data_18945 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; k-Ssm1a ; _BMRB_accession_number 18945 _BMRB_flat_file_name bmr18945.str _Entry_type original _Submission_date 2013-01-09 _Accession_date 2013-01-09 _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 King Glenn F. . 2 Undheim Eivind 'A B' . 3 Mobli Mehdi . . 4 Yang Shilong . . 5 Rong Mingqiang . . 6 Lai Ren . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 311 "13C chemical shifts" 209 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-13 original author . stop_ _Original_release_date 2014-01-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR study of k-Ssm1a' _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 Undheim Eivind A. . 2 Yang Shilong . . 3 Mobli Mehdi . . 4 Rong Mingqiang . . 5 Lai Ren . . 6 King Glenn F. . 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 k-Ssm1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label k-Ssm1a $k-Ssm1a 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_k-Ssm1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common k-Ssm1a _Molecular_mass 6214.842 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; TDDESSNKCAKTKRRENVCR VCGNRSGNDEYYSECCESDY RYHRCLDLLRNF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 ASP 3 3 ASP 4 4 GLU 5 5 SER 6 6 SER 7 7 ASN 8 8 LYS 9 9 CYS 10 10 ALA 11 11 LYS 12 12 THR 13 13 LYS 14 14 ARG 15 15 ARG 16 16 GLU 17 17 ASN 18 18 VAL 19 19 CYS 20 20 ARG 21 21 VAL 22 22 CYS 23 23 GLY 24 24 ASN 25 25 ARG 26 26 SER 27 27 GLY 28 28 ASN 29 29 ASP 30 30 GLU 31 31 TYR 32 32 TYR 33 33 SER 34 34 GLU 35 35 CYS 36 36 CYS 37 37 GLU 38 38 SER 39 39 ASP 40 40 TYR 41 41 ARG 42 42 TYR 43 43 HIS 44 44 ARG 45 45 CYS 46 46 LEU 47 47 ASP 48 48 LEU 49 49 LEU 50 50 ARG 51 51 ASN 52 52 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 2M35 "Nmr Study Of K-ssm1a" 100.00 52 100.00 100.00 1.17e-27 GB AFM55003 "kappa-SLPTX-Ssm1a neurotoxin precursor [Scolopendra mutilans]" 98.08 74 98.04 98.04 6.01e-27 SP I6RU32 "RecName: Full=Kappa-scoloptoxin-Ssm1a; Short=Kappa-SLPTX-Ssm1a; Flags: Precursor [Scolopendra mutilans]" 98.08 74 98.04 98.04 6.01e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $k-Ssm1a Centipedes 55038 Eukaryota Metazoa Scolopendra subspinipes 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 $k-Ssm1a 'recombinant technology' . Escherichia coli BL21 pLIC 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 'ammonium acetate' 20 mM 'natural abundance' $k-Ssm1a 400 uM '[U-13C; U-15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name 'Rowland NMR Toolkit' _Version 3.0 loop_ _Vendor _Address _Electronic_address 'University of Connecticut' . . stop_ loop_ _Task processing stop_ _Details 'J. C. Hoch, A. S. Stern' 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 $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 'Chemical shift reference to water and then indirectly to heteronuclei' 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 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_ _Experiment_label '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 k-Ssm1a _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 THR HA H 3.901 0.01 1 2 1 1 THR HB H 4.193 0.01 1 3 1 1 THR HG2 H 1.306 0.01 1 4 1 1 THR C C 170.872 0.2 1 5 1 1 THR CA C 61.406 0.2 1 6 1 1 THR CB C 68.906 0.2 1 7 1 1 THR CG2 C 21.610 0.2 1 8 2 2 ASP H H 8.903 0.01 1 9 2 2 ASP HA H 4.688 0.01 1 10 2 2 ASP HB2 H 2.771 0.01 1 11 2 2 ASP HB3 H 2.645 0.01 1 12 2 2 ASP C C 175.488 0.2 1 13 2 2 ASP CA C 54.444 0.2 1 14 2 2 ASP CB C 40.903 0.2 1 15 2 2 ASP N N 124.337 0.2 1 16 3 3 ASP H H 8.462 0.01 1 17 3 3 ASP HA H 4.596 0.01 1 18 3 3 ASP HB2 H 2.730 0.01 1 19 3 3 ASP HB3 H 2.663 0.01 1 20 3 3 ASP C C 176.603 0.2 1 21 3 3 ASP CA C 54.294 0.2 1 22 3 3 ASP CB C 40.978 0.2 1 23 3 3 ASP N N 120.978 0.2 1 24 4 4 GLU H H 8.484 0.01 1 25 4 4 GLU HA H 4.328 0.01 1 26 4 4 GLU HB2 H 2.154 0.01 1 27 4 4 GLU HB3 H 1.998 0.01 1 28 4 4 GLU HG2 H 2.365 0.01 1 29 4 4 GLU HG3 H 2.312 0.01 1 30 4 4 GLU C C 176.913 0.2 1 31 4 4 GLU CA C 57.077 0.2 1 32 4 4 GLU CB C 29.544 0.2 1 33 4 4 GLU CG C 35.222 0.2 1 34 4 4 GLU N N 121.639 0.2 1 35 5 5 SER H H 8.319 0.01 1 36 5 5 SER HA H 4.448 0.01 1 37 5 5 SER HB2 H 3.913 0.01 1 38 5 5 SER HB3 H 3.840 0.01 1 39 5 5 SER C C 174.810 0.2 1 40 5 5 SER CA C 59.033 0.2 1 41 5 5 SER CB C 63.622 0.2 1 42 5 5 SER N N 115.695 0.2 1 43 6 6 SER H H 8.136 0.01 1 44 6 6 SER HA H 4.372 0.01 1 45 6 6 SER HB2 H 3.892 0.01 1 46 6 6 SER HB3 H 3.856 0.01 1 47 6 6 SER C C 173.992 0.2 1 48 6 6 SER CA C 58.807 0.2 1 49 6 6 SER CB C 63.922 0.2 1 50 6 6 SER N N 117.032 0.2 1 51 7 7 ASN H H 8.170 0.01 1 52 7 7 ASN HA H 4.467 0.01 1 53 7 7 ASN HB2 H 3.011 0.01 1 54 7 7 ASN HB3 H 2.806 0.01 1 55 7 7 ASN HD21 H 7.664 0.01 1 56 7 7 ASN HD22 H 7.187 0.01 1 57 7 7 ASN C C 176.561 0.2 1 58 7 7 ASN CA C 52.939 0.2 1 59 7 7 ASN CB C 37.593 0.2 1 60 7 7 ASN N N 118.805 0.2 1 61 7 7 ASN ND2 N 111.797 0.2 1 62 8 8 LYS H H 8.623 0.01 1 63 8 8 LYS HA H 4.028 0.01 1 64 8 8 LYS HB2 H 1.813 0.01 1 65 8 8 LYS HB3 H 1.736 0.01 1 66 8 8 LYS HG2 H 1.548 0.01 1 67 8 8 LYS HG3 H 1.514 0.01 1 68 8 8 LYS HD2 H 1.675 0.01 1 69 8 8 LYS HD3 H 1.572 0.01 1 70 8 8 LYS HE2 H 3.051 0.01 1 71 8 8 LYS HE3 H 3.009 0.01 1 72 8 8 LYS C C 179.567 0.2 1 73 8 8 LYS CA C 58.732 0.2 1 74 8 8 LYS CB C 30.973 0.2 1 75 8 8 LYS CG C 26.139 0.2 1 76 8 8 LYS CD C 28.594 0.2 1 77 8 8 LYS CE C 42.248 0.2 1 78 8 8 LYS N N 124.981 0.2 1 79 9 9 CYS H H 8.215 0.01 1 80 9 9 CYS HA H 3.778 0.01 1 81 9 9 CYS HB2 H 4.214 0.01 1 82 9 9 CYS HB3 H 3.202 0.01 1 83 9 9 CYS C C 174.175 0.2 1 84 9 9 CYS CA C 58.594 0.2 1 85 9 9 CYS CB C 43.099 0.2 1 86 9 9 CYS N N 119.344 0.2 1 87 10 10 ALA H H 6.915 0.01 1 88 10 10 ALA HA H 4.074 0.01 1 89 10 10 ALA HB H 1.374 0.01 1 90 10 10 ALA C C 178.508 0.2 1 91 10 10 ALA CA C 53.616 0.2 1 92 10 10 ALA CB C 18.561 0.2 1 93 10 10 ALA N N 118.449 0.2 1 94 11 11 LYS H H 7.174 0.01 1 95 11 11 LYS HA H 4.300 0.01 1 96 11 11 LYS HB2 H 1.957 0.01 1 97 11 11 LYS HB3 H 1.787 0.01 1 98 11 11 LYS HG2 H 1.501 0.01 1 99 11 11 LYS HG3 H 1.408 0.01 1 100 11 11 LYS HD2 H 1.659 0.01 1 101 11 11 LYS HD3 H 1.626 0.01 1 102 11 11 LYS HE2 H 2.973 0.01 1 103 11 11 LYS HE3 H 2.957 0.01 1 104 11 11 LYS C C 176.956 0.2 1 105 11 11 LYS CA C 56.701 0.2 1 106 11 11 LYS CB C 33.757 0.2 1 107 11 11 LYS CG C 24.844 0.2 1 108 11 11 LYS CD C 28.594 0.2 1 109 11 11 LYS CE C 42.251 0.2 1 110 11 11 LYS N N 113.360 0.2 1 111 12 12 THR H H 6.982 0.01 1 112 12 12 THR HA H 4.614 0.01 1 113 12 12 THR HB H 4.146 0.01 1 114 12 12 THR HG2 H 1.256 0.01 1 115 12 12 THR C C 173.639 0.2 1 116 12 12 THR CA C 60.462 0.2 1 117 12 12 THR CB C 70.768 0.2 1 118 12 12 THR CG2 C 22.032 0.2 1 119 12 12 THR N N 111.322 0.2 1 120 13 13 LYS H H 8.756 0.01 1 121 13 13 LYS HA H 4.163 0.01 1 122 13 13 LYS HB2 H 1.844 0.01 1 123 13 13 LYS HB3 H 1.813 0.01 1 124 13 13 LYS HG2 H 1.553 0.01 1 125 13 13 LYS HG3 H 1.484 0.01 1 126 13 13 LYS HD2 H 1.714 0.01 1 127 13 13 LYS HD3 H 1.714 0.01 1 128 13 13 LYS HE2 H 3.008 0.01 1 129 13 13 LYS HE3 H 2.985 0.01 1 130 13 13 LYS C C 178.523 0.2 1 131 13 13 LYS CA C 58.882 0.2 1 132 13 13 LYS CB C 31.951 0.2 1 133 13 13 LYS CG C 24.906 0.2 1 134 13 13 LYS CD C 28.594 0.2 1 135 13 13 LYS CE C 42.253 0.2 1 136 13 13 LYS N N 128.025 0.2 1 137 14 14 ARG H H 8.625 0.01 1 138 14 14 ARG HA H 4.132 0.01 1 139 14 14 ARG HB2 H 1.931 0.01 1 140 14 14 ARG HB3 H 1.712 0.01 1 141 14 14 ARG HG2 H 1.743 0.01 1 142 14 14 ARG HG3 H 1.722 0.01 1 143 14 14 ARG HD2 H 3.275 0.01 1 144 14 14 ARG HD3 H 3.166 0.01 1 145 14 14 ARG HE H 7.211 0.01 1 146 14 14 ARG C C 177.365 0.2 1 147 14 14 ARG CA C 59.350 0.2 1 148 14 14 ARG CB C 30.146 0.2 1 149 14 14 ARG CG C 27.037 0.2 1 150 14 14 ARG CD C 43.191 0.2 1 151 14 14 ARG N N 117.950 0.2 1 152 14 14 ARG NE N 84.609 0.2 1 153 15 15 ARG H H 7.003 0.01 1 154 15 15 ARG HA H 3.871 0.01 1 155 15 15 ARG HB2 H 1.937 0.01 1 156 15 15 ARG HB3 H 1.446 0.01 1 157 15 15 ARG HG2 H 1.266 0.01 1 158 15 15 ARG HG3 H 1.201 0.01 1 159 15 15 ARG HD2 H 2.475 0.01 1 160 15 15 ARG HD3 H 2.122 0.01 1 161 15 15 ARG HE H 5.851 0.01 1 162 15 15 ARG C C 176.532 0.2 1 163 15 15 ARG CA C 58.581 0.2 1 164 15 15 ARG CB C 30.296 0.2 1 165 15 15 ARG CG C 27.700 0.2 1 166 15 15 ARG CD C 43.649 0.2 1 167 15 15 ARG N N 118.290 0.2 1 168 15 15 ARG NE N 83.672 0.2 1 169 16 16 GLU H H 7.364 0.01 1 170 16 16 GLU HA H 4.592 0.01 1 171 16 16 GLU HB2 H 2.479 0.01 1 172 16 16 GLU HB3 H 2.065 0.01 1 173 16 16 GLU HG2 H 2.475 0.01 1 174 16 16 GLU HG3 H 2.235 0.01 1 175 16 16 GLU C C 177.662 0.2 1 176 16 16 GLU CA C 59.531 0.2 1 177 16 16 GLU CB C 28.641 0.2 1 178 16 16 GLU CG C 34.757 0.2 1 179 16 16 GLU N N 118.534 0.2 1 180 17 17 ASN H H 8.300 0.01 1 181 17 17 ASN HA H 4.511 0.01 1 182 17 17 ASN HB2 H 2.972 0.01 1 183 17 17 ASN HB3 H 2.889 0.01 1 184 17 17 ASN HD21 H 6.953 0.01 1 185 17 17 ASN HD22 H 7.584 0.01 1 186 17 17 ASN C C 178.029 0.2 1 187 17 17 ASN CA C 56.776 0.2 1 188 17 17 ASN CB C 38.797 0.2 1 189 17 17 ASN N N 115.380 0.2 1 190 17 17 ASN ND2 N 111.562 0.2 1 191 18 18 VAL H H 8.386 0.01 1 192 18 18 VAL HA H 3.531 0.01 1 193 18 18 VAL HB H 2.293 0.01 1 194 18 18 VAL HG1 H 0.873 0.01 1 195 18 18 VAL HG2 H 1.176 0.01 1 196 18 18 VAL C C 178.099 0.2 1 197 18 18 VAL CA C 66.480 0.2 1 198 18 18 VAL CB C 32.252 0.2 1 199 18 18 VAL CG1 C 22.986 0.2 1 200 18 18 VAL CG2 C 20.685 0.2 1 201 18 18 VAL N N 119.241 0.2 1 202 19 19 CYS H H 8.867 0.01 1 203 19 19 CYS HA H 4.817 0.01 1 204 19 19 CYS HB2 H 3.352 0.01 1 205 19 19 CYS HB3 H 3.016 0.01 1 206 19 19 CYS C C 177.958 0.2 1 207 19 19 CYS CA C 55.347 0.2 1 208 19 19 CYS CB C 33.982 0.2 1 209 19 19 CYS N N 117.203 0.2 1 210 20 20 ARG H H 9.183 0.01 1 211 20 20 ARG HA H 4.118 0.01 1 212 20 20 ARG HB2 H 2.178 0.01 1 213 20 20 ARG HB3 H 1.989 0.01 1 214 20 20 ARG HG2 H 1.763 0.01 1 215 20 20 ARG HG3 H 1.583 0.01 1 216 20 20 ARG HD2 H 2.899 0.01 1 217 20 20 ARG HD3 H 2.899 0.01 1 218 20 20 ARG HE H 7.070 0.01 1 219 20 20 ARG C C 179.440 0.2 1 220 20 20 ARG CA C 59.033 0.2 1 221 20 20 ARG CB C 29.920 0.2 1 222 20 20 ARG CG C 26.250 0.2 1 223 20 20 ARG CD C 42.616 0.2 1 224 20 20 ARG N N 123.990 0.2 1 225 20 20 ARG NE N 84.543 0.2 1 226 21 21 VAL H H 8.133 0.01 1 227 21 21 VAL HA H 3.798 0.01 1 228 21 21 VAL HB H 2.132 0.01 1 229 21 21 VAL HG1 H 0.971 0.01 1 230 21 21 VAL HG2 H 1.121 0.01 1 231 21 21 VAL C C 178.113 0.2 1 232 21 21 VAL CA C 66.485 0.2 1 233 21 21 VAL CB C 31.349 0.2 1 234 21 21 VAL CG1 C 22.772 0.2 1 235 21 21 VAL CG2 C 22.071 0.2 1 236 21 21 VAL N N 120.554 0.2 1 237 22 22 CYS H H 9.123 0.01 1 238 22 22 CYS HA H 3.895 0.01 1 239 22 22 CYS HB2 H 3.540 0.01 1 240 22 22 CYS HB3 H 3.518 0.01 1 241 22 22 CYS C C 178.226 0.2 1 242 22 22 CYS CA C 58.807 0.2 1 243 22 22 CYS CB C 39.775 0.2 1 244 22 22 CYS N N 119.515 0.2 1 245 23 23 GLY H H 8.693 0.01 1 246 23 23 GLY HA2 H 4.094 0.01 1 247 23 23 GLY HA3 H 3.907 0.01 1 248 23 23 GLY C C 174.937 0.2 1 249 23 23 GLY CA C 47.824 0.2 1 250 23 23 GLY N N 107.197 0.2 1 251 24 24 ASN H H 7.969 0.01 1 252 24 24 ASN HA H 4.507 0.01 1 253 24 24 ASN HB2 H 2.958 0.01 1 254 24 24 ASN HB3 H 2.866 0.01 1 255 24 24 ASN HD21 H 7.638 0.01 1 256 24 24 ASN HD22 H 6.921 0.01 1 257 24 24 ASN C C 178.142 0.2 1 258 24 24 ASN CA C 56.099 0.2 1 259 24 24 ASN CB C 38.797 0.2 1 260 24 24 ASN N N 120.301 0.2 1 261 24 24 ASN ND2 N 111.328 0.2 1 262 25 25 ARG H H 8.930 0.01 1 263 25 25 ARG HA H 4.117 0.01 1 264 25 25 ARG HB2 H 1.770 0.01 1 265 25 25 ARG HB3 H 1.795 0.01 1 266 25 25 ARG HG2 H 1.668 0.01 1 267 25 25 ARG HG3 H 1.656 0.01 1 268 25 25 ARG HD2 H 3.047 0.01 1 269 25 25 ARG HD3 H 2.961 0.01 1 270 25 25 ARG HE H 7.206 0.01 1 271 25 25 ARG C C 178.156 0.2 1 272 25 25 ARG CA C 57.829 0.2 1 273 25 25 ARG CB C 29.995 0.2 1 274 25 25 ARG CG C 27.246 0.2 1 275 25 25 ARG CD C 42.538 0.2 1 276 25 25 ARG N N 118.533 0.2 1 277 25 25 ARG NE N 83.532 0.2 1 278 26 26 SER H H 7.854 0.01 1 279 26 26 SER HA H 4.284 0.01 1 280 26 26 SER HB2 H 3.895 0.01 1 281 26 26 SER HB3 H 3.832 0.01 1 282 26 26 SER C C 175.431 0.2 1 283 26 26 SER CA C 59.935 0.2 1 284 26 26 SER CB C 64.449 0.2 1 285 26 26 SER N N 111.558 0.2 1 286 27 27 GLY H H 7.558 0.01 1 287 27 27 GLY HA2 H 4.062 0.01 1 288 27 27 GLY HA3 H 3.838 0.01 1 289 27 27 GLY C C 173.102 0.2 1 290 27 27 GLY CA C 46.169 0.2 1 291 27 27 GLY N N 109.863 0.2 1 292 28 28 ASN H H 7.962 0.01 1 293 28 28 ASN HA H 4.809 0.01 1 294 28 28 ASN HB2 H 2.398 0.01 1 295 28 28 ASN HB3 H 2.197 0.01 1 296 28 28 ASN HD21 H 6.895 0.01 1 297 28 28 ASN HD22 H 6.732 0.01 1 298 28 28 ASN C C 175.248 0.2 1 299 28 28 ASN CA C 51.886 0.2 1 300 28 28 ASN CB C 39.173 0.2 1 301 28 28 ASN N N 117.950 0.2 1 302 28 28 ASN ND2 N 111.797 0.2 1 303 29 29 ASP H H 8.958 0.01 1 304 29 29 ASP HA H 4.439 0.01 1 305 29 29 ASP HB2 H 2.786 0.01 1 306 29 29 ASP HB3 H 2.727 0.01 1 307 29 29 ASP C C 178.071 0.2 1 308 29 29 ASP CA C 56.851 0.2 1 309 29 29 ASP CB C 40.452 0.2 1 310 29 29 ASP N N 125.090 0.2 1 311 30 30 GLU H H 8.625 0.01 1 312 30 30 GLU HA H 4.377 0.01 1 313 30 30 GLU HB2 H 2.148 0.01 1 314 30 30 GLU HB3 H 2.087 0.01 1 315 30 30 GLU HG2 H 2.469 0.01 1 316 30 30 GLU HG3 H 2.395 0.01 1 317 30 30 GLU C C 177.789 0.2 1 318 30 30 GLU CA C 57.904 0.2 1 319 30 30 GLU CB C 28.717 0.2 1 320 30 30 GLU CG C 35.023 0.2 1 321 30 30 GLU N N 119.762 0.2 1 322 31 31 TYR H H 7.914 0.01 1 323 31 31 TYR HA H 4.399 0.01 1 324 31 31 TYR HB2 H 3.337 0.01 1 325 31 31 TYR HB3 H 2.946 0.01 1 326 31 31 TYR HD1 H 6.998 0.01 1 327 31 31 TYR HD2 H 6.998 0.01 1 328 31 31 TYR HE1 H 6.815 0.01 1 329 31 31 TYR HE2 H 6.815 0.01 1 330 31 31 TYR C C 178.353 0.2 1 331 31 31 TYR CA C 59.183 0.2 1 332 31 31 TYR CB C 36.841 0.2 1 333 31 31 TYR CD2 C 131.094 0.2 1 334 31 31 TYR CE2 C 118.437 0.2 1 335 31 31 TYR N N 118.064 0.2 1 336 32 32 TYR H H 8.107 0.01 1 337 32 32 TYR HA H 4.237 0.01 1 338 32 32 TYR HB2 H 3.243 0.01 1 339 32 32 TYR HB3 H 3.154 0.01 1 340 32 32 TYR HD1 H 6.836 0.01 1 341 32 32 TYR HD2 H 6.836 0.01 1 342 32 32 TYR HE1 H 6.755 0.01 1 343 32 32 TYR HE2 H 6.755 0.01 1 344 32 32 TYR C C 175.756 0.2 1 345 32 32 TYR CA C 61.967 0.2 1 346 32 32 TYR CB C 37.217 0.2 1 347 32 32 TYR CD1 C 132.500 0.2 1 348 32 32 TYR CE1 C 117.969 0.2 1 349 32 32 TYR N N 119.948 0.2 1 350 33 33 SER H H 8.043 0.01 1 351 33 33 SER HA H 3.887 0.01 1 352 33 33 SER HB2 H 3.551 0.01 1 353 33 33 SER HB3 H 3.524 0.01 1 354 33 33 SER C C 177.295 0.2 1 355 33 33 SER CA C 62.343 0.2 1 356 33 33 SER CB C 61.875 0.2 1 357 33 33 SER N N 113.995 0.2 1 358 34 34 GLU H H 8.032 0.01 1 359 34 34 GLU HA H 4.079 0.01 1 360 34 34 GLU HB2 H 2.108 0.01 1 361 34 34 GLU HB3 H 1.970 0.01 1 362 34 34 GLU HG2 H 2.584 0.01 1 363 34 34 GLU HG3 H 2.174 0.01 1 364 34 34 GLU C C 178.212 0.2 1 365 34 34 GLU CA C 59.334 0.2 1 366 34 34 GLU CB C 30.146 0.2 1 367 34 34 GLU CG C 36.161 0.2 1 368 34 34 GLU N N 119.701 0.2 1 369 35 35 CYS H H 8.376 0.01 1 370 35 35 CYS HA H 3.894 0.01 1 371 35 35 CYS HB2 H 3.623 0.01 1 372 35 35 CYS HB3 H 2.977 0.01 1 373 35 35 CYS C C 176.137 0.2 1 374 35 35 CYS CA C 59.183 0.2 1 375 35 35 CYS CB C 34.283 0.2 1 376 35 35 CYS N N 120.472 0.2 1 377 36 36 CYS H H 8.063 0.01 1 378 36 36 CYS HA H 4.154 0.01 1 379 36 36 CYS HB2 H 3.043 0.01 1 380 36 36 CYS HB3 H 2.753 0.01 1 381 36 36 CYS C C 174.316 0.2 1 382 36 36 CYS CA C 56.851 0.2 1 383 36 36 CYS CB C 39.549 0.2 1 384 36 36 CYS N N 119.725 0.2 1 385 37 37 GLU H H 7.410 0.01 1 386 37 37 GLU HA H 4.737 0.01 1 387 37 37 GLU HB2 H 2.037 0.01 1 388 37 37 GLU HB3 H 1.941 0.01 1 389 37 37 GLU HG2 H 2.386 0.01 1 390 37 37 GLU HG3 H 2.322 0.01 1 391 37 37 GLU C C 176.518 0.2 1 392 37 37 GLU CA C 56.550 0.2 1 393 37 37 GLU CB C 31.274 0.2 1 394 37 37 GLU CG C 34.133 0.2 1 395 37 37 GLU N N 116.087 0.2 1 396 38 38 SER H H 8.661 0.01 1 397 38 38 SER HA H 4.905 0.01 1 398 38 38 SER HB2 H 4.040 0.01 1 399 38 38 SER HB3 H 3.997 0.01 1 400 38 38 SER C C 175.417 0.2 1 401 38 38 SER CA C 55.723 0.2 1 402 38 38 SER CB C 63.697 0.2 1 403 38 38 SER N N 114.516 0.2 1 404 39 39 ASP H H 9.514 0.01 1 405 39 39 ASP HA H 4.489 0.01 1 406 39 39 ASP HB2 H 2.775 0.01 1 407 39 39 ASP HB3 H 2.619 0.01 1 408 39 39 ASP C C 177.690 0.2 1 409 39 39 ASP CA C 57.754 0.2 1 410 39 39 ASP CB C 39.323 0.2 1 411 39 39 ASP N N 132.029 0.2 1 412 40 40 TYR H H 8.429 0.01 1 413 40 40 TYR HA H 4.313 0.01 1 414 40 40 TYR HB2 H 3.215 0.01 1 415 40 40 TYR HB3 H 2.723 0.01 1 416 40 40 TYR HD1 H 7.044 0.01 1 417 40 40 TYR HD2 H 7.044 0.01 1 418 40 40 TYR HE1 H 6.759 0.01 1 419 40 40 TYR HE2 H 6.759 0.01 1 420 40 40 TYR C C 177.591 0.2 1 421 40 40 TYR CA C 61.440 0.2 1 422 40 40 TYR CB C 37.911 0.2 1 423 40 40 TYR CD1 C 133.437 0.2 1 424 40 40 TYR CE1 C 117.969 0.2 1 425 40 40 TYR N N 121.859 0.2 1 426 41 41 ARG H H 7.629 0.01 1 427 41 41 ARG HA H 3.650 0.01 1 428 41 41 ARG HB2 H 2.013 0.01 1 429 41 41 ARG HB3 H 1.741 0.01 1 430 41 41 ARG HG2 H 1.652 0.01 1 431 41 41 ARG HG3 H 1.397 0.01 1 432 41 41 ARG HD2 H 3.017 0.01 1 433 41 41 ARG HD3 H 2.313 0.01 1 434 41 41 ARG HE H 7.234 0.01 1 435 41 41 ARG C C 178.071 0.2 1 436 41 41 ARG CA C 56.174 0.2 1 437 41 41 ARG CB C 27.513 0.2 1 438 41 41 ARG CG C 25.313 0.2 1 439 41 41 ARG CD C 40.374 0.2 1 440 41 41 ARG N N 119.483 0.2 1 441 41 41 ARG NE N 83.532 0.2 1 442 42 42 TYR H H 8.423 0.01 1 443 42 42 TYR HA H 4.570 0.01 1 444 42 42 TYR HB2 H 3.644 0.01 1 445 42 42 TYR HB3 H 2.962 0.01 1 446 42 42 TYR HD1 H 6.792 0.01 1 447 42 42 TYR HD2 H 6.792 0.01 1 448 42 42 TYR HE1 H 6.599 0.01 1 449 42 42 TYR HE2 H 6.599 0.01 1 450 42 42 TYR C C 176.688 0.2 1 451 42 42 TYR CA C 60.462 0.2 1 452 42 42 TYR CB C 37.969 0.2 1 453 42 42 TYR CD2 C 132.969 0.2 1 454 42 42 TYR CE2 C 117.969 0.2 1 455 42 42 TYR N N 120.998 0.2 1 456 43 43 HIS H H 8.367 0.01 1 457 43 43 HIS HA H 3.878 0.01 1 458 43 43 HIS HB2 H 3.229 0.01 1 459 43 43 HIS HB3 H 3.244 0.01 1 460 43 43 HIS HD2 H 7.030 0.01 1 461 43 43 HIS HE1 H 8.638 0.01 1 462 43 43 HIS C C 177.408 0.2 1 463 43 43 HIS CA C 59.484 0.2 1 464 43 43 HIS CB C 27.513 0.2 1 465 43 43 HIS CD2 C 119.375 0.2 1 466 43 43 HIS CE1 C 136.250 0.2 1 467 43 43 HIS N N 116.956 0.2 1 468 44 44 ARG H H 7.870 0.01 1 469 44 44 ARG HA H 4.074 0.01 1 470 44 44 ARG HB2 H 1.817 0.01 1 471 44 44 ARG HB3 H 1.718 0.01 1 472 44 44 ARG HG2 H 1.303 0.01 1 473 44 44 ARG HG3 H 1.268 0.01 1 474 44 44 ARG HD2 H 3.007 0.01 1 475 44 44 ARG HD3 H 2.981 0.01 1 476 44 44 ARG HE H 7.078 0.01 1 477 44 44 ARG C C 179.807 0.2 1 478 44 44 ARG CA C 58.581 0.2 1 479 44 44 ARG CB C 29.619 0.2 1 480 44 44 ARG CG C 25.848 0.2 1 481 44 44 ARG CD C 42.720 0.2 1 482 44 44 ARG N N 119.414 0.2 1 483 44 44 ARG NE N 83.799 0.2 1 484 45 45 CYS H H 8.559 0.01 1 485 45 45 CYS HA H 4.284 0.01 1 486 45 45 CYS HB2 H 3.500 0.01 1 487 45 45 CYS HB3 H 2.715 0.01 1 488 45 45 CYS C C 175.869 0.2 1 489 45 45 CYS CA C 59.409 0.2 1 490 45 45 CYS CB C 37.443 0.2 1 491 45 45 CYS N N 119.935 0.2 1 492 46 46 LEU H H 8.178 0.01 1 493 46 46 LEU HA H 3.806 0.01 1 494 46 46 LEU HB2 H 1.735 0.01 1 495 46 46 LEU HB3 H 1.234 0.01 1 496 46 46 LEU HG H 1.106 0.01 1 497 46 46 LEU HD1 H 0.293 0.01 1 498 46 46 LEU HD2 H 0.703 0.01 1 499 46 46 LEU C C 179.708 0.2 1 500 46 46 LEU CA C 58.205 0.2 1 501 46 46 LEU CB C 41.430 0.2 1 502 46 46 LEU CG C 26.314 0.2 1 503 46 46 LEU CD1 C 24.908 0.2 1 504 46 46 LEU CD2 C 23.513 0.2 1 505 46 46 LEU N N 121.099 0.2 1 506 47 47 ASP H H 7.503 0.01 1 507 47 47 ASP HA H 4.311 0.01 1 508 47 47 ASP HB2 H 2.748 0.01 1 509 47 47 ASP HB3 H 2.661 0.01 1 510 47 47 ASP C C 178.297 0.2 1 511 47 47 ASP CA C 57.152 0.2 1 512 47 47 ASP CB C 40.301 0.2 1 513 47 47 ASP N N 118.445 0.2 1 514 48 48 LEU H H 7.756 0.01 1 515 48 48 LEU HA H 4.144 0.01 1 516 48 48 LEU HB2 H 1.963 0.01 1 517 48 48 LEU HB3 H 1.767 0.01 1 518 48 48 LEU HG H 1.672 0.01 1 519 48 48 LEU HD1 H 0.930 0.01 1 520 48 48 LEU HD2 H 0.970 0.01 1 521 48 48 LEU C C 178.678 0.2 1 522 48 48 LEU CA C 57.528 0.2 1 523 48 48 LEU CB C 42.333 0.2 1 524 48 48 LEU CG C 27.130 0.2 1 525 48 48 LEU CD1 C 25.262 0.2 1 526 48 48 LEU CD2 C 24.172 0.2 1 527 48 48 LEU N N 121.051 0.2 1 528 49 49 LEU H H 7.811 0.01 1 529 49 49 LEU HA H 4.135 0.01 1 530 49 49 LEU HB2 H 1.725 0.01 1 531 49 49 LEU HB3 H 1.659 0.01 1 532 49 49 LEU HG H 1.912 0.01 1 533 49 49 LEU HD1 H 0.841 0.01 1 534 49 49 LEU HD2 H 0.780 0.01 1 535 49 49 LEU C C 177.746 0.2 1 536 49 49 LEU CA C 55.798 0.2 1 537 49 49 LEU CB C 41.430 0.2 1 538 49 49 LEU CG C 27.285 0.2 1 539 49 49 LEU CD1 C 25.340 0.2 1 540 49 49 LEU CD2 C 23.628 0.2 1 541 49 49 LEU N N 117.588 0.2 1 542 50 50 ARG H H 7.530 0.01 1 543 50 50 ARG HA H 4.112 0.01 1 544 50 50 ARG HB2 H 1.896 0.01 1 545 50 50 ARG HB3 H 1.841 0.01 1 546 50 50 ARG HG2 H 1.694 0.01 1 547 50 50 ARG HG3 H 1.633 0.01 1 548 50 50 ARG HD2 H 3.205 0.01 1 549 50 50 ARG HD3 H 3.188 0.01 1 550 50 50 ARG HE H 7.166 0.01 1 551 50 50 ARG C C 176.434 0.2 1 552 50 50 ARG CA C 57.980 0.2 1 553 50 50 ARG CB C 30.146 0.2 1 554 50 50 ARG CG C 27.258 0.2 1 555 50 50 ARG CD C 43.468 0.2 1 556 50 50 ARG N N 118.054 0.2 1 557 50 50 ARG NE N 84.774 0.2 1 558 51 51 ASN H H 8.149 0.01 1 559 51 51 ASN HA H 4.693 0.01 1 560 51 51 ASN HB2 H 2.785 0.01 1 561 51 51 ASN HB3 H 2.665 0.01 1 562 51 51 ASN HD21 H 7.494 0.01 1 563 51 51 ASN HD22 H 6.813 0.01 1 564 51 51 ASN C C 173.794 0.2 1 565 51 51 ASN CA C 53.391 0.2 1 566 51 51 ASN CB C 39.023 0.2 1 567 51 51 ASN N N 117.628 0.2 1 568 51 51 ASN ND2 N 112.734 0.2 1 569 52 52 PHE H H 7.676 0.01 1 570 52 52 PHE HA H 4.402 0.01 1 571 52 52 PHE HB2 H 3.126 0.01 1 572 52 52 PHE HB3 H 2.961 0.01 1 573 52 52 PHE HD1 H 7.231 0.01 1 574 52 52 PHE HD2 H 7.231 0.01 1 575 52 52 PHE HE1 H 7.291 0.01 1 576 52 52 PHE HE2 H 7.291 0.01 1 577 52 52 PHE HZ H 7.232 0.01 1 578 52 52 PHE CA C 59.531 0.2 1 579 52 52 PHE CB C 40.781 0.2 1 580 52 52 PHE CD2 C 132.031 0.2 1 581 52 52 PHE CE2 C 131.094 0.2 1 582 52 52 PHE CZ C 129.219 0.2 1 583 52 52 PHE N N 125.374 0.2 1 stop_ save_