data_19542 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mambalgin-2 ; _BMRB_accession_number 19542 _BMRB_flat_file_name bmr19542.str _Entry_type original _Submission_date 2013-10-08 _Accession_date 2013-10-08 _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 Schroeder Christina I. . 2 Rash Lachlan D. . 3 'Vilas-Farr s' Xavier . . 4 Rosengren Johan . . 5 Mobli Mehdi . . 6 King Glenn F. . 7 Alewood Paul F. . 8 Craik David J. . 9 Durek Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 329 "13C chemical shifts" 143 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-31 update BMRB 'update entry citation' 2014-01-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical Synthesis, 3D Structure, and ASIC Binding Site of the Toxin Mambalgin-2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24323786 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schroeder Christina I. . 2 Rash Lachlan D. . 3 Vila-Farres Xavier . . 4 Rosengren 'K. Johan' . . 5 Mobli Mehdi . . 6 King Glenn F. . 7 Alewood Paul F. . 8 Craik David J. . 9 Durek Thomas . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 53 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1017 _Page_last 1020 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Mambalgin-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Mambalgin-2 $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 6558.660 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; LKCFQHGKVVTCHRDMKFCY HNTGMPFRNLKLILQGCSSS CSETENNKCCSTDRCNK ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 CYS 4 PHE 5 GLN 6 HIS 7 GLY 8 LYS 9 VAL 10 VAL 11 THR 12 CYS 13 HIS 14 ARG 15 ASP 16 MET 17 LYS 18 PHE 19 CYS 20 TYR 21 HIS 22 ASN 23 THR 24 GLY 25 MET 26 PRO 27 PHE 28 ARG 29 ASN 30 LEU 31 LYS 32 LEU 33 ILE 34 LEU 35 GLN 36 GLY 37 CYS 38 SER 39 SER 40 SER 41 CYS 42 SER 43 GLU 44 THR 45 GLU 46 ASN 47 ASN 48 LYS 49 CYS 50 CYS 51 SER 52 THR 53 ASP 54 ARG 55 CYS 56 ASN 57 LYS 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 BMRB 19746 Mamba-1 100.00 57 98.25 100.00 2.34e-32 PDB 2MFA Mambalgin-2 100.00 57 100.00 100.00 1.07e-32 PDB 2MJY "Solution Structure Of Synthetic Mamba-1 Peptide" 100.00 57 98.25 100.00 2.34e-32 GB AFT65615 "mambalgin-1 precursor protein [Dendroaspis polylepis]" 100.00 78 98.25 100.00 7.53e-33 SP P0DKR6 "RecName: Full=Mambalgin-1; Short=Mamb-1; AltName: Full=Pi-Dp1; Flags: Precursor" 100.00 78 98.25 100.00 7.53e-33 SP P0DKS3 "RecName: Full=Mambalgin-2; Short=Ma-2; Short=Mamb-2; AltName: Full=Pi-Dp2" 100.00 57 100.00 100.00 1.07e-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 $entity . . . . N/A N/A 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 'chemical synthesis' . N/A N/A . N/A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Synthetic material' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 0.2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _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_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details sample_1 loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details sample_2 loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.6 . pH 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 C 13 protons ppm 4.76 internal direct . . . 0 water H 1 protons ppm 4.76 internal direct . . . 0 water N 15 protons ppm 4.76 internal direct . . . 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' 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 Mambalgin-2 _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 LEU HA H 4.114 0.009 1 2 1 1 LEU HB2 H 1.463 0.002 1 3 1 1 LEU HB3 H 1.463 0.002 1 4 1 1 LEU HG H 0.695 0.001 1 5 1 1 LEU HD1 H 0.701 0.008 1 6 1 1 LEU HD2 H 0.647 0.004 1 7 1 1 LEU CA C 54.591 0.000 1 8 1 1 LEU CB C 43.046 0.000 1 9 1 1 LEU CG C 21.119 0.000 1 10 1 1 LEU CD2 C 25.678 0.000 1 11 2 2 LYS H H 8.381 0.008 1 12 2 2 LYS HA H 5.390 0.004 1 13 2 2 LYS HB2 H 1.335 0.005 1 14 2 2 LYS HB3 H 1.373 0.003 1 15 2 2 LYS HG2 H 1.200 0.007 1 16 2 2 LYS HG3 H 1.253 0.003 1 17 2 2 LYS CA C 54.402 0.000 1 18 2 2 LYS CB C 29.734 0.009 1 19 2 2 LYS CG C 24.788 0.010 1 20 2 2 LYS N N 126.352 0.000 1 21 3 3 CYS H H 8.394 0.005 1 22 3 3 CYS HA H 4.959 0.002 1 23 3 3 CYS HB2 H 2.908 0.005 1 24 3 3 CYS HB3 H 2.363 0.008 1 25 3 3 CYS CA C 51.272 0.000 1 26 3 3 CYS CB C 42.039 0.000 1 27 3 3 CYS N N 117.974 0.000 1 28 4 4 PHE H H 9.550 0.000 1 29 4 4 PHE HA H 4.606 0.003 1 30 4 4 PHE HB2 H 2.552 0.004 1 31 4 4 PHE HB3 H 2.436 0.008 1 32 4 4 PHE HD1 H 6.768 0.003 1 33 4 4 PHE HD2 H 6.768 0.003 1 34 4 4 PHE HE1 H 7.321 0.002 1 35 4 4 PHE HE2 H 7.321 0.002 1 36 4 4 PHE CB C 39.719 0.000 1 37 4 4 PHE N N 120.016 0.000 1 38 5 5 GLN H H 9.406 0.002 1 39 5 5 GLN HA H 4.422 0.003 1 40 5 5 GLN HB2 H 1.813 0.003 1 41 5 5 GLN HB3 H 2.018 0.003 1 42 5 5 GLN HG2 H 2.520 0.005 1 43 5 5 GLN HG3 H 2.520 0.005 1 44 5 5 GLN HE21 H 6.928 0.003 1 45 5 5 GLN HE22 H 7.645 0.001 1 46 5 5 GLN CA C 56.003 0.000 1 47 5 5 GLN CB C 32.594 0.015 1 48 5 5 GLN CG C 34.133 0.000 1 49 5 5 GLN N N 120.517 0.000 1 50 5 5 GLN NE2 N 111.706 0.000 1 51 6 6 HIS H H 8.827 0.001 1 52 6 6 HIS HA H 4.478 0.002 1 53 6 6 HIS HB2 H 3.244 0.002 1 54 6 6 HIS HB3 H 3.717 0.005 1 55 6 6 HIS HD2 H 7.400 0.005 1 56 6 6 HIS HE1 H 8.662 0.000 1 57 6 6 HIS CA C 56.627 0.000 1 58 6 6 HIS CB C 27.976 0.052 1 59 6 6 HIS N N 118.478 6.169 1 60 7 7 GLY H H 8.440 0.003 1 61 7 7 GLY HA2 H 4.271 0.007 1 62 7 7 GLY HA3 H 3.721 0.003 1 63 7 7 GLY CA C 45.924 0.020 1 64 7 7 GLY N N 103.072 0.000 1 65 8 8 LYS H H 7.703 0.000 1 66 8 8 LYS HA H 4.828 0.011 1 67 8 8 LYS HB2 H 1.779 0.003 1 68 8 8 LYS HB3 H 1.894 0.000 1 69 8 8 LYS HG2 H 1.482 0.001 1 70 8 8 LYS HG3 H 1.482 0.001 1 71 8 8 LYS CB C 35.493 0.013 1 72 8 8 LYS CG C 29.074 0.000 1 73 8 8 LYS N N 119.909 0.000 1 74 9 9 VAL H H 8.552 0.004 1 75 9 9 VAL HA H 3.812 0.004 1 76 9 9 VAL HB H 1.689 0.009 1 77 9 9 VAL HG1 H 0.473 0.003 1 78 9 9 VAL HG2 H 0.233 0.003 1 79 9 9 VAL CA C 63.286 0.000 1 80 9 9 VAL CB C 26.812 0.000 1 81 9 9 VAL CG1 C 22.270 0.000 1 82 9 9 VAL CG2 C 22.207 0.000 1 83 9 9 VAL N N 122.232 0.000 1 84 10 10 VAL H H 8.920 0.005 1 85 10 10 VAL HA H 4.606 0.002 1 86 10 10 VAL HB H 2.070 0.001 1 87 10 10 VAL HG1 H 0.882 0.003 1 88 10 10 VAL HG2 H 0.740 0.005 1 89 10 10 VAL CA C 60.392 0.000 1 90 10 10 VAL CB C 34.782 0.000 1 91 10 10 VAL CG1 C 21.356 0.000 1 92 10 10 VAL CG2 C 19.025 0.000 1 93 10 10 VAL N N 123.963 0.000 1 94 11 11 THR H H 8.517 0.001 1 95 11 11 THR HA H 4.443 0.003 1 96 11 11 THR HB H 3.990 0.002 1 97 11 11 THR HG2 H 1.190 0.006 1 98 11 11 THR CA C 62.719 0.000 1 99 11 11 THR CB C 68.689 0.000 1 100 11 11 THR CG2 C 24.477 0.000 1 101 11 11 THR N N 118.572 0.000 1 102 12 12 CYS H H 8.970 0.003 1 103 12 12 CYS HA H 4.671 0.008 1 104 12 12 CYS HB2 H 3.271 0.006 1 105 12 12 CYS HB3 H 2.799 0.004 1 106 12 12 CYS CA C 53.036 0.000 1 107 12 12 CYS CB C 38.892 0.000 1 108 12 12 CYS N N 126.835 0.000 1 109 13 13 HIS H H 9.015 0.004 1 110 13 13 HIS HA H 4.649 0.006 1 111 13 13 HIS HB2 H 3.473 0.003 1 112 13 13 HIS HB3 H 3.246 0.007 1 113 13 13 HIS HD2 H 7.455 0.002 1 114 13 13 HIS HE1 H 8.628 0.000 1 115 13 13 HIS CB C 29.498 0.031 1 116 13 13 HIS N N 121.091 0.000 1 117 14 14 ARG H H 8.689 0.006 1 118 14 14 ARG HA H 4.043 0.003 1 119 14 14 ARG HB2 H 1.880 0.003 1 120 14 14 ARG HB3 H 1.880 0.003 1 121 14 14 ARG HG2 H 1.661 0.005 1 122 14 14 ARG HG3 H 1.661 0.005 1 123 14 14 ARG HD2 H 3.217 0.003 1 124 14 14 ARG HD3 H 3.217 0.003 1 125 14 14 ARG HE H 7.215 0.000 1 126 14 14 ARG CA C 58.962 0.000 1 127 14 14 ARG CB C 30.014 0.000 1 128 14 14 ARG CG C 26.836 0.000 1 129 14 14 ARG N N 120.872 0.000 1 130 15 15 ASP H H 8.907 0.003 1 131 15 15 ASP HA H 4.503 0.000 1 132 15 15 ASP HB2 H 2.796 0.008 1 133 15 15 ASP HB3 H 2.957 0.006 1 134 15 15 ASP CA C 54.306 0.000 1 135 15 15 ASP CB C 39.107 0.012 1 136 15 15 ASP N N 121.233 0.000 1 137 16 16 MET H H 7.811 0.000 1 138 16 16 MET HA H 4.415 0.005 1 139 16 16 MET HB2 H 1.767 0.000 1 140 16 16 MET HB3 H 2.306 0.000 1 141 16 16 MET HG2 H 2.398 0.000 1 142 16 16 MET HG3 H 2.804 0.000 1 143 16 16 MET HE H 2.162 0.000 1 144 16 16 MET CA C 55.995 0.000 1 145 16 16 MET CB C 32.662 0.074 1 146 16 16 MET CG C 32.741 0.004 1 147 16 16 MET N N 119.073 0.000 1 148 17 17 LYS H H 7.763 0.001 1 149 17 17 LYS HA H 4.267 0.006 1 150 17 17 LYS HB2 H 1.207 0.007 1 151 17 17 LYS HB3 H 1.408 0.005 1 152 17 17 LYS HG2 H 1.600 0.005 1 153 17 17 LYS HG3 H 1.600 0.005 1 154 17 17 LYS HD2 H 1.539 0.008 1 155 17 17 LYS HD3 H 1.539 0.008 1 156 17 17 LYS CA C 55.889 0.000 1 157 17 17 LYS CB C 34.106 0.000 1 158 17 17 LYS CG C 27.791 0.000 1 159 17 17 LYS CD C 29.405 0.000 1 160 17 17 LYS N N 120.187 0.000 1 161 18 18 PHE H H 8.252 0.000 1 162 18 18 PHE HA H 5.113 0.006 1 163 18 18 PHE HB2 H 3.156 0.000 1 164 18 18 PHE HB3 H 2.762 0.000 1 165 18 18 PHE HD1 H 6.956 0.005 1 166 18 18 PHE HD2 H 6.956 0.005 1 167 18 18 PHE HE1 H 7.390 0.004 1 168 18 18 PHE HE2 H 7.390 0.004 1 169 18 18 PHE CA C 56.971 0.000 1 170 18 18 PHE CB C 43.018 0.027 1 171 18 18 PHE N N 115.631 0.000 1 172 19 19 CYS H H 9.343 0.001 1 173 19 19 CYS HA H 6.002 0.004 1 174 19 19 CYS HB2 H 3.140 0.004 1 175 19 19 CYS HB3 H 2.972 0.006 1 176 19 19 CYS CA C 52.258 0.000 1 177 19 19 CYS CB C 38.627 0.007 1 178 19 19 CYS N N 115.508 0.000 1 179 20 20 TYR H H 8.871 0.002 1 180 20 20 TYR HA H 6.207 0.003 1 181 20 20 TYR HB2 H 3.363 0.002 1 182 20 20 TYR HB3 H 2.959 0.006 1 183 20 20 TYR HD1 H 6.868 0.005 1 184 20 20 TYR HD2 H 6.868 0.005 1 185 20 20 TYR HE1 H 6.613 0.002 1 186 20 20 TYR HE2 H 6.613 0.002 1 187 20 20 TYR CA C 55.701 0.000 1 188 20 20 TYR CB C 43.184 0.008 1 189 20 20 TYR N N 128.934 0.000 1 190 21 21 HIS H H 8.797 0.001 1 191 21 21 HIS HA H 5.283 0.005 1 192 21 21 HIS HB2 H 3.383 0.008 1 193 21 21 HIS HB3 H 3.072 0.003 1 194 21 21 HIS HD2 H 7.212 0.004 1 195 21 21 HIS HE1 H 8.590 0.000 1 196 21 21 HIS CA C 54.713 0.000 1 197 21 21 HIS CB C 31.719 0.000 1 198 21 21 HIS N N 122.079 0.000 1 199 22 22 ASN H H 9.823 0.005 1 200 22 22 ASN HA H 5.846 0.004 1 201 22 22 ASN HB2 H 3.070 0.003 1 202 22 22 ASN HB3 H 3.163 0.006 1 203 22 22 ASN HD21 H 7.523 0.002 1 204 22 22 ASN HD22 H 6.738 0.001 1 205 22 22 ASN CA C 52.512 0.000 1 206 22 22 ASN CB C 40.821 0.008 1 207 22 22 ASN N N 128.444 0.000 1 208 22 22 ASN ND2 N 110.990 0.003 1 209 23 23 THR H H 8.561 0.001 1 210 23 23 THR HA H 4.604 0.004 1 211 23 23 THR HB H 4.379 0.002 1 212 23 23 THR HG2 H 1.042 0.003 1 213 23 23 THR CA C 57.003 0.000 1 214 23 23 THR CB C 69.344 0.000 1 215 23 23 THR CG2 C 21.353 0.000 1 216 23 23 THR N N 116.691 0.000 1 217 24 24 GLY H H 8.608 0.001 1 218 24 24 GLY HA2 H 3.901 0.001 1 219 24 24 GLY HA3 H 4.108 0.005 1 220 24 24 GLY CA C 44.993 0.007 1 221 24 24 GLY N N 110.763 0.000 1 222 25 25 MET H H 8.418 0.001 1 223 25 25 MET HA H 4.818 0.000 1 224 25 25 MET HB2 H 1.931 0.003 1 225 25 25 MET HB3 H 2.020 0.000 1 226 25 25 MET HG2 H 2.558 0.000 1 227 25 25 MET HG3 H 2.615 0.000 1 228 25 25 MET HE H 2.124 0.004 1 229 25 25 MET CA C 53.892 0.000 1 230 25 25 MET CB C 32.399 0.000 1 231 25 25 MET CG C 32.140 0.000 1 232 25 25 MET N N 120.520 0.000 1 233 26 26 PRO HA H 4.377 0.006 1 234 26 26 PRO HB2 H 2.131 0.005 1 235 26 26 PRO HB3 H 1.746 0.004 1 236 26 26 PRO HG2 H 1.972 0.003 1 237 26 26 PRO HG3 H 1.972 0.003 1 238 26 26 PRO HD2 H 3.714 0.005 1 239 26 26 PRO HD3 H 3.776 0.001 1 240 26 26 PRO CA C 63.841 0.000 1 241 26 26 PRO CB C 31.750 0.033 1 242 26 26 PRO CG C 27.520 0.000 1 243 27 27 PHE H H 7.988 0.002 1 244 27 27 PHE HA H 4.625 0.000 1 245 27 27 PHE HB2 H 3.178 0.009 1 246 27 27 PHE HB3 H 3.070 0.002 1 247 27 27 PHE HD1 H 7.284 0.004 1 248 27 27 PHE HD2 H 7.284 0.004 1 249 27 27 PHE HE1 H 7.382 0.006 1 250 27 27 PHE HE2 H 7.382 0.006 1 251 27 27 PHE HZ H 7.326 0.000 1 252 27 27 PHE CA C 57.332 0.000 1 253 27 27 PHE CB C 39.701 0.000 1 254 27 27 PHE N N 118.056 0.000 1 255 28 28 ARG H H 8.333 0.004 1 256 28 28 ARG HA H 4.059 0.005 1 257 28 28 ARG HB2 H 1.747 0.001 1 258 28 28 ARG HB3 H 1.812 0.008 1 259 28 28 ARG HG2 H 1.395 0.004 1 260 28 28 ARG HG3 H 1.460 0.004 1 261 28 28 ARG HD2 H 3.148 0.005 1 262 28 28 ARG HD3 H 3.148 0.005 1 263 28 28 ARG HE H 7.149 0.000 1 264 28 28 ARG CA C 57.142 0.000 1 265 28 28 ARG CB C 29.711 0.000 1 266 28 28 ARG CG C 27.105 0.000 1 267 28 28 ARG N N 121.294 0.000 1 268 29 29 ASN H H 8.356 0.000 1 269 29 29 ASN HA H 4.596 0.004 1 270 29 29 ASN HB2 H 2.889 0.002 1 271 29 29 ASN HB3 H 2.889 0.002 1 272 29 29 ASN HD21 H 6.923 0.002 1 273 29 29 ASN HD22 H 7.598 0.001 1 274 29 29 ASN CA C 53.795 0.000 1 275 29 29 ASN CB C 38.239 0.000 1 276 29 29 ASN N N 116.243 0.000 1 277 29 29 ASN ND2 N 112.805 0.000 1 278 30 30 LEU H H 8.028 0.001 1 279 30 30 LEU HA H 4.445 0.011 1 280 30 30 LEU HB2 H 1.642 0.001 1 281 30 30 LEU HB3 H 1.713 0.010 1 282 30 30 LEU HG H 0.960 0.002 1 283 30 30 LEU HD1 H 0.905 0.003 1 284 30 30 LEU HD2 H 0.905 0.003 1 285 30 30 LEU CA C 55.203 0.000 1 286 30 30 LEU CB C 42.982 0.018 1 287 30 30 LEU CG C 24.947 0.000 1 288 30 30 LEU CD1 C 24.739 0.000 1 289 30 30 LEU N N 121.660 0.000 1 290 31 31 LYS H H 8.306 0.000 1 291 31 31 LYS HA H 4.378 0.001 1 292 31 31 LYS HB2 H 1.782 0.004 1 293 31 31 LYS HB3 H 1.782 0.004 1 294 31 31 LYS HG2 H 1.342 0.001 1 295 31 31 LYS HG3 H 1.435 0.001 1 296 31 31 LYS HD2 H 1.681 0.001 1 297 31 31 LYS HD3 H 1.681 0.001 1 298 31 31 LYS CA C 56.271 0.000 1 299 31 31 LYS CB C 32.230 0.000 1 300 31 31 LYS CG C 25.033 0.017 1 301 31 31 LYS CD C 29.122 0.000 1 302 31 31 LYS N N 120.928 0.000 1 303 32 32 LEU H H 8.027 0.000 1 304 32 32 LEU HA H 4.446 0.010 1 305 32 32 LEU HB2 H 1.533 0.001 1 306 32 32 LEU HB3 H 1.533 0.001 1 307 32 32 LEU HG H 1.715 0.000 1 308 32 32 LEU HD1 H 0.914 0.000 1 309 32 32 LEU HD2 H 0.866 0.001 1 310 32 32 LEU CA C 54.484 0.000 1 311 32 32 LEU CB C 43.404 0.000 1 312 32 32 LEU CG C 28.603 0.000 1 313 32 32 LEU CD1 C 23.644 0.000 1 314 32 32 LEU CD2 C 23.644 0.000 1 315 32 32 LEU N N 122.843 0.000 1 316 33 33 ILE H H 8.327 0.003 1 317 33 33 ILE HA H 4.383 0.001 1 318 33 33 ILE HB H 1.810 0.003 1 319 33 33 ILE HG12 H 1.143 0.004 1 320 33 33 ILE HG13 H 1.143 0.004 1 321 33 33 ILE HG2 H 0.826 0.004 1 322 33 33 ILE HD1 H 0.643 0.005 1 323 33 33 ILE CA C 60.595 0.000 1 324 33 33 ILE CB C 38.303 0.000 1 325 33 33 ILE CG1 C 27.514 0.000 1 326 33 33 ILE CG2 C 12.811 0.000 1 327 33 33 ILE CD1 C 17.557 0.000 1 328 33 33 ILE N N 123.311 0.000 1 329 34 34 LEU H H 8.880 0.004 1 330 34 34 LEU HA H 4.794 0.005 1 331 34 34 LEU HB2 H 1.914 0.009 1 332 34 34 LEU HB3 H 1.914 0.009 1 333 34 34 LEU HG H 1.719 0.004 1 334 34 34 LEU HD1 H 0.954 0.005 1 335 34 34 LEU HD2 H 0.954 0.005 1 336 34 34 LEU CB C 42.873 0.000 1 337 34 34 LEU CG C 31.299 0.000 1 338 34 34 LEU CD1 C 23.252 0.000 1 339 34 34 LEU N N 128.669 0.000 1 340 35 35 GLN H H 8.210 0.004 1 341 35 35 GLN HA H 4.588 0.005 1 342 35 35 GLN HB2 H 1.749 0.009 1 343 35 35 GLN HB3 H 2.009 0.007 1 344 35 35 GLN HG2 H 1.910 0.004 1 345 35 35 GLN HG3 H 2.234 0.003 1 346 35 35 GLN HE21 H 6.828 0.003 1 347 35 35 GLN HE22 H 7.399 0.004 1 348 35 35 GLN CA C 61.390 0.000 1 349 35 35 GLN CB C 33.866 0.030 1 350 35 35 GLN CG C 34.349 0.028 1 351 35 35 GLN N N 121.600 0.000 1 352 36 36 GLY H H 6.121 0.003 1 353 36 36 GLY HA2 H 4.032 0.006 1 354 36 36 GLY HA3 H 4.032 0.006 1 355 36 36 GLY CA C 45.878 0.000 1 356 36 36 GLY N N 106.726 0.000 1 357 37 37 CYS H H 8.505 0.003 1 358 37 37 CYS HA H 5.874 0.005 1 359 37 37 CYS HB2 H 2.829 0.001 1 360 37 37 CYS HB3 H 3.454 0.002 1 361 37 37 CYS CA C 55.955 0.000 1 362 37 37 CYS CB C 48.202 0.015 1 363 37 37 CYS N N 124.584 0.000 1 364 38 38 SER H H 9.749 0.002 1 365 38 38 SER HA H 4.980 0.009 1 366 38 38 SER HB2 H 3.808 0.006 1 367 38 38 SER HB3 H 4.155 0.004 1 368 38 38 SER CA C 58.792 0.000 1 369 38 38 SER CB C 65.971 0.018 1 370 38 38 SER N N 115.036 0.000 1 371 39 39 SER H H 9.161 0.002 1 372 39 39 SER HA H 4.827 0.008 1 373 39 39 SER HB2 H 4.021 0.002 1 374 39 39 SER HB3 H 4.147 0.005 1 375 39 39 SER CA C 60.040 0.000 1 376 39 39 SER CB C 63.784 0.000 1 377 39 39 SER N N 117.276 0.000 1 378 40 40 SER H H 7.911 0.002 1 379 40 40 SER HA H 4.660 0.007 1 380 40 40 SER HB2 H 3.729 0.002 1 381 40 40 SER HB3 H 3.729 0.002 1 382 40 40 SER CA C 55.868 0.000 1 383 40 40 SER CB C 64.868 0.000 1 384 40 40 SER N N 115.041 0.000 1 385 41 41 CYS H H 8.067 0.001 1 386 41 41 CYS HA H 4.309 0.003 1 387 41 41 CYS HB2 H 1.780 0.003 1 388 41 41 CYS HB3 H 2.115 0.003 1 389 41 41 CYS CA C 57.567 0.000 1 390 41 41 CYS CB C 40.000 0.000 1 391 41 41 CYS N N 124.146 0.000 1 392 42 42 SER H H 8.491 0.007 1 393 42 42 SER HA H 4.611 0.000 1 394 42 42 SER HB2 H 3.719 0.003 1 395 42 42 SER HB3 H 3.586 0.003 1 396 42 42 SER CA C 59.020 0.000 1 397 42 42 SER CB C 64.112 0.000 1 398 42 42 SER N N 118.590 0.000 1 399 43 43 GLU H H 8.861 0.001 1 400 43 43 GLU HA H 4.649 0.003 1 401 43 43 GLU HB2 H 2.075 0.007 1 402 43 43 GLU HB3 H 2.075 0.007 1 403 43 43 GLU HG2 H 2.375 0.006 1 404 43 43 GLU HG3 H 2.546 0.003 1 405 43 43 GLU CA C 56.856 0.000 1 406 43 43 GLU CB C 29.206 0.000 1 407 43 43 GLU CG C 35.183 0.013 1 408 43 43 GLU N N 118.830 0.000 1 409 44 44 THR H H 9.030 0.005 1 410 44 44 THR HA H 4.619 0.007 1 411 44 44 THR HB H 4.751 0.006 1 412 44 44 THR HG2 H 1.183 0.006 1 413 44 44 THR CB C 72.341 0.000 1 414 44 44 THR CG2 C 21.709 0.000 1 415 44 44 THR N N 117.954 0.000 1 416 45 45 GLU H H 8.837 0.002 1 417 45 45 GLU HA H 4.094 0.002 1 418 45 45 GLU HB2 H 2.097 0.006 1 419 45 45 GLU HB3 H 2.097 0.006 1 420 45 45 GLU HG2 H 2.430 0.001 1 421 45 45 GLU HG3 H 2.430 0.001 1 422 45 45 GLU CA C 58.934 0.000 1 423 45 45 GLU CB C 27.009 0.000 1 424 45 45 GLU N N 127.100 0.000 1 425 46 46 ASN H H 8.018 0.000 1 426 46 46 ASN HA H 4.902 0.003 1 427 46 46 ASN HB2 H 2.729 0.001 1 428 46 46 ASN HB3 H 3.030 0.006 1 429 46 46 ASN HD21 H 6.967 0.002 1 430 46 46 ASN HD22 H 7.551 0.001 1 431 46 46 ASN CA C 53.244 0.000 1 432 46 46 ASN CB C 40.053 0.015 1 433 46 46 ASN ND2 N 112.802 0.000 1 434 47 47 ASN H H 7.835 0.002 1 435 47 47 ASN HA H 5.362 0.004 1 436 47 47 ASN HB2 H 3.035 0.008 1 437 47 47 ASN HB3 H 2.397 0.004 1 438 47 47 ASN HD21 H 5.818 0.004 1 439 47 47 ASN HD22 H 7.220 0.002 1 440 47 47 ASN CA C 53.979 0.000 1 441 47 47 ASN CB C 41.749 0.000 1 442 47 47 ASN N N 120.765 0.000 1 443 48 48 LYS H H 8.548 0.002 1 444 48 48 LYS HA H 4.842 0.000 1 445 48 48 LYS HB2 H 1.809 0.002 1 446 48 48 LYS HB3 H 1.900 0.001 1 447 48 48 LYS HG2 H 1.403 0.001 1 448 48 48 LYS HG3 H 1.526 0.006 1 449 48 48 LYS CB C 34.398 0.018 1 450 48 48 LYS CG C 24.572 0.017 1 451 48 48 LYS N N 123.576 0.000 1 452 49 49 CYS H H 8.873 0.000 1 453 49 49 CYS HA H 5.553 0.006 1 454 49 49 CYS HB2 H 2.908 0.005 1 455 49 49 CYS HB3 H 2.908 0.005 1 456 49 49 CYS CA C 53.386 0.000 1 457 49 49 CYS CB C 44.935 0.000 1 458 49 49 CYS N N 116.141 0.000 1 459 50 50 CYS H H 9.389 0.001 1 460 50 50 CYS HA H 5.265 0.006 1 461 50 50 CYS HB2 H 3.747 0.000 1 462 50 50 CYS HB3 H 3.694 0.005 1 463 50 50 CYS CA C 55.983 0.000 1 464 50 50 CYS CB C 46.111 0.000 1 465 50 50 CYS N N 118.484 0.000 1 466 51 51 SER H H 9.290 0.000 1 467 51 51 SER HA H 5.016 0.004 1 468 51 51 SER HB2 H 3.947 0.008 1 469 51 51 SER HB3 H 3.947 0.008 1 470 51 51 SER CA C 58.118 0.000 1 471 51 51 SER CB C 64.457 0.000 1 472 51 51 SER N N 115.213 0.000 1 473 52 52 THR H H 7.624 0.003 1 474 52 52 THR HA H 4.692 0.004 1 475 52 52 THR HB H 4.284 0.000 1 476 52 52 THR HG2 H 1.204 0.001 1 477 52 52 THR CA C 59.835 0.000 1 478 52 52 THR CB C 71.872 0.000 1 479 52 52 THR CG2 C 22.007 0.000 1 480 52 52 THR N N 112.156 0.000 1 481 53 53 ASP H H 8.410 0.000 1 482 53 53 ASP HA H 4.970 0.006 1 483 53 53 ASP HB2 H 2.278 0.003 1 484 53 53 ASP HB3 H 2.584 0.004 1 485 53 53 ASP CA C 55.485 0.000 1 486 53 53 ASP CB C 40.722 0.000 1 487 53 53 ASP N N 119.869 0.000 1 488 54 54 ARG H H 9.306 0.000 1 489 54 54 ARG HA H 3.185 0.005 1 490 54 54 ARG HB2 H 2.093 0.005 1 491 54 54 ARG HB3 H 2.093 0.005 1 492 54 54 ARG HG2 H 1.177 0.007 1 493 54 54 ARG HG3 H 0.745 0.007 1 494 54 54 ARG HD2 H 3.092 0.009 1 495 54 54 ARG HD3 H 3.172 0.010 1 496 54 54 ARG HE H 7.389 0.006 1 497 54 54 ARG CA C 57.962 0.000 1 498 54 54 ARG CB C 28.429 0.000 1 499 54 54 ARG CG C 28.402 0.000 1 500 54 54 ARG N N 111.677 0.000 1 501 55 55 CYS H H 7.995 0.003 1 502 55 55 CYS HA H 4.561 0.003 1 503 55 55 CYS HB2 H 3.422 0.003 1 504 55 55 CYS HB3 H 3.866 0.005 1 505 55 55 CYS CA C 57.814 0.000 1 506 55 55 CYS CB C 46.236 0.000 1 507 56 56 ASN H H 8.755 0.001 1 508 56 56 ASN HA H 4.810 0.003 1 509 56 56 ASN HB2 H 2.349 0.004 1 510 56 56 ASN HB3 H 2.867 0.001 1 511 56 56 ASN HD21 H 8.214 0.003 1 512 56 56 ASN HD22 H 7.955 0.003 1 513 56 56 ASN CA C 52.366 0.000 1 514 56 56 ASN CB C 37.837 0.028 1 515 56 56 ASN N N 121.881 0.000 1 516 56 56 ASN ND2 N 114.994 0.006 1 517 57 57 LYS H H 6.874 0.003 1 518 57 57 LYS HA H 3.046 0.004 1 519 57 57 LYS HB2 H 1.535 0.003 1 520 57 57 LYS HB3 H 1.535 0.003 1 521 57 57 LYS HG2 H 0.878 0.003 1 522 57 57 LYS HG3 H 1.184 0.006 1 523 57 57 LYS HE2 H 2.918 0.007 1 524 57 57 LYS HE3 H 2.918 0.007 1 525 57 57 LYS HZ H 7.493 0.000 1 526 57 57 LYS C C 6.768 0.003 1 527 57 57 LYS CA C 59.018 0.000 1 528 57 57 LYS CB C 33.100 0.000 1 529 57 57 LYS CG C 24.397 0.000 1 530 57 57 LYS N N 124.419 0.000 1 stop_ save_