 ILE 58 ASP 59 LYS 60 ALA 61 LYS 62 THR 63 THR 64 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MDN "Nmr Structure Of Purotoxin-2 In Water" 100.00 64 100.00 100.00 6.53e-38 SP B3EWH0 "RecName: Full=Purotoxin-2; Short=PT2" 100.00 64 100.00 100.00 6.53e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $entity 'Lycosa kazakhstanicus' 420151 Eukaryota Metazoa Lycosa kazakhstanicus A267TDLS2-KZARNA 'Geolycosa sp. (Wolf spider)' 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 $entity 'recombinant technology' . Escherichia coli . pET-32B 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 $entity 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' stop_ _Details . save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version . loop_ _Vendor _Address _Electronic_address 'Yang Shen, and Ad Bax' . . stop_ loop_ _Task 'angles constrains prediction' refinement 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller, R' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 3.3 . pH pressure 1 . atm 'ionic strength' 0 . M 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 4.7 internal direct . . . 1.0 TSP C 13 'methyl carbon' ppm 0 external indirect . . . 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-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 ALA HA H 4.068 0.000 . 2 1 1 ALA HB H 1.489 0.000 . 3 2 2 LYS H H 8.518 0.000 . 4 2 2 LYS HA H 4.288 0.000 . 5 2 2 LYS HB2 H 1.786 0.000 . 6 2 2 LYS HB3 H 1.726 0.000 . 7 2 2 LYS HG2 H 1.659 0.000 . 8 2 2 LYS HG3 H 1.421 0.000 . 9 3 3 ALA H H 8.409 0.000 . 10 3 3 ALA HA H 4.387 0.000 . 11 3 3 ALA HB H 1.389 0.000 . 12 4 4 CYS H H 8.191 0.001 . 13 4 4 CYS HA H 4.859 0.000 . 14 4 4 CYS HB2 H 3.258 0.000 . 15 4 4 CYS HB3 H 3.258 0.000 . 16 5 5 THR H H 9.026 0.000 . 17 5 5 THR HA H 4.447 0.000 . 18 5 5 THR HB H 3.878 0.000 . 19 5 5 THR HG2 H 1.202 0.001 . 20 6 6 PRO HA H 4.240 0.000 . 21 6 6 PRO HB2 H 1.408 0.000 . 22 6 6 PRO HB3 H 2.221 0.000 . 23 6 6 PRO HG2 H 1.711 0.000 . 24 6 6 PRO HG3 H 1.110 0.000 . 25 6 6 PRO HD2 H 3.213 0.000 . 26 6 6 PRO HD3 H 4.232 0.000 . 27 7 7 LEU H H 7.703 0.000 . 28 7 7 LEU HA H 3.203 0.000 . 29 7 7 LEU HB2 H 0.942 0.000 . 30 7 7 LEU HB3 H 1.337 0.000 . 31 7 7 LEU HG H 1.255 0.000 . 32 7 7 LEU HD1 H 0.228 0.000 . 33 7 7 LEU HD2 H 0.573 0.000 . 34 8 8 LEU H H 9.450 0.000 . 35 8 8 LEU HA H 3.822 0.000 . 36 8 8 LEU HB2 H 2.221 0.000 . 37 8 8 LEU HB3 H 1.636 0.000 . 38 8 8 LEU HG H 1.435 0.000 . 39 8 8 LEU HD1 H 0.877 0.000 . 40 9 9 HIS H H 8.125 0.000 . 41 9 9 HIS HA H 4.719 0.000 . 42 9 9 HIS HB2 H 3.257 0.002 . 43 9 9 HIS HB3 H 3.309 0.000 . 44 9 9 HIS HD2 H 7.418 0.000 . 45 9 9 HIS HE1 H 8.656 0.000 . 46 10 10 ASP H H 8.368 0.000 . 47 10 10 ASP HA H 4.851 0.000 . 48 10 10 ASP HB2 H 2.790 0.000 . 49 10 10 ASP HB3 H 2.742 0.000 . 50 11 11 CYS H H 8.035 0.000 . 51 11 11 CYS HA H 5.119 0.001 . 52 11 11 CYS HB2 H 3.550 0.000 . 53 11 11 CYS HB3 H 3.043 0.000 . 54 12 12 SER H H 8.785 0.000 . 55 12 12 SER HA H 4.698 0.000 . 56 12 12 SER HB2 H 3.764 0.000 . 57 12 12 SER HB3 H 3.707 0.000 . 58 13 13 HIS H H 8.595 0.000 . 59 13 13 HIS HA H 4.622 0.000 . 60 13 13 HIS HB2 H 3.322 0.000 . 61 13 13 HIS HB3 H 3.056 0.000 . 62 13 13 HIS HD2 H 7.293 0.000 . 63 13 13 HIS HE1 H 8.558 0.000 . 64 14 14 ASP H H 7.284 0.000 . 65 14 14 ASP HA H 4.675 0.000 . 66 14 14 ASP HB2 H 2.674 0.000 . 67 14 14 ASP HB3 H 2.674 0.000 . 68 15 15 ARG H H 9.017 0.000 . 69 15 15 ARG HA H 4.672 0.000 . 70 15 15 ARG HB2 H 1.843 0.000 . 71 15 15 ARG HB3 H 1.731 0.000 . 72 15 15 ARG HG2 H 1.642 0.000 . 73 15 15 ARG HG3 H 1.409 0.000 . 74 15 15 ARG HD2 H 3.031 0.000 . 75 15 15 ARG HD3 H 3.186 0.000 . 76 15 15 ARG HE H 6.929 0.000 . 77 16 16 HIS H H 8.529 0.000 . 78 16 16 HIS HA H 5.042 0.005 . 79 16 16 HIS HB2 H 3.567 0.000 . 80 16 16 HIS HB3 H 3.157 0.001 . 81 16 16 HIS HD2 H 7.288 0.000 . 82 16 16 HIS HE1 H 8.600 0.000 . 83 17 17 SER H H 7.481 0.000 . 84 17 17 SER HA H 4.472 0.000 . 85 17 17 SER HB2 H 3.813 0.000 . 86 17 17 SER HB3 H 4.232 0.000 . 87 18 18 CYS H H 8.713 0.000 . 88 18 18 CYS HA H 5.052 0.000 . 89 18 18 CYS HB2 H 2.994 0.000 . 90 18 18 CYS HB3 H 2.908 0.000 . 91 19 19 CYS H H 8.935 0.000 . 92 19 19 CYS HA H 4.477 0.000 . 93 19 19 CYS HB2 H 3.436 0.000 . 94 19 19 CYS HB3 H 2.597 0.000 . 95 20 20 ARG H H 8.186 0.000 . 96 20 20 ARG HA H 4.162 0.000 . 97 20 20 ARG HB2 H 1.795 0.000 . 98 20 20 ARG HB3 H 1.678 0.000 . 99 20 20 ARG HG2 H 1.548 0.000 . 100 20 20 ARG HG3 H 1.472 0.000 . 101 20 20 ARG HD2 H 3.121 0.000 . 102 20 20 ARG HD3 H 3.121 0.000 . 103 20 20 ARG HE H 7.131 0.000 . 104 21 21 GLY H H 7.686 0.000 . 105 21 21 GLY HA2 H 4.182 0.000 . 106 21 21 GLY HA3 H 3.412 0.000 . 107 22 22 ASP H H 8.447 0.000 . 108 22 22 ASP HA H 4.299 0.000 . 109 22 22 ASP HB2 H 2.743 0.000 . 110 22 22 ASP HB3 H 2.689 0.000 . 111 23 23 MET H H 8.219 0.000 . 112 23 23 MET HA H 4.354 0.000 . 113 23 23 MET HB2 H 1.808 0.000 . 114 23 23 MET HB3 H 1.740 0.000 . 115 23 23 MET HG2 H 2.348 0.000 . 116 23 23 MET HG3 H 2.200 0.000 . 117 24 24 PHE H H 7.225 0.000 . 118 24 24 PHE HA H 4.742 0.000 . 119 24 24 PHE HB2 H 3.076 0.000 . 120 24 24 PHE HB3 H 2.717 0.000 . 121 24 24 PHE HD1 H 6.891 0.000 . 122 24 24 PHE HD2 H 6.891 0.000 . 123 24 24 PHE HE1 H 7.127 0.000 . 124 24 24 PHE HE2 H 7.127 0.000 . 125 24 24 PHE HZ H 7.209 0.000 . 126 25 25 LYS H H 8.502 0.000 . 127 25 25 LYS HA H 4.091 0.000 . 128 25 25 LYS HB2 H 1.771 0.000 . 129 25 25 LYS HB3 H 1.661 0.000 . 130 25 25 LYS HG2 H 1.418 0.000 . 131 25 25 LYS HG3 H 1.295 0.000 . 132 26 26 TYR H H 7.625 0.000 . 133 26 26 TYR HA H 5.057 0.000 . 134 26 26 TYR HB2 H 3.075 0.000 . 135 26 26 TYR HB3 H 2.981 0.000 . 136 26 26 TYR HD1 H 6.858 0.000 . 137 26 26 TYR HD2 H 6.858 0.000 . 138 26 26 TYR HE1 H 6.718 0.000 . 139 26 26 TYR HE2 H 6.718 0.000 . 140 27 27 VAL H H 9.082 0.000 . 141 27 27 VAL HA H 4.457 0.000 . 142 27 27 VAL HB H 2.000 0.000 . 143 27 27 VAL HG1 H 0.887 0.000 . 144 27 27 VAL HG2 H 0.817 0.000 . 145 28 28 CYS H H 8.824 0.000 . 146 28 28 CYS HA H 4.693 0.000 . 147 28 28 CYS HB2 H 3.146 0.000 . 148 28 28 CYS HB3 H 3.146 0.000 . 149 29 29 ASP H H 8.615 0.000 . 150 29 29 ASP HA H 4.933 0.000 . 151 29 29 ASP HB2 H 2.942 0.000 . 152 29 29 ASP HB3 H 2.582 0.000 . 153 30 30 CYS H H 8.562 0.000 . 154 30 30 CYS HA H 5.780 0.000 . 155 30 30 CYS HB2 H 2.724 0.000 . 156 30 30 CYS HB3 H 2.574 0.000 . 157 31 31 PHE H H 9.083 0.000 . 158 31 31 PHE HA H 4.755 0.000 . 159 31 31 PHE HB2 H 3.107 0.000 . 160 31 31 PHE HB3 H 2.975 0.000 . 161 31 31 PHE HD1 H 6.947 0.000 . 162 31 31 PHE HD2 H 6.947 0.000 . 163 31 31 PHE HE1 H 7.179 0.000 . 164 31 31 PHE HE2 H 7.179 0.000 . 165 31 31 PHE HZ H 7.168 0.000 . 166 32 32 TYR H H 8.682 0.000 . 167 32 32 TYR HA H 4.938 0.000 . 168 32 32 TYR HB2 H 2.938 0.000 . 169 32 32 TYR HB3 H 2.766 0.000 . 170 32 32 TYR HD1 H 7.037 0.000 . 171 32 32 TYR HD2 H 7.037 0.000 . 172 32 32 TYR HE1 H 6.632 0.000 . 173 32 32 TYR HE2 H 6.632 0.000 . 174 33 33 PRO HA H 4.482 0.000 . 175 33 33 PRO HB2 H 1.930 0.000 . 176 33 33 PRO HB3 H 2.358 0.000 . 177 33 33 PRO HG2 H 1.971 0.000 . 178 33 33 PRO HG3 H 1.851 0.000 . 179 33 33 PRO HD2 H 3.823 0.000 . 180 33 33 PRO HD3 H 3.529 0.000 . 181 34 34 GLU H H 8.529 0.000 . 182 34 34 GLU HA H 4.300 0.000 . 183 34 34 GLU HB2 H 1.997 0.000 . 184 34 34 GLU HB3 H 2.149 0.000 . 185 34 34 GLU HG2 H 2.448 0.000 . 186 35 35 GLY H H 8.253 0.000 . 187 35 35 GLY HA2 H 3.774 0.000 . 188 35 35 GLY HA3 H 4.213 0.000 . 189 36 36 GLU H H 8.174 0.000 . 190 36 36 GLU HA H 4.214 0.000 . 191 36 36 GLU HB2 H 2.059 0.000 . 192 36 36 GLU HB3 H 1.908 0.000 . 193 36 36 GLU HG2 H 2.280 0.000 . 194 36 36 GLU HG3 H 2.355 0.000 . 195 37 37 ASP H H 8.339 0.000 . 196 37 37 ASP HA H 4.507 0.000 . 197 37 37 ASP HB2 H 2.754 0.000 . 198 37 37 ASP HB3 H 2.754 0.000 . 199 38 38 LYS H H 7.963 0.000 . 200 38 38 LYS HA H 4.450 0.000 . 201 38 38 LYS HB2 H 1.909 0.000 . 202 38 38 LYS HB3 H 1.754 0.000 . 203 38 38 LYS HG2 H 1.408 0.000 . 204 38 38 LYS HG3 H 1.291 0.000 . 205 39 39 THR H H 7.944 0.000 . 206 39 39 THR HA H 4.311 0.000 . 207 39 39 THR HB H 3.982 0.000 . 208 39 39 THR HG2 H 1.152 0.000 . 209 40 40 GLU H H 8.409 0.000 . 210 40 40 GLU HA H 3.887 0.000 . 211 40 40 GLU HB2 H 1.586 0.000 . 212 40 40 GLU HB3 H 1.550 0.000 . 213 40 40 GLU HG2 H 1.611 0.000 . 214 40 40 GLU HG3 H 1.611 0.000 . 215 41 41 VAL H H 8.380 0.000 . 216 41 41 VAL HA H 4.050 0.000 . 217 41 41 VAL HB H 1.286 0.000 . 218 41 41 VAL HG1 H 0.719 0.000 . 219 41 41 VAL HG2 H 0.586 0.000 . 220 42 42 CYS H H 8.718 0.000 . 221 42 42 CYS HA H 5.754 0.000 . 222 42 42 CYS HB2 H 2.788 0.000 . 223 42 42 CYS HB3 H 2.659 0.000 . 224 43 43 SER H H 8.833 0.000 . 225 43 43 SER HA H 5.198 0.000 . 226 43 43 SER HB2 H 3.649 0.000 . 227 43 43 SER HB3 H 3.373 0.002 . 228 44 44 CYS H H 7.931 0.000 . 229 44 44 CYS HA H 5.215 0.000 . 230 44 44 CYS HB2 H 3.046 0.000 . 231 44 44 CYS HB3 H 2.581 0.000 . 232 45 45 GLN H H 9.842 0.000 . 233 45 45 GLN HA H 4.655 0.000 . 234 45 45 GLN HB2 H 1.633 0.000 . 235 45 45 GLN HB3 H 2.249 0.000 . 236 45 45 GLN HG2 H 2.474 0.000 . 237 45 45 GLN HG3 H 2.410 0.000 . 238 45 45 GLN HE21 H 6.401 0.000 . 239 45 45 GLN HE22 H 7.394 0.000 . 240 46 46 GLN H H 8.887 0.000 . 241 46 46 GLN HA H 4.727 0.000 . 242 46 46 GLN HB2 H 1.914 0.000 . 243 46 46 GLN HB3 H 2.092 0.000 . 244 46 46 GLN HG2 H 2.386 0.000 . 245 46 46 GLN HG3 H 2.386 0.000 . 246 46 46 GLN HE21 H 6.859 0.000 . 247 46 46 GLN HE22 H 6.716 0.000 . 248 47 47 PRO HA H 4.390 0.000 . 249 47 47 PRO HB2 H 1.883 0.000 . 250 47 47 PRO HB3 H 2.246 0.000 . 251 47 47 PRO HG2 H 1.993 0.000 . 252 47 47 PRO HG3 H 1.906 0.000 . 253 47 47 PRO HD2 H 3.991 0.000 . 254 47 47 PRO HD3 H 3.743 0.000 . 255 48 48 LYS H H 8.376 0.000 . 256 48 48 LYS HA H 4.242 0.000 . 257 48 48 LYS HB2 H 1.770 0.000 . 258 48 48 LYS HB3 H 1.706 0.000 . 259 48 48 LYS HG2 H 1.440 0.000 . 260 48 48 LYS HG3 H 1.390 0.000 . 261 48 48 LYS HD2 H 1.650 0.000 . 262 48 48 LYS HD3 H 1.650 0.000 . 263 48 48 LYS HE2 H 2.961 0.000 . 264 48 48 LYS HE3 H 2.961 0.000 . 265 49 49 SER H H 8.187 0.000 . 266 49 49 SER HA H 4.343 0.000 . 267 49 49 SER HB2 H 3.807 0.000 . 268 49 49 SER HB3 H 3.764 0.000 . 269 50 50 HIS H H 8.496 0.000 . 270 50 50 HIS HA H 4.677 0.000 . 271 50 50 HIS HB2 H 3.220 0.000 . 272 50 50 HIS HB3 H 3.081 0.000 . 273 50 50 HIS HD2 H 7.216 0.000 . 274 50 50 HIS HE1 H 8.552 0.000 . 275 51 51 LYS H H 8.287 0.000 . 276 51 51 LYS HA H 4.264 0.000 . 277 51 51 LYS HB2 H 1.737 0.000 . 278 51 51 LYS HB3 H 1.696 0.000 . 279 51 51 LYS HG2 H 1.390 0.000 . 280 51 51 LYS HG3 H 1.336 0.000 . 281 51 51 LYS HD2 H 1.640 0.000 . 282 51 51 LYS HD3 H 1.640 0.000 . 283 51 51 LYS HE2 H 2.954 0.000 . 284 51 51 LYS HE3 H 2.954 0.000 . 285 52 52 ILE H H 8.173 0.000 . 286 52 52 ILE HA H 4.100 0.000 . 287 52 52 ILE HB H 1.795 0.000 . 288 52 52 ILE HG12 H 1.429 0.000 . 289 52 52 ILE HG13 H 1.136 0.000 . 290 52 52 ILE HG2 H 0.870 0.000 . 291 52 52 ILE HD1 H 0.806 0.000 . 292 53 53 ALA H H 8.322 0.000 . 293 53 53 ALA HA H 4.284 0.000 . 294 53 53 ALA HB H 1.331 0.000 . 295 54 54 GLU H H 8.206 0.000 . 296 54 54 GLU HA H 4.272 0.000 . 297 54 54 GLU HB2 H 2.015 0.001 . 298 54 54 GLU HB3 H 1.912 0.000 . 299 54 54 GLU HG2 H 2.383 0.000 . 300 54 54 GLU HG3 H 2.383 0.000 . 301 55 55 LYS H H 8.287 0.001 . 302 55 55 LYS HA H 4.270 0.000 . 303 56 56 ILE H H 8.157 0.000 . 304 56 56 ILE HA H 4.108 0.000 . 305 56 56 ILE HB H 1.812 0.000 . 306 56 56 ILE HG12 H 1.149 0.000 . 307 56 56 ILE HG13 H 1.445 0.000 . 308 56 56 ILE HG2 H 0.828 0.000 . 309 57 57 ILE H H 8.192 0.000 . 310 57 57 ILE HA H 4.122 0.000 . 311 57 57 ILE HB H 1.811 0.000 . 312 57 57 ILE HG12 H 1.138 0.000 . 313 57 57 ILE HG2 H 0.838 0.000 . 314 58 58 ASP H H 8.408 0.000 . 315 58 58 ASP HA H 4.640 0.000 . 316 58 58 ASP HB2 H 2.800 0.000 . 317 58 58 ASP HB3 H 2.683 0.000 . 318 59 59 LYS H H 8.254 0.000 . 319 59 59 LYS HA H 4.218 0.000 . 320 59 59 LYS HB2 H 1.811 0.000 . 321 59 59 LYS HB3 H 1.710 0.000 . 322 59 59 LYS HG2 H 1.396 0.000 . 323 59 59 LYS HG3 H 1.396 0.000 . 324 59 59 LYS HD2 H 1.649 0.000 . 325 59 59 LYS HD3 H 1.649 0.000 . 326 59 59 LYS HE2 H 2.964 0.000 . 327 59 59 LYS HE3 H 2.964 0.000 . 328 60 60 ALA H H 8.183 0.000 . 329 60 60 ALA HA H 4.262 0.000 . 330 60 60 ALA HB H 1.363 0.000 . 331 61 61 LYS H H 8.175 0.000 . 332 61 61 LYS HA H 4.335 0.000 . 333 61 61 LYS HB2 H 1.829 0.000 . 334 61 61 LYS HB3 H 1.657 0.000 . 335 61 61 LYS HG2 H 1.443 0.000 . 336 61 61 LYS HG3 H 1.855 0.000 . 337 62 62 THR H H 8.105 0.000 . 338 62 62 THR HA H 4.374 0.000 . 339 62 62 THR HB H 4.207 0.000 . 340 62 62 THR HG2 H 1.173 0.000 . 341 63 63 THR H H 8.068 0.000 . 342 63 63 THR HA H 4.334 0.000 . 343 63 63 THR HB H 4.190 0.000 . 344 63 63 THR HG2 H 1.185 0.000 . 345 64 64 LEU H H 8.122 0.000 . 346 64 64 LEU HA H 4.262 0.000 . 347 64 64 LEU HB2 H 1.596 0.000 . 348 64 64 LEU HB3 H 1.596 0.000 . 349 64 64 LEU HG H 1.362 0.000 . 350 64 64 LEU HD1 H 0.878 0.000 . 351 64 64 LEU HD2 H 0.829 0.000 . stop_ save_