data_19746 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of synthetic Mamba-1 peptide ; _BMRB_accession_number 19746 _BMRB_flat_file_name bmr19746.str _Entry_type original _Submission_date 2014-01-21 _Accession_date 2014-01-21 _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 He Yao . . 2 Wu Fangming . . 3 Tian Changlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-26 original author . stop_ _Original_release_date 2015-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'One-pot hydrazide-based native chemical ligation for efficient chemical synthesis and structure determination of toxin Mambalgin-1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24619065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pan Fei . . 2 He Yao . . 3 Wen Ming . . 4 Wu Fangming . . 5 Sun Demeng . . 6 Liu Lei . . 7 Zhang Longhua . . 8 Li Yiming . . 9 Tian Changlin . . stop_ _Journal_abbreviation 'Chem. Commun. (Camb.)' _Journal_volume 50 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5837 _Page_last 5839 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'synthetic Mamba-1 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'synthetic Mamba-1 peptide' $Mamba-1 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_Mamba-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mamba-1 _Molecular_mass 6574.659 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; LKCYQHGKVVTCHRDMKFCY HNTGMPFRNLKLILQGCSSS CSETENNKCCSTDRCNK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 LYS 3 3 CYS 4 4 TYR 5 5 GLN 6 6 HIS 7 7 GLY 8 8 LYS 9 9 VAL 10 10 VAL 11 11 THR 12 12 CYS 13 13 HIS 14 14 ARG 15 15 ASP 16 16 MET 17 17 LYS 18 18 PHE 19 19 CYS 20 20 TYR 21 21 HIS 22 22 ASN 23 23 THR 24 24 GLY 25 25 MET 26 26 PRO 27 27 PHE 28 28 ARG 29 29 ASN 30 30 LEU 31 31 LYS 32 32 LEU 33 33 ILE 34 34 LEU 35 35 GLN 36 36 GLY 37 37 CYS 38 38 SER 39 39 SER 40 40 SER 41 41 CYS 42 42 SER 43 43 GLU 44 44 THR 45 45 GLU 46 46 ASN 47 47 ASN 48 48 LYS 49 49 CYS 50 50 CYS 51 51 SER 52 52 THR 53 53 ASP 54 54 ARG 55 55 CYS 56 56 ASN 57 57 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 19542 entity 100.00 57 98.25 100.00 2.07e-32 PDB 2MFA Mambalgin-2 100.00 57 98.25 100.00 2.07e-32 PDB 2MJY "Solution Structure Of Synthetic Mamba-1 Peptide" 100.00 57 100.00 100.00 7.06e-33 GB AFT65615 "mambalgin-1 precursor protein [Dendroaspis polylepis]" 100.00 78 100.00 100.00 2.06e-33 SP C0HJB0 "RecName: Full=Mambalgin-3; Short=Mamb-3" 100.00 57 98.25 98.25 3.12e-32 SP P0DKR6 "RecName: Full=Mambalgin-1; Short=Mamb-1; AltName: Full=Pi-Dp1; Flags: Precursor" 100.00 78 100.00 100.00 2.06e-33 SP P0DKS3 "RecName: Full=Mambalgin-2; Short=Ma-2; Short=Mamb-2; AltName: Full=Pi-Dp2" 100.00 57 98.25 100.00 2.07e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Mamba-1 Snakes 8624 Eukaryota Metazoa Dendroaspis polylepis 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 $Mamba-1 'chemical synthesis' . . . . . 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 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' ethanol 5 % [U-2H] H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' TFE 5 % [U-2H] H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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 'geometry optimization' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 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_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 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' 160.8 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 160.8 . mM pH 6.5 . pH pressure 1 . atm temperature 310 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'synthetic Mamba-1 peptide' _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 2 2 LYS H H 8.293 0.005 . 2 2 2 LYS HA H 5.347 0.009 . 3 2 2 LYS HB2 H 1.162 0.008 . 4 2 2 LYS HB3 H 1.225 0.009 . 5 2 2 LYS HG2 H 1.366 0.099 . 6 2 2 LYS HG3 H 1.302 0.074 . 7 3 3 CYS H H 8.348 0.003 . 8 3 3 CYS HA H 4.901 0.014 . 9 3 3 CYS HB2 H 2.873 0.001 . 10 3 3 CYS HB3 H 2.319 0.001 . 11 4 4 TYR H H 9.500 0.001 . 12 4 4 TYR HA H 4.541 0.012 . 13 4 4 TYR HB2 H 2.450 0.002 . 14 4 4 TYR HB3 H 2.336 0.006 . 15 4 4 TYR HD1 H 6.606 0.001 . 16 4 4 TYR HD2 H 6.606 0.001 . 17 4 4 TYR HE1 H 6.748 0.001 . 18 4 4 TYR HE2 H 6.748 0.001 . 19 5 5 GLN H H 9.293 0.002 . 20 5 5 GLN HA H 4.328 0.017 . 21 5 5 GLN HB2 H 1.926 0.007 . 22 5 5 GLN HB3 H 1.746 0.005 . 23 5 5 GLN HG2 H 2.451 0.002 . 24 5 5 GLN HG3 H 2.451 0.002 . 25 6 6 HIS H H 8.622 0.004 . 26 6 6 HIS HA H 4.432 0.009 . 27 6 6 HIS HB2 H 3.483 0.003 . 28 6 6 HIS HB3 H 3.228 0.002 . 29 7 7 GLY H H 8.394 0.002 . 30 7 7 GLY HA2 H 4.258 0.016 . 31 7 7 GLY HA3 H 3.681 0.004 . 32 8 8 LYS H H 7.667 0.003 . 33 8 8 LYS HA H 4.746 0.017 . 34 8 8 LYS HB2 H 1.847 0.001 . 35 8 8 LYS HB3 H 1.755 0.002 . 36 8 8 LYS HG2 H 1.437 0.002 . 37 8 8 LYS HG3 H 1.437 0.002 . 38 8 8 LYS HD2 H 1.700 0.003 . 39 8 8 LYS HD3 H 1.700 0.003 . 40 8 8 LYS HE2 H 3.029 0.002 . 41 8 8 LYS HE3 H 3.029 0.002 . 42 9 9 VAL H H 8.452 0.004 . 43 9 9 VAL HA H 3.808 0.002 . 44 9 9 VAL HB H 1.690 0.001 . 45 9 9 VAL HG1 H 0.455 0.001 . 46 9 9 VAL HG2 H 0.299 0.033 . 47 10 10 VAL H H 8.907 0.004 . 48 10 10 VAL HA H 4.578 0.014 . 49 10 10 VAL HB H 2.037 0.003 . 50 10 10 VAL HG1 H 0.846 0.001 . 51 10 10 VAL HG2 H 0.711 0.002 . 52 11 11 THR H H 8.441 0.004 . 53 11 11 THR HA H 4.395 0.010 . 54 11 11 THR HB H 3.961 0.004 . 55 11 11 THR HG2 H 1.145 0.002 . 56 12 12 CYS H H 8.864 0.001 . 57 12 12 CYS HA H 4.635 0.002 . 58 12 12 CYS HB2 H 3.226 0.003 . 59 12 12 CYS HB3 H 2.789 0.011 . 60 13 13 HIS H H 9.706 0.002 . 61 13 13 HIS HA H 3.989 0.000 . 62 13 13 HIS HB2 H 3.256 0.003 . 63 13 13 HIS HB3 H 3.028 0.005 . 64 14 14 ARG H H 8.791 0.001 . 65 14 14 ARG HA H 4.384 0.002 . 66 15 15 ASP H H 7.956 0.001 . 67 15 15 ASP HA H 4.544 0.005 . 68 15 15 ASP HB2 H 2.881 0.000 . 69 15 15 ASP HB3 H 2.808 0.000 . 70 16 16 MET H H 8.064 0.002 . 71 16 16 MET HA H 4.348 0.009 . 72 16 16 MET HB2 H 2.324 0.002 . 73 16 16 MET HB3 H 1.774 0.009 . 74 16 16 MET HG2 H 2.761 0.001 . 75 16 16 MET HG3 H 2.472 0.004 . 76 17 17 LYS H H 7.659 0.003 . 77 17 17 LYS HA H 4.249 0.008 . 78 17 17 LYS HE2 H 2.963 0.000 . 79 17 17 LYS HE3 H 2.963 0.000 . 80 18 18 PHE H H 8.218 0.004 . 81 18 18 PHE HA H 5.046 0.010 . 82 18 18 PHE HB2 H 3.138 0.012 . 83 18 18 PHE HB3 H 2.696 0.001 . 84 19 19 CYS H H 9.289 0.005 . 85 19 19 CYS HA H 5.956 0.002 . 86 19 19 CYS HB2 H 3.103 0.002 . 87 19 19 CYS HB3 H 2.938 0.003 . 88 20 20 TYR H H 8.847 0.005 . 89 20 20 TYR HA H 6.157 0.002 . 90 20 20 TYR HB2 H 3.304 0.006 . 91 20 20 TYR HB3 H 2.922 0.006 . 92 21 21 HIS H H 8.688 0.003 . 93 21 21 HIS HA H 5.154 0.009 . 94 21 21 HIS HB2 H 3.282 0.002 . 95 21 21 HIS HB3 H 2.942 0.003 . 96 22 22 ASN H H 9.679 0.003 . 97 22 22 ASN HA H 5.767 0.003 . 98 22 22 ASN HB2 H 3.067 0.007 . 99 22 22 ASN HB3 H 3.067 0.007 . 100 23 23 THR H H 8.501 0.003 . 101 23 23 THR HA H 4.536 0.014 . 102 23 23 THR HB H 4.360 0.005 . 103 23 23 THR HG2 H 0.989 0.001 . 104 24 24 GLY H H 8.549 0.002 . 105 24 24 GLY HA2 H 4.085 0.009 . 106 24 24 GLY HA3 H 3.862 0.002 . 107 25 25 MET H H 8.306 0.001 . 108 25 25 MET HA H 4.791 0.000 . 109 25 25 MET HB2 H 1.976 0.000 . 110 25 25 MET HB3 H 1.910 0.001 . 111 25 25 MET HG2 H 2.568 0.000 . 112 25 25 MET HG3 H 2.513 0.000 . 113 30 30 LEU H H 7.637 0.001 . 114 30 30 LEU HA H 4.376 0.014 . 115 30 30 LEU HB2 H 1.526 0.000 . 116 30 30 LEU HB3 H 1.526 0.000 . 117 30 30 LEU HD1 H 0.886 0.000 . 118 30 30 LEU HD2 H 0.811 0.000 . 119 31 31 LYS H H 8.000 0.002 . 120 31 31 LYS HA H 4.244 0.001 . 121 31 31 LYS HE2 H 3.178 0.001 . 122 31 31 LYS HE3 H 3.041 0.000 . 123 32 32 LEU H H 7.945 0.003 . 124 32 32 LEU HA H 4.431 0.013 . 125 32 32 LEU HB2 H 1.604 0.002 . 126 32 32 LEU HB3 H 1.496 0.005 . 127 32 32 LEU HG H 1.666 0.004 . 128 32 32 LEU HD1 H 0.866 0.001 . 129 32 32 LEU HD2 H 0.822 0.001 . 130 33 33 ILE H H 8.204 0.007 . 131 33 33 ILE HA H 4.396 0.010 . 132 33 33 ILE HB H 1.775 0.004 . 133 33 33 ILE HG12 H 1.131 0.012 . 134 33 33 ILE HG13 H 1.131 0.012 . 135 33 33 ILE HG2 H 0.813 0.002 . 136 33 33 ILE HD1 H 0.661 0.002 . 137 34 34 LEU H H 9.084 0.002 . 138 34 34 LEU HA H 4.750 0.012 . 139 34 34 LEU HB2 H 1.893 0.009 . 140 34 34 LEU HB3 H 1.854 0.009 . 141 34 34 LEU HG H 1.701 0.012 . 142 34 34 LEU HD1 H 0.936 0.004 . 143 34 34 LEU HD2 H 0.936 0.004 . 144 35 35 GLN H H 8.010 0.004 . 145 35 35 GLN HA H 4.524 0.015 . 146 35 35 GLN HB2 H 1.879 0.005 . 147 35 35 GLN HB3 H 1.659 0.005 . 148 35 35 GLN HG2 H 2.180 0.004 . 149 35 35 GLN HG3 H 2.180 0.004 . 150 36 36 GLY H H 6.153 0.001 . 151 36 36 GLY HA2 H 3.991 0.005 . 152 36 36 GLY HA3 H 3.991 0.005 . 153 37 37 CYS H H 8.431 0.004 . 154 37 37 CYS HA H 5.810 0.002 . 155 37 37 CYS HB2 H 3.431 0.003 . 156 37 37 CYS HB3 H 2.811 0.002 . 157 38 38 SER H H 9.681 0.005 . 158 38 38 SER HA H 4.932 0.012 . 159 38 38 SER HB2 H 4.101 0.007 . 160 38 38 SER HB3 H 3.740 0.001 . 161 39 39 SER H H 9.087 0.001 . 162 39 39 SER HA H 4.673 0.012 . 163 39 39 SER HB2 H 4.107 0.000 . 164 39 39 SER HB3 H 3.974 0.010 . 165 41 41 CYS H H 7.898 0.007 . 166 41 41 CYS HA H 4.265 0.000 . 167 41 41 CYS HB2 H 2.110 0.012 . 168 41 41 CYS HB3 H 1.758 0.008 . 169 42 42 SER H H 8.385 0.010 . 170 42 42 SER HA H 4.580 0.014 . 171 42 42 SER HB2 H 3.681 0.002 . 172 42 42 SER HB3 H 3.546 0.003 . 173 43 43 GLU H H 8.790 0.004 . 174 43 43 GLU HA H 4.615 0.015 . 175 43 43 GLU HB2 H 2.026 0.005 . 176 43 43 GLU HB3 H 1.986 0.003 . 177 43 43 GLU HG2 H 2.429 0.002 . 178 43 43 GLU HG3 H 2.175 0.001 . 179 44 44 THR H H 8.954 0.003 . 180 44 44 THR HA H 4.721 0.015 . 181 44 44 THR HB H 4.559 0.000 . 182 44 44 THR HG2 H 1.146 0.001 . 183 45 45 GLU H H 8.903 0.004 . 184 45 45 GLU HA H 4.056 0.005 . 185 45 45 GLU HB2 H 2.009 0.005 . 186 45 45 GLU HB3 H 2.009 0.005 . 187 45 45 GLU HG2 H 2.268 0.001 . 188 45 45 GLU HG3 H 2.268 0.001 . 189 46 46 ASN H H 7.957 0.003 . 190 46 46 ASN HA H 4.847 0.014 . 191 46 46 ASN HB2 H 2.967 0.002 . 192 46 46 ASN HB3 H 2.687 0.004 . 193 47 47 ASN H H 7.729 0.002 . 194 47 47 ASN HA H 5.360 0.010 . 195 47 47 ASN HB2 H 2.977 0.003 . 196 47 47 ASN HB3 H 2.360 0.004 . 197 48 48 LYS H H 8.600 0.005 . 198 48 48 LYS HA H 4.782 0.017 . 199 48 48 LYS HB2 H 1.851 0.002 . 200 48 48 LYS HB3 H 1.733 0.002 . 201 48 48 LYS HG2 H 1.472 0.016 . 202 48 48 LYS HG3 H 1.364 0.005 . 203 48 48 LYS HD2 H 1.664 0.002 . 204 48 48 LYS HD3 H 1.609 0.001 . 205 48 48 LYS HE2 H 2.927 0.000 . 206 48 48 LYS HE3 H 2.871 0.000 . 207 49 49 CYS H H 9.048 0.004 . 208 49 49 CYS HA H 5.517 0.002 . 209 49 49 CYS HB2 H 2.838 0.003 . 210 49 49 CYS HB3 H 2.838 0.003 . 211 50 50 CYS H H 9.342 0.002 . 212 50 50 CYS HA H 5.216 0.008 . 213 50 50 CYS HB2 H 3.722 0.004 . 214 50 50 CYS HB3 H 3.631 0.003 . 215 51 51 SER H H 9.182 0.004 . 216 51 51 SER HA H 4.948 0.012 . 217 51 51 SER HB2 H 3.932 0.002 . 218 51 51 SER HB3 H 3.872 0.001 . 219 52 52 THR H H 7.570 0.004 . 220 52 52 THR HA H 4.639 0.009 . 221 52 52 THR HB H 4.247 0.009 . 222 52 52 THR HG2 H 1.167 0.001 . 223 53 53 ASP H H 7.844 0.012 . 224 53 53 ASP HA H 4.608 0.012 . 225 53 53 ASP HB2 H 3.684 0.002 . 226 53 53 ASP HB3 H 3.684 0.002 . 227 54 54 ARG H H 8.146 0.003 . 228 54 54 ARG HA H 4.182 0.000 . 229 55 55 CYS H H 7.899 0.002 . 230 55 55 CYS HA H 4.526 0.011 . 231 55 55 CYS HB2 H 3.800 0.001 . 232 55 55 CYS HB3 H 3.383 0.002 . 233 56 56 ASN H H 8.751 0.009 . 234 56 56 ASN HA H 4.687 0.000 . 235 56 56 ASN HB2 H 2.810 0.009 . 236 56 56 ASN HB3 H 2.284 0.011 . stop_ save_