data_25031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of spider toxin Mu-TRTX-Hhn2b ; _BMRB_accession_number 25031 _BMRB_flat_file_name bmr25031.str _Entry_type original _Submission_date 2014-06-19 _Accession_date 2014-06-19 _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 Klint Julie K. . 2 Chin Yanni K.Y. . 3 Mobli Mehdi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 "13C chemical shifts" 140 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-13 original BMRB . stop_ _Original_release_date 2015-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Rational engineering defines a molecular switch that is essential for activity of spider-venom peptides against the analgesics target NaV1.7 ; _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 Klint Julie K. . 2 Chin Yanni K.Y. . 3 King Glenn F. . 4 Mobli Mehdi . . 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 'spider-venom peptides against the analgesics target NaV1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hhn2b $Hhn2b 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_Hhn2b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3691.338 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; AECKGFGKSCVPGKNECCSG YACNSRDKWCKVLL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLU 3 3 CYS 4 4 LYS 5 5 GLY 6 6 PHE 7 7 GLY 8 8 LYS 9 9 SER 10 10 CYS 11 11 VAL 12 12 PRO 13 13 GLY 14 14 LYS 15 15 ASN 16 16 GLU 17 17 CYS 18 18 CYS 19 19 SER 20 20 GLY 21 21 TYR 22 22 ALA 23 23 CYS 24 24 ASN 25 25 SER 26 26 ARG 27 27 ASP 28 28 LYS 29 29 TRP 30 30 CYS 31 31 LYS 32 32 VAL 33 33 LEU 34 34 LEU 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 PDB 1NIX "Three Dimensional Solution Structure Of Hainantoxin-I By 2d 1h-Nmr" 97.06 34 100.00 100.00 8.12e-14 PDB 2MQF "Nmr Structure Of Spider Toxin-trtx-hhn2b" 100.00 34 100.00 100.00 1.80e-14 GB ADB56669 "HNTX-I precursor [Haplopelma hainanum]" 97.06 83 100.00 100.00 1.54e-14 GB ADB56670 "HNTX-I.2 precursor [Haplopelma hainanum]" 97.06 83 100.00 100.00 1.56e-14 GB ADB56671 "HNTX-I.3 precursor [Haplopelma hainanum]" 97.06 83 100.00 100.00 1.54e-14 SP D2Y1X6 "RecName: Full=Mu-theraphotoxin-Hhn2b; Short=Mu-TRTX-Hhn2b; AltName: Full=Hainantoxin-1; AltName: Full=Hainantoxin-I; Short=HnTx" 97.06 83 100.00 100.00 1.54e-14 SP D2Y1X7 "RecName: Full=Mu-theraphotoxin-Hhn2b; Short=Mu-TRTX-Hhn2b; AltName: Full=Hainantoxin-1.2; AltName: Full=Hainantoxin-I.2; Short=" 97.06 83 100.00 100.00 1.56e-14 SP D2Y1X8 "RecName: Full=Mu-theraphotoxin-Hhn2b; Short=Mu-TRTX-Hhn2b; AltName: Full=Hainantoxin-1.3; AltName: Full=Hainantoxin-I.3; Short=" 97.06 83 100.00 100.00 1.54e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hhn2b 'Chinese bird spider' 209901 Eukaryota Metazoa Haplopelma hainanum 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 $Hhn2b 'recombinant technology' . Escherichia coli BL21 pR7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_Hhn2b _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hhn2b 300 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 20 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C-15N_Hhn2b save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_Hhn2b save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_Hhn2b save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N_Hhn2b save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C-15N_Hhn2b save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C-15N_Hhn2b save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C-15N_Hhn2b save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C-15N_Hhn2b save_ save_4D_HCC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH' _Sample_label $13C-15N_Hhn2b 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' 20 . mM pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 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_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $13C-15N_Hhn2b stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Hhn2b _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 4.112 0.001 1 2 1 1 ALA HB H 1.532 0.010 0 3 1 1 ALA C C 173.648 0.010 1 4 1 1 ALA CA C 51.890 0.010 1 5 1 1 ALA CB C 19.475 0.010 1 6 2 2 GLU H H 8.721 0.001 1 7 2 2 GLU HA H 4.437 0.003 1 8 2 2 GLU HB2 H 2.086 0.009 2 9 2 2 GLU HB3 H 1.946 0.005 2 10 2 2 GLU HG2 H 2.333 0.010 2 11 2 2 GLU HG3 H 2.333 0.010 2 12 2 2 GLU C C 175.937 0.010 1 13 2 2 GLU CA C 56.215 0.010 1 14 2 2 GLU CB C 30.366 0.010 1 15 2 2 GLU CG C 36.014 0.010 1 16 2 2 GLU N N 120.689 0.013 1 17 3 3 CYS H H 8.456 0.005 1 18 3 3 CYS HA H 4.845 0.004 1 19 3 3 CYS HB2 H 3.002 0.004 2 20 3 3 CYS HB3 H 3.248 0.001 2 21 3 3 CYS C C 173.325 0.010 1 22 3 3 CYS CA C 54.752 0.010 1 23 3 3 CYS CB C 42.565 0.010 1 24 3 3 CYS N N 119.197 0.010 1 25 4 4 LYS H H 8.758 0.002 1 26 4 4 LYS HA H 4.301 0.005 1 27 4 4 LYS HB2 H 1.746 0.010 2 28 4 4 LYS HB3 H 1.676 0.010 2 29 4 4 LYS HG2 H 1.525 0.008 2 30 4 4 LYS HG3 H 1.329 0.006 2 31 4 4 LYS HD2 H 1.756 0.010 2 32 4 4 LYS HD3 H 1.419 0.010 2 33 4 4 LYS HE2 H 2.959 0.005 2 34 4 4 LYS HE3 H 2.959 0.005 2 35 4 4 LYS C C 174.484 0.010 1 36 4 4 LYS CA C 56.248 0.010 1 37 4 4 LYS CB C 34.919 0.010 1 38 4 4 LYS CG C 25.478 0.010 1 39 4 4 LYS CD C 29.336 0.010 1 40 4 4 LYS CE C 42.544 0.002 1 41 4 4 LYS N N 120.911 0.010 1 42 5 5 GLY H H 8.059 0.002 1 43 5 5 GLY HA2 H 3.709 0.004 2 44 5 5 GLY HA3 H 3.444 0.004 2 45 5 5 GLY C C 171.740 0.010 1 46 5 5 GLY CA C 42.566 0.010 1 47 5 5 GLY N N 110.047 0.010 1 48 6 6 PHE H H 7.630 0.002 1 49 6 6 PHE HA H 3.676 0.004 1 50 6 6 PHE HB2 H 3.027 0.011 2 51 6 6 PHE HB3 H 2.678 0.007 2 52 6 6 PHE HD1 H 7.268 0.004 3 53 6 6 PHE HD2 H 7.268 0.004 3 54 6 6 PHE HE1 H 7.596 0.006 3 55 6 6 PHE HE2 H 7.596 0.006 3 56 6 6 PHE HZ H 7.499 0.002 1 57 6 6 PHE C C 177.919 0.010 1 58 6 6 PHE CA C 59.138 0.010 1 59 6 6 PHE CB C 39.088 0.010 1 60 6 6 PHE CD1 C 131.994 0.010 1 61 6 6 PHE CD2 C 131.994 0.010 1 62 6 6 PHE CE1 C 131.619 0.005 1 63 6 6 PHE CE2 C 131.619 0.005 1 64 6 6 PHE CZ C 130.220 0.010 1 65 6 6 PHE N N 116.039 0.010 1 66 7 7 GLY H H 8.647 0.004 1 67 7 7 GLY HA2 H 3.490 0.004 2 68 7 7 GLY HA3 H 2.933 0.004 2 69 7 7 GLY C C 173.610 0.010 1 70 7 7 GLY CA C 45.062 0.010 1 71 7 7 GLY N N 114.257 0.010 1 72 8 8 LYS H H 7.479 0.003 1 73 8 8 LYS HA H 4.330 0.001 1 74 8 8 LYS HB2 H 1.932 0.007 2 75 8 8 LYS HB3 H 1.733 0.006 2 76 8 8 LYS HG2 H 1.151 0.010 2 77 8 8 LYS HG3 H 1.405 0.007 2 78 8 8 LYS HD2 H 1.562 0.001 2 79 8 8 LYS HD3 H 1.562 0.001 2 80 8 8 LYS HE2 H 2.972 0.008 2 81 8 8 LYS HE3 H 2.922 0.010 2 82 8 8 LYS C C 176.303 0.010 1 83 8 8 LYS CA C 54.297 0.010 1 84 8 8 LYS CB C 32.906 0.010 1 85 8 8 LYS CG C 24.290 0.010 1 86 8 8 LYS CD C 27.837 0.010 1 87 8 8 LYS CE C 42.547 0.010 1 88 8 8 LYS N N 119.797 0.010 1 89 9 9 SER H H 8.481 0.002 1 90 9 9 SER HA H 4.831 0.009 1 91 9 9 SER HB2 H 3.926 0.004 2 92 9 9 SER HB3 H 3.926 0.004 2 93 9 9 SER C C 172.848 0.010 1 94 9 9 SER CA C 59.232 0.010 1 95 9 9 SER CB C 63.615 0.010 1 96 9 9 SER N N 117.076 0.010 1 97 10 10 CYS H H 8.221 0.003 1 98 10 10 CYS HA H 4.995 0.003 1 99 10 10 CYS HB2 H 3.172 0.004 2 100 10 10 CYS HB3 H 3.002 0.005 2 101 10 10 CYS C C 172.492 0.010 1 102 10 10 CYS CA C 53.233 0.010 1 103 10 10 CYS CB C 47.364 0.010 1 104 10 10 CYS N N 118.984 0.010 1 105 11 11 VAL H H 8.825 0.001 1 106 11 11 VAL HA H 4.336 0.003 1 107 11 11 VAL HB H 1.798 0.001 1 108 11 11 VAL HG1 H 0.889 0.010 0 109 11 11 VAL HG2 H 0.948 0.010 0 110 11 11 VAL CA C 59.551 0.002 1 111 11 11 VAL CB C 32.890 0.010 1 112 11 11 VAL CG1 C 20.814 0.010 2 113 11 11 VAL CG2 C 21.278 0.013 2 114 11 11 VAL N N 123.107 0.010 1 115 12 12 PRO HA H 3.972 0.003 1 116 12 12 PRO HB2 H 2.197 0.010 2 117 12 12 PRO HB3 H 1.923 0.008 2 118 12 12 PRO HG2 H 2.111 0.007 2 119 12 12 PRO HG3 H 1.707 0.005 2 120 12 12 PRO HD2 H 3.763 0.004 2 121 12 12 PRO HD3 H 4.118 0.007 2 122 12 12 PRO C C 176.781 0.010 1 123 12 12 PRO CA C 64.377 0.010 1 124 12 12 PRO CB C 31.902 0.010 1 125 12 12 PRO CG C 28.333 0.010 1 126 12 12 PRO CD C 51.378 0.010 1 127 13 13 GLY H H 8.816 0.003 1 128 13 13 GLY HA2 H 4.299 0.005 2 129 13 13 GLY HA3 H 3.774 0.005 2 130 13 13 GLY C C 174.880 0.010 1 131 13 13 GLY CA C 45.487 0.010 1 132 13 13 GLY N N 111.773 0.010 1 133 14 14 LYS H H 7.573 0.001 1 134 14 14 LYS HA H 4.493 0.003 1 135 14 14 LYS HB2 H 1.809 0.002 2 136 14 14 LYS HB3 H 2.008 0.001 2 137 14 14 LYS HG2 H 1.421 0.003 2 138 14 14 LYS HG3 H 1.277 0.002 2 139 14 14 LYS HD2 H 1.574 0.004 2 140 14 14 LYS HD3 H 1.603 0.010 2 141 14 14 LYS HE2 H 2.974 0.010 2 142 14 14 LYS HE3 H 2.927 0.002 2 143 14 14 LYS C C 175.714 0.010 1 144 14 14 LYS CA C 55.255 0.010 1 145 14 14 LYS CB C 32.898 0.010 1 146 14 14 LYS CG C 25.299 0.010 1 147 14 14 LYS CD C 28.319 0.010 1 148 14 14 LYS CE C 42.045 0.014 1 149 14 14 LYS N N 117.866 0.002 1 150 15 15 ASN H H 8.484 0.002 1 151 15 15 ASN HA H 4.682 0.002 1 152 15 15 ASN HB2 H 3.048 0.004 2 153 15 15 ASN HB3 H 2.713 0.003 2 154 15 15 ASN HD21 H 7.604 0.003 2 155 15 15 ASN HD22 H 6.890 0.004 2 156 15 15 ASN C C 175.358 0.010 1 157 15 15 ASN CA C 53.760 0.010 1 158 15 15 ASN CB C 37.482 0.010 1 159 15 15 ASN N N 118.578 0.010 1 160 15 15 ASN ND2 N 113.264 0.004 1 161 16 16 GLU H H 8.881 0.002 1 162 16 16 GLU HA H 4.275 0.001 1 163 16 16 GLU HB2 H 2.005 0.001 2 164 16 16 GLU HB3 H 2.076 0.007 2 165 16 16 GLU HG2 H 2.213 0.004 2 166 16 16 GLU HG3 H 2.147 0.010 2 167 16 16 GLU C C 178.246 0.010 1 168 16 16 GLU CA C 57.736 0.010 1 169 16 16 GLU CB C 32.688 0.105 1 170 16 16 GLU CG C 37.482 0.010 1 171 16 16 GLU N N 115.226 0.010 1 172 17 17 CYS H H 8.257 0.001 1 173 17 17 CYS HA H 5.245 0.005 1 174 17 17 CYS HB2 H 2.791 0.008 2 175 17 17 CYS HB3 H 3.082 0.006 2 176 17 17 CYS C C 175.815 0.010 1 177 17 17 CYS CA C 55.489 0.010 1 178 17 17 CYS CB C 40.003 0.010 1 179 17 17 CYS N N 116.953 0.010 1 180 18 18 CYS H H 9.343 0.003 1 181 18 18 CYS HA H 4.592 0.009 1 182 18 18 CYS HB2 H 2.527 0.007 2 183 18 18 CYS HB3 H 3.558 0.003 2 184 18 18 CYS C C 172.726 0.010 1 185 18 18 CYS CA C 54.300 0.010 1 186 18 18 CYS CB C 41.500 0.010 1 187 18 18 CYS N N 121.625 0.010 1 188 19 19 SER H H 8.492 0.002 1 189 19 19 SER HA H 4.301 0.005 1 190 19 19 SER HB2 H 3.893 0.001 2 191 19 19 SER HB3 H 3.868 0.012 2 192 19 19 SER C C 175.124 0.010 1 193 19 19 SER CA C 60.445 0.001 1 194 19 19 SER CB C 63.107 0.010 1 195 19 19 SER N N 114.312 0.010 1 196 20 20 GLY H H 8.860 0.001 1 197 20 20 GLY HA2 H 3.488 0.007 2 198 20 20 GLY HA3 H 4.121 0.001 2 199 20 20 GLY C C 173.427 0.010 1 200 20 20 GLY CA C 44.661 0.010 1 201 20 20 GLY N N 113.641 0.010 1 202 21 21 TYR H H 8.293 0.003 1 203 21 21 TYR HA H 5.285 0.003 1 204 21 21 TYR HB2 H 2.812 0.003 2 205 21 21 TYR HB3 H 3.150 0.006 2 206 21 21 TYR HD1 H 6.826 0.004 3 207 21 21 TYR HD2 H 6.826 0.004 3 208 21 21 TYR HE1 H 6.823 0.003 3 209 21 21 TYR HE2 H 6.823 0.003 3 210 21 21 TYR C C 173.996 0.010 1 211 21 21 TYR CA C 56.508 0.011 1 212 21 21 TYR CB C 41.300 0.010 1 213 21 21 TYR CD1 C 132.701 0.010 1 214 21 21 TYR CD2 C 132.701 0.010 1 215 21 21 TYR CE1 C 118.151 0.010 1 216 21 21 TYR CE2 C 118.151 0.010 1 217 21 21 TYR N N 118.883 0.010 1 218 22 22 ALA H H 9.361 0.005 1 219 22 22 ALA HA H 4.646 0.004 1 220 22 22 ALA HB H 1.389 0.002 0 221 22 22 ALA C C 176.130 0.010 1 222 22 22 ALA CA C 51.173 0.010 1 223 22 22 ALA CB C 23.152 0.010 1 224 22 22 ALA N N 121.132 0.006 1 225 23 23 CYS H H 8.884 0.002 1 226 23 23 CYS HA H 4.592 0.009 1 227 23 23 CYS HB2 H 3.041 0.004 2 228 23 23 CYS HB3 H 3.100 0.006 2 229 23 23 CYS C C 173.813 0.010 1 230 23 23 CYS CA C 55.570 0.010 1 231 23 23 CYS CB C 42.520 0.010 1 232 23 23 CYS N N 122.744 0.007 1 233 24 24 ASN H H 8.107 0.009 1 234 24 24 ASN HA H 4.586 0.008 1 235 24 24 ASN HB2 H 2.804 0.004 2 236 24 24 ASN HB3 H 2.509 0.008 2 237 24 24 ASN HD21 H 7.900 0.003 2 238 24 24 ASN HD22 H 7.248 0.009 2 239 24 24 ASN C C 175.996 0.010 1 240 24 24 ASN CA C 54.300 0.010 1 241 24 24 ASN CB C 41.016 0.010 1 242 24 24 ASN N N 128.430 0.010 1 243 24 24 ASN ND2 N 114.890 0.008 1 244 25 25 SER H H 8.988 0.010 1 245 25 25 SER HA H 3.906 0.002 1 246 25 25 SER HB2 H 3.921 0.010 2 247 25 25 SER HB3 H 3.870 0.004 2 248 25 25 SER C C 174.189 0.010 1 249 25 25 SER CA C 61.825 0.010 1 250 25 25 SER CB C 63.107 0.010 1 251 25 25 SER N N 121.130 0.010 1 252 26 26 ARG H H 7.848 0.005 1 253 26 26 ARG HA H 4.220 0.003 1 254 26 26 ARG HB2 H 1.812 0.010 2 255 26 26 ARG HB3 H 1.770 0.010 2 256 26 26 ARG HG2 H 1.642 0.006 2 257 26 26 ARG HG3 H 1.491 0.001 2 258 26 26 ARG HD2 H 3.184 0.010 2 259 26 26 ARG HD3 H 3.150 0.010 2 260 26 26 ARG HE H 7.220 0.002 1 261 26 26 ARG C C 177.309 0.010 1 262 26 26 ARG CA C 58.036 0.010 1 263 26 26 ARG CB C 30.378 0.027 1 264 26 26 ARG CG C 26.833 0.010 1 265 26 26 ARG CD C 43.048 0.010 1 266 26 26 ARG N N 120.406 0.010 1 267 26 26 ARG NE N 85.012 0.009 1 268 27 27 ASP H H 8.175 0.001 1 269 27 27 ASP HA H 4.435 0.009 1 270 27 27 ASP HB2 H 1.855 0.003 2 271 27 27 ASP HB3 H 1.751 0.002 2 272 27 27 ASP CA C 55.489 0.010 1 273 27 27 ASP CB C 41.008 0.036 1 274 27 27 ASP N N 117.359 0.010 1 275 28 28 LYS H H 8.190 0.001 1 276 28 28 LYS HA H 3.879 0.008 1 277 28 28 LYS HB2 H 2.068 0.003 2 278 28 28 LYS HB3 H 2.295 0.006 2 279 28 28 LYS HG2 H 1.173 0.008 2 280 28 28 LYS HG3 H 1.215 0.010 2 281 28 28 LYS HD2 H 1.757 0.001 2 282 28 28 LYS HD3 H 1.657 0.010 2 283 28 28 LYS HE2 H 3.022 0.006 2 284 28 28 LYS HE3 H 3.022 0.006 2 285 28 28 LYS C C 175.754 0.010 1 286 28 28 LYS CA C 57.775 0.010 1 287 28 28 LYS CB C 28.437 0.022 1 288 28 28 LYS CG C 25.272 0.010 1 289 28 28 LYS CD C 29.632 0.059 1 290 28 28 LYS CE C 42.539 0.010 1 291 28 28 LYS N N 113.544 0.002 1 292 29 29 TRP HA H 5.359 0.005 1 293 29 29 TRP HB2 H 2.543 0.007 2 294 29 29 TRP HB3 H 3.021 0.003 2 295 29 29 TRP HD1 H 6.958 0.006 1 296 29 29 TRP HE1 H 10.182 0.006 1 297 29 29 TRP HE3 H 7.194 0.010 1 298 29 29 TRP HZ2 H 7.429 0.010 1 299 29 29 TRP HZ3 H 6.868 0.008 1 300 29 29 TRP HH2 H 7.213 0.004 1 301 29 29 TRP C C 176.750 0.010 1 302 29 29 TRP CA C 56.269 0.010 1 303 29 29 TRP CB C 31.156 0.010 1 304 29 29 TRP CD1 C 128.693 0.010 1 305 29 29 TRP CE3 C 121.514 0.107 1 306 29 29 TRP CZ2 C 114.355 0.015 1 307 29 29 TRP CZ3 C 121.905 0.010 1 308 29 29 TRP CH2 C 124.180 0.010 1 309 29 29 TRP NE1 N 129.286 0.010 1 310 30 30 CYS H H 8.369 0.005 1 311 30 30 CYS HA H 4.819 0.002 1 312 30 30 CYS HB2 H 3.181 0.001 2 313 30 30 CYS HB3 H 2.521 0.004 2 314 30 30 CYS C C 173.813 0.010 1 315 30 30 CYS CA C 55.631 0.010 1 316 30 30 CYS CB C 40.015 0.002 1 317 30 30 CYS N N 117.766 0.010 1 318 31 31 LYS H H 8.932 0.001 1 319 31 31 LYS HA H 5.007 0.004 1 320 31 31 LYS HB2 H 1.930 0.002 2 321 31 31 LYS HB3 H 1.648 0.005 2 322 31 31 LYS HG2 H 1.069 0.006 2 323 31 31 LYS HG3 H 1.243 0.004 2 324 31 31 LYS HD2 H 1.474 0.010 2 325 31 31 LYS HD3 H 1.401 0.009 2 326 31 31 LYS HE2 H 2.522 0.010 2 327 31 31 LYS HE3 H 2.453 0.012 2 328 31 31 LYS C C 176.191 0.010 1 329 31 31 LYS CA C 55.254 0.004 1 330 31 31 LYS CB C 35.945 0.010 1 331 31 31 LYS CG C 24.869 0.010 1 332 31 31 LYS CD C 29.418 0.010 1 333 31 31 LYS CE C 41.522 0.031 1 334 31 31 LYS N N 126.094 0.010 1 335 32 32 VAL H H 8.627 0.005 1 336 32 32 VAL HA H 3.846 0.003 1 337 32 32 VAL HB H 2.039 0.003 1 338 32 32 VAL HG1 H 0.913 0.001 0 339 32 32 VAL HG2 H 1.046 0.006 0 340 32 32 VAL C C 176.141 0.010 1 341 32 32 VAL CA C 64.374 0.010 1 342 32 32 VAL CB C 32.388 0.010 1 343 32 32 VAL CG1 C 20.956 0.010 2 344 32 32 VAL CG2 C 22.479 0.010 2 345 32 32 VAL N N 121.930 0.010 1 346 33 33 LEU H H 8.018 0.003 1 347 33 33 LEU HA H 4.257 0.004 1 348 33 33 LEU HB2 H 1.254 0.001 2 349 33 33 LEU HB3 H 1.495 0.004 2 350 33 33 LEU HG H 1.429 0.005 1 351 33 33 LEU HD1 H 0.836 0.005 0 352 33 33 LEU HD2 H 0.832 0.010 0 353 33 33 LEU C C 175.175 0.010 1 354 33 33 LEU CA C 55.751 0.016 1 355 33 33 LEU CB C 42.599 0.004 1 356 33 33 LEU CG C 27.024 0.010 1 357 33 33 LEU CD1 C 24.810 0.010 2 358 33 33 LEU CD2 C 24.504 0.010 2 359 33 33 LEU N N 129.059 0.010 1 360 34 34 LEU H H 7.763 0.001 1 361 34 34 LEU HA H 4.186 0.004 1 362 34 34 LEU HB2 H 1.549 0.007 2 363 34 34 LEU HB3 H 1.549 0.007 2 364 34 34 LEU HG H 1.578 0.010 1 365 34 34 LEU HD1 H 0.844 0.010 0 366 34 34 LEU HD2 H 0.890 0.003 0 367 34 34 LEU CA C 56.543 0.016 1 368 34 34 LEU CB C 43.587 0.010 1 369 34 34 LEU CG C 26.796 0.010 1 370 34 34 LEU CD1 C 23.709 0.010 2 371 34 34 LEU CD2 C 25.456 0.010 2 372 34 34 LEU N N 130.963 0.010 1 stop_ save_