data_6506 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conkunitzin-S1 is the first member of a new Kunitz-type neurotoxin family - Structural and functional characterization ; _BMRB_accession_number 6506 _BMRB_flat_file_name bmr6506.str _Entry_type original _Submission_date 2005-02-17 _Accession_date 2005-02-18 _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 Bayrhuber M. . . 2 Vijayan V. . . 3 Ferber M. . . 4 Graf R. . . 5 Korukottu J. . . 6 Olivera B. . . 7 Terlau H. . . 8 Zweckstetter M. . . 9 Becker S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "13C chemical shifts" 209 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-08-22 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conkunitzin-S1 Is the First Member of a New Kunitz-type Neurotoxin Family: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15833744 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bayrhuber M. . . 2 Vijayan V. . . 3 Ferber M. . . 4 Graf R. . . 5 Korukottu J. . . 6 Imperial J. . . 7 Garrett J. E. . 8 Olivera B. M. . 9 Terlau H. . . 10 Zweckstetter M. . . 11 Becker S. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23766 _Page_last 23770 _Year 2005 _Details . loop_ _Keyword neurotoxin Kunitz-domain 'potassium channel blocker' stop_ save_ ################################## # Molecular system description # ################################## save_system_Conkunitzin-S1 _Saveframe_category molecular_system _Mol_system_name Conkunitzin-S1 _Abbreviation_common Conkunitzin-S1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Conkunitzin-S1 $Conkunitzin-S1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Conkunitzin-S1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Conkunitzin-S1 _Abbreviation_common Conkunitzin-S1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; KDRPSLCDLPADSGSGTKAE KRIYYNSARKQCLRFDYTGQ GGNENNFRRTYDCQRTCLYT ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASP 3 ARG 4 PRO 5 SER 6 LEU 7 CYS 8 ASP 9 LEU 10 PRO 11 ALA 12 ASP 13 SER 14 GLY 15 SER 16 GLY 17 THR 18 LYS 19 ALA 20 GLU 21 LYS 22 ARG 23 ILE 24 TYR 25 TYR 26 ASN 27 SER 28 ALA 29 ARG 30 LYS 31 GLN 32 CYS 33 LEU 34 ARG 35 PHE 36 ASP 37 TYR 38 THR 39 GLY 40 GLN 41 GLY 42 GLY 43 ASN 44 GLU 45 ASN 46 ASN 47 PHE 48 ARG 49 ARG 50 THR 51 TYR 52 ASP 53 CYS 54 GLN 55 ARG 56 THR 57 CYS 58 LEU 59 TYR 60 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 1Y62 "A 2.4 Crystal Structure Of Conkunitzin-S1, A Novel Kunitz- Fold Cone Snail Neurotoxin." 100.00 60 100.00 100.00 3.07e-35 PDB 2CA7 "Conkunitzin-S1 Is The First Member Of A New Kunitz-Type Neurotoxin Family- Structural And Functional Characterization" 100.00 60 100.00 100.00 3.07e-35 GB AHG24896 "CONK1-lumitoxin [synthetic construct]" 100.00 550 100.00 100.00 1.02e-35 SP P0C1X2 "RecName: Full=Kunitz-type conkunitzin-S1; Short=Conk-S1; Flags: Precursor [Conus striatus]" 100.00 86 100.00 100.00 1.75e-35 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide Conkunitzin-S1 7 CYS SG Conkunitzin-S1 57 CYS SG single disulfide Conkunitzin-S1 32 CYS SG Conkunitzin-S1 53 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Conkunitzin-S1 'striated cone' 6493 Eukaryota Metazoa Conus striatus 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 $Conkunitzin-S1 'recombinant technology' 'Escherichia coli' . . . . 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 $Conkunitzin-S1 1 mM '[U-15N; U-13C]' 'sodium acetate buffer' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Conkunitzin-S1 0.5 mM [U-15N] 'sodium acetate buffer' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Conkunitzin-S1 0.5 mM '[U-15N; U-13C]' 'sodium acetate buffer' 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details 'Bruker BioSpin GmbH' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 loop_ _Task processing stop_ _Details 'Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A.' save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version '2.3 Rev 2004.245.17.31' loop_ _Task processing stop_ _Details 'Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A.' save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'Goddard, T. D., Kneller, D. G' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2alpha loop_ _Task 'structure solution' stop_ _Details 'Habeck, M., Rieping, W., Linge, J., and Nilges, M.' save_ save_MARS _Saveframe_category software _Name MARS _Version 1.0 loop_ _Task 'data analysis' stop_ _Details 'Jung, Y. S., and Zweckstetter, M.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.32 loop_ _Task refinement stop_ _Details 'Herrmann, T., Guntert, P., and Wuthrich, K.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.2 . pH temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.1013 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.2514 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Conkunitzin-S1 _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 LYS CB C 33.080 0.042 1 2 . 1 LYS CD C 29.158 0.03 1 3 . 1 LYS CE C 42.048 0.03 1 4 . 1 LYS CG C 23.873 0.03 1 5 . 1 LYS C C 172.311 0.03 1 6 . 1 LYS HA H 4.009 0.003 1 7 . 1 LYS HB2 H 1.901 0.003 2 8 . 1 LYS HD2 H 1.689 0.003 2 9 . 1 LYS HE2 H 2.991 0.003 2 10 . 1 LYS HG2 H 1.455 0.003 2 11 . 2 ASP CA C 54.432 0.03 1 12 . 2 ASP CB C 41.344 0.009 1 13 . 2 ASP C C 175.290 0.03 1 14 . 2 ASP H H 8.690 0.001 1 15 . 2 ASP HA H 4.651 0.003 1 16 . 2 ASP HB2 H 2.515 0.003 2 17 . 2 ASP HB3 H 2.694 0.003 2 18 . 2 ASP N N 123.473 0.057 1 19 . 3 ARG CA C 54.211 0.03 1 20 . 3 ARG CB C 30.490 0.03 1 21 . 3 ARG H H 8.454 0.001 1 22 . 3 ARG N N 123.151 0.005 1 23 . 4 PRO CA C 63.199 0.001 1 24 . 4 PRO CB C 32.121 0.018 1 25 . 4 PRO CD C 51.116 0.03 1 26 . 4 PRO CG C 27.753 0.03 1 27 . 4 PRO C C 178.002 0.03 1 28 . 4 PRO HA H 4.509 0.003 1 29 . 4 PRO HB2 H 2.431 0.001 2 30 . 4 PRO HB3 H 2.069 0.003 2 31 . 4 PRO HD2 H 3.950 0.004 2 32 . 4 PRO HD3 H 3.847 0.003 2 33 . 4 PRO HG2 H 2.166 0.003 2 34 . 4 PRO HG3 H 2.062 0.003 2 35 . 5 SER CA C 61.191 0.031 1 36 . 5 SER CB C 62.776 0.037 1 37 . 5 SER C C 177.273 0.03 1 38 . 5 SER H H 8.829 0.001 1 39 . 5 SER HA H 4.194 0.003 1 40 . 5 SER HB2 H 3.983 0.003 2 41 . 5 SER N N 120.366 0.138 1 42 . 6 LEU CA C 57.762 0.03 1 43 . 6 LEU CB C 40.582 0.023 1 44 . 6 LEU CD1 C 26.591 0.03 1 45 . 6 LEU C C 176.584 0.03 1 46 . 6 LEU H H 8.115 0.001 1 47 . 6 LEU HA H 4.102 0.003 1 48 . 6 LEU HB2 H 1.799 0.004 2 49 . 6 LEU HB3 H 1.438 0.001 2 50 . 6 LEU HD1 H 0.931 0.007 2 51 . 6 LEU HD2 H 0.800 0.003 2 52 . 6 LEU HG H 1.558 0.003 2 53 . 6 LEU N N 122.169 0.012 1 54 . 7 CYS CA C 57.260 0.050 1 55 . 7 CYS CB C 39.349 0.026 1 56 . 7 CYS C C 173.714 0.03 1 57 . 7 CYS H H 7.669 0.002 1 58 . 7 CYS HA H 4.292 0.003 1 59 . 7 CYS HB2 H 2.812 0.003 2 60 . 7 CYS HB3 H 3.104 0.003 2 61 . 7 CYS N N 116.543 0.003 1 62 . 8 ASP CA C 54.368 0.029 1 63 . 8 ASP CB C 41.901 0.013 1 64 . 8 ASP C C 177.020 0.03 1 65 . 8 ASP H H 7.582 0.003 1 66 . 8 ASP HA H 4.931 0.003 1 67 . 8 ASP HB2 H 2.590 0.003 2 68 . 8 ASP HB3 H 2.964 0.003 2 69 . 8 ASP N N 114.479 0.008 1 70 . 9 LEU CA C 53.388 0.03 1 71 . 9 LEU CB C 41.062 0.03 1 72 . 9 LEU H H 7.580 0.002 1 73 . 9 LEU N N 122.253 0.003 1 74 . 10 PRO CA C 61.764 0.011 1 75 . 10 PRO CB C 32.087 0.032 1 76 . 10 PRO CD C 49.756 0.03 1 77 . 10 PRO CG C 26.997 0.03 1 78 . 10 PRO C C 175.352 0.03 1 79 . 10 PRO HA H 4.516 0.003 1 80 . 10 PRO HB2 H 1.848 0.003 2 81 . 10 PRO HB3 H 2.220 0.004 2 82 . 10 PRO HD2 H 3.565 0.003 2 83 . 10 PRO HD3 H 3.787 0.003 2 84 . 10 PRO HG2 H 2.046 0.003 2 85 . 11 ALA CA C 52.088 0.010 1 86 . 11 ALA CB C 15.363 0.046 1 87 . 11 ALA C C 178.573 0.03 1 88 . 11 ALA H H 7.469 0.001 1 89 . 11 ALA HA H 3.555 0.003 1 90 . 11 ALA HB H -0.401 0.003 1 91 . 11 ALA N N 120.824 0.005 1 92 . 12 ASP CA C 52.375 0.013 1 93 . 12 ASP CB C 43.863 0.005 1 94 . 12 ASP C C 176.480 0.03 1 95 . 12 ASP H H 7.676 0.002 1 96 . 12 ASP HA H 4.904 0.003 1 97 . 12 ASP HB2 H 2.302 0.003 2 98 . 12 ASP HB3 H 2.616 0.003 2 99 . 12 ASP N N 121.934 0.004 1 100 . 13 SER CA C 61.726 0.03 1 101 . 13 SER CB C 64.029 0.031 1 102 . 13 SER C C 175.398 0.03 1 103 . 13 SER H H 9.252 0.001 1 104 . 13 SER HA H 4.794 0.003 1 105 . 13 SER HB2 H 4.186 0.003 2 106 . 13 SER N N 121.765 0.011 1 107 . 14 GLY CA C 45.264 0.009 1 108 . 14 GLY C C 173.969 0.03 1 109 . 14 GLY H H 9.184 0.003 1 110 . 14 GLY HA2 H 3.844 0.003 2 111 . 14 GLY HA3 H 4.526 0.003 2 112 . 14 GLY N N 111.730 0.008 1 113 . 15 SER CA C 57.360 0.037 1 114 . 15 SER CB C 64.269 0.030 1 115 . 15 SER C C 175.079 0.03 1 116 . 15 SER H H 7.896 0.002 1 117 . 15 SER HA H 4.737 0.003 1 118 . 15 SER HB2 H 3.627 0.003 2 119 . 15 SER HB3 H 4.111 0.003 2 120 . 15 SER N N 113.228 0.005 1 121 . 16 GLY CA C 44.568 0.021 1 122 . 16 GLY C C 174.472 0.03 1 123 . 16 GLY H H 8.816 0.002 1 124 . 16 GLY HA2 H 3.598 0.003 2 125 . 16 GLY HA3 H 4.448 0.003 2 126 . 16 GLY N N 111.011 0.006 1 127 . 17 THR CA C 61.119 0.03 1 128 . 17 THR CB C 70.004 0.065 1 129 . 17 THR CG2 C 21.482 0.03 1 130 . 17 THR C C 174.870 0.03 1 131 . 17 THR H H 8.390 0.001 1 132 . 17 THR HA H 4.572 0.006 1 133 . 17 THR HB H 4.492 0.005 2 134 . 17 THR HG2 H 1.121 0.003 2 135 . 17 THR N N 107.262 0.004 1 136 . 18 LYS CA C 55.081 0.056 1 137 . 18 LYS CB C 33.763 0.009 1 138 . 18 LYS CD C 28.897 0.03 1 139 . 18 LYS CE C 42.288 0.03 1 140 . 18 LYS CG C 24.895 0.03 1 141 . 18 LYS C C 174.331 0.03 1 142 . 18 LYS H H 7.939 0.002 1 143 . 18 LYS HA H 4.493 0.003 1 144 . 18 LYS HB2 H 1.438 0.003 2 145 . 18 LYS HB3 H 1.789 0.003 2 146 . 18 LYS HD2 H 1.621 0.003 2 147 . 18 LYS HE2 H 2.953 0.003 2 148 . 18 LYS HG2 H 1.314 0.003 2 149 . 18 LYS N N 122.813 0.003 1 150 . 19 ALA CA C 52.286 0.025 1 151 . 19 ALA CB C 19.485 0.050 1 152 . 19 ALA C C 176.224 0.03 1 153 . 19 ALA H H 8.111 0.001 1 154 . 19 ALA HA H 4.497 0.003 1 155 . 19 ALA HB H 1.181 0.003 1 156 . 19 ALA N N 124.378 0.007 1 157 . 20 GLU CA C 54.586 0.037 1 158 . 20 GLU CB C 33.176 0.012 1 159 . 20 GLU CG C 36.159 0.03 1 160 . 20 GLU C C 174.985 0.03 1 161 . 20 GLU H H 8.683 0.002 1 162 . 20 GLU HA H 4.642 0.003 1 163 . 20 GLU HB2 H 1.982 0.006 2 164 . 20 GLU HB3 H 2.064 0.006 2 165 . 20 GLU HG2 H 2.070 0.001 2 166 . 20 GLU HG3 H 2.220 0.003 2 167 . 20 GLU N N 121.603 0.022 1 168 . 21 LYS CA C 55.460 0.043 1 169 . 21 LYS CB C 32.763 0.012 1 170 . 21 LYS CD C 28.762 0.03 1 171 . 21 LYS CE C 42.193 0.03 1 172 . 21 LYS CG C 24.578 0.03 1 173 . 21 LYS C C 177.006 0.03 1 174 . 21 LYS H H 8.690 0.001 1 175 . 21 LYS HA H 4.839 0.003 1 176 . 21 LYS HB2 H 1.915 0.003 2 177 . 21 LYS HB3 H 1.665 0.003 2 178 . 21 LYS HD2 H 1.701 0.003 2 179 . 21 LYS HD3 H 1.452 0.003 2 180 . 21 LYS HE2 H 2.910 0.003 2 181 . 21 LYS N N 122.447 0.015 1 182 . 22 ARG CA C 52.253 0.024 1 183 . 22 ARG CB C 34.978 0.009 1 184 . 22 ARG CD C 42.606 0.03 1 185 . 22 ARG CG C 29.554 0.03 1 186 . 22 ARG C C 173.035 0.03 1 187 . 22 ARG H H 8.527 0.003 1 188 . 22 ARG HA H 4.673 0.003 1 189 . 22 ARG HB2 H 0.822 0.003 2 190 . 22 ARG HB3 H 1.808 0.003 2 191 . 22 ARG HD2 H 2.875 0.003 2 192 . 22 ARG HD3 H 3.456 0.003 2 193 . 22 ARG HG2 H 1.216 0.003 2 194 . 22 ARG N N 125.387 0.007 1 195 . 23 ILE CA C 58.038 0.018 1 196 . 23 ILE CB C 40.023 0.026 1 197 . 23 ILE CG1 C 27.749 0.03 1 198 . 23 ILE CG2 C 20.592 0.03 1 199 . 23 ILE C C 174.732 0.03 1 200 . 23 ILE H H 8.881 0.002 1 201 . 23 ILE HA H 5.492 0.003 1 202 . 23 ILE HB H 1.738 0.003 2 203 . 23 ILE HD1 H 0.654 0.003 1 204 . 23 ILE HG12 H 1.125 0.003 2 205 . 23 ILE HG13 H 1.318 0.003 2 206 . 23 ILE HG2 H 0.923 0.003 1 207 . 23 ILE N N 120.316 0.008 1 208 . 24 TYR CA C 54.760 0.022 1 209 . 24 TYR CB C 41.202 0.009 1 210 . 24 TYR CD1 C 54.990 0.03 1 211 . 24 TYR C C 172.540 0.03 1 212 . 24 TYR H H 9.882 0.002 1 213 . 24 TYR HA H 5.244 0.003 1 214 . 24 TYR HB2 H 2.667 0.003 2 215 . 24 TYR HB3 H 2.714 0.003 2 216 . 24 TYR HD1 H 6.959 0.003 3 217 . 24 TYR HE1 H 6.653 0.003 3 218 . 24 TYR N N 126.812 0.006 1 219 . 25 TYR CA C 58.048 0.035 1 220 . 25 TYR CB C 39.656 0.013 1 221 . 25 TYR C C 173.477 0.03 1 222 . 25 TYR H H 10.385 0.002 1 223 . 25 TYR HA H 4.352 0.003 1 224 . 25 TYR HB2 H 3.237 0.003 2 225 . 25 TYR HB3 H 2.788 0.003 2 226 . 25 TYR N N 123.062 0.005 1 227 . 26 ASN CA C 51.612 0.019 1 228 . 26 ASN CB C 40.014 0.013 1 229 . 26 ASN C C 174.623 0.03 1 230 . 26 ASN H H 8.048 0.002 1 231 . 26 ASN HA H 4.585 0.003 1 232 . 26 ASN HB2 H 2.603 0.003 2 233 . 26 ASN HB3 H 1.967 0.003 2 234 . 26 ASN N N 126.650 0.007 1 235 . 27 SER CA C 60.626 0.090 1 236 . 27 SER CB C 63.008 0.073 1 237 . 27 SER C C 176.131 0.03 1 238 . 27 SER H H 8.429 0.003 1 239 . 27 SER HA H 3.827 0.004 1 240 . 27 SER HB2 H 4.082 0.003 2 241 . 27 SER N N 121.116 0.006 1 242 . 28 ALA CA C 54.788 0.011 1 243 . 28 ALA CB C 18.297 0.047 1 244 . 28 ALA C C 179.723 0.03 1 245 . 28 ALA H H 8.017 0.001 1 246 . 28 ALA HA H 4.201 0.003 1 247 . 28 ALA HB H 1.486 0.003 1 248 . 28 ALA N N 124.917 0.003 1 249 . 29 ARG CA C 55.533 0.029 1 250 . 29 ARG CB C 31.087 0.019 1 251 . 29 ARG CD C 43.232 0.03 1 252 . 29 ARG CG C 27.181 0.03 1 253 . 29 ARG C C 175.418 0.03 1 254 . 29 ARG H H 7.779 0.002 1 255 . 29 ARG HA H 4.112 0.003 1 256 . 29 ARG HB2 H 1.078 0.003 2 257 . 29 ARG HB3 H 1.923 0.003 2 258 . 29 ARG HD2 H 3.033 0.003 2 259 . 29 ARG HG2 H 1.539 0.003 2 260 . 29 ARG N N 114.463 0.002 1 261 . 30 LYS CA C 56.794 0.017 1 262 . 30 LYS CB C 29.253 0.003 1 263 . 30 LYS CD C 29.571 0.03 1 264 . 30 LYS CE C 42.523 0.03 1 265 . 30 LYS CG C 24.886 0.03 1 266 . 30 LYS C C 174.803 0.03 1 267 . 30 LYS H H 7.927 0.003 1 268 . 30 LYS HA H 3.677 0.003 1 269 . 30 LYS HB2 H 2.039 0.003 2 270 . 30 LYS HB3 H 1.814 0.003 2 271 . 30 LYS HD2 H 1.667 0.003 2 272 . 30 LYS HD3 H 1.701 0.003 2 273 . 30 LYS HE2 H 3.018 0.003 2 274 . 30 LYS HG2 H 1.380 0.003 2 275 . 30 LYS HG3 H 1.298 0.003 2 276 . 30 LYS N N 117.604 0.006 1 277 . 31 GLN CA C 54.072 0.026 1 278 . 31 GLN CB C 35.027 0.120 1 279 . 31 GLN CG C 33.758 0.03 1 280 . 31 GLN C C 174.118 0.03 1 281 . 31 GLN H H 6.800 0.003 1 282 . 31 GLN HA H 4.546 0.006 1 283 . 31 GLN HB2 H 1.378 0.001 2 284 . 31 GLN HB3 H 1.753 0.001 2 285 . 31 GLN HG2 H 2.246 0.001 2 286 . 31 GLN N N 111.927 0.009 1 287 . 32 CYS CA C 57.264 0.095 1 288 . 32 CYS CB C 44.627 0.005 1 289 . 32 CYS C C 173.556 0.03 1 290 . 32 CYS H H 8.674 0.001 1 291 . 32 CYS HA H 5.157 0.003 1 292 . 32 CYS HB2 H 3.096 0.003 2 293 . 32 CYS HB3 H 2.620 0.003 2 294 . 32 CYS N N 121.910 0.014 1 295 . 33 LEU CA C 53.319 0.034 1 296 . 33 LEU CB C 46.394 0.010 1 297 . 33 LEU CD1 C 22.887 0.03 1 298 . 33 LEU CG C 26.234 0.03 1 299 . 33 LEU C C 174.921 0.03 1 300 . 33 LEU H H 9.026 0.002 1 301 . 33 LEU HA H 4.768 0.003 1 302 . 33 LEU HB2 H 1.385 0.003 2 303 . 33 LEU HB3 H 1.667 0.003 2 304 . 33 LEU HD1 H 0.778 0.003 2 305 . 33 LEU HD2 H 0.821 0.003 2 306 . 33 LEU HG H 1.167 0.003 2 307 . 33 LEU N N 127.175 0.034 1 308 . 34 ARG CA C 55.951 0.008 1 309 . 34 ARG CB C 32.149 0.016 1 310 . 34 ARG CD C 43.994 0.03 1 311 . 34 ARG CG C 27.868 0.03 1 312 . 34 ARG C C 176.755 0.03 1 313 . 34 ARG H H 8.351 0.002 1 314 . 34 ARG HA H 5.436 0.003 1 315 . 34 ARG HB2 H 1.809 0.005 2 316 . 34 ARG HB3 H 1.885 0.002 2 317 . 34 ARG HD2 H 3.162 0.003 2 318 . 34 ARG HG2 H 1.671 0.003 2 319 . 34 ARG HG3 H 1.796 0.002 2 320 . 34 ARG N N 119.037 0.005 1 321 . 35 PHE CA C 55.927 0.003 1 322 . 35 PHE CB C 41.344 0.047 1 323 . 35 PHE C C 171.916 0.03 1 324 . 35 PHE H H 9.497 0.002 1 325 . 35 PHE HA H 4.947 0.003 1 326 . 35 PHE HB2 H 3.103 0.003 2 327 . 35 PHE HB3 H 2.992 0.003 2 328 . 35 PHE HD1 H 7.104 0.003 3 329 . 35 PHE HE1 H 7.157 0.003 3 330 . 35 PHE N N 121.396 0.006 1 331 . 36 ASP CA C 54.108 0.045 1 332 . 36 ASP CB C 41.241 0.008 1 333 . 36 ASP C C 173.714 0.03 1 334 . 36 ASP H H 8.359 0.001 1 335 . 36 ASP HA H 4.843 0.003 1 336 . 36 ASP HB2 H 2.580 0.003 2 337 . 36 ASP HB3 H 2.410 0.002 2 338 . 36 ASP N N 120.047 0.048 1 339 . 37 TYR CA C 55.304 0.046 1 340 . 37 TYR CB C 41.800 0.013 1 341 . 37 TYR C C 175.382 0.03 1 342 . 37 TYR H H 8.837 0.002 1 343 . 37 TYR HA H 4.976 0.001 1 344 . 37 TYR HB2 H 2.297 0.003 2 345 . 37 TYR HB3 H 2.401 0.001 2 346 . 37 TYR N N 124.067 0.004 1 347 . 38 THR CA C 58.747 0.03 1 348 . 38 THR CB C 63.914 0.030 1 349 . 38 THR C C 175.226 0.03 1 350 . 38 THR H H 7.911 0.002 1 351 . 38 THR HA H 4.435 0.003 1 352 . 38 THR HB H 3.894 0.003 2 353 . 38 THR N N 114.714 0.005 1 354 . 39 GLY CA C 45.724 0.018 1 355 . 39 GLY C C 172.504 0.03 1 356 . 39 GLY HA2 H 4.192 0.003 2 357 . 39 GLY HA3 H 3.337 0.003 2 358 . 40 GLN CA C 54.741 0.014 1 359 . 40 GLN CB C 32.600 0.212 1 360 . 40 GLN CG C 33.735 0.03 1 361 . 40 GLN C C 175.264 0.03 1 362 . 40 GLN H H 6.647 0.003 1 363 . 40 GLN HA H 4.577 0.003 1 364 . 40 GLN HB2 H 1.696 0.002 2 365 . 40 GLN HB3 H 1.845 0.003 2 366 . 40 GLN HG2 H 2.187 0.003 2 367 . 40 GLN N N 116.234 0.018 1 368 . 41 GLY CA C 45.085 0.019 1 369 . 41 GLY C C 175.797 0.03 1 370 . 41 GLY H H 8.943 0.001 1 371 . 41 GLY HA2 H 4.182 0.003 2 372 . 41 GLY HA3 H 3.906 0.003 2 373 . 41 GLY N N 109.417 0.006 1 374 . 42 GLY CA C 43.803 0.002 1 375 . 42 GLY C C 172.996 0.03 1 376 . 42 GLY H H 9.292 0.001 1 377 . 42 GLY HA2 H 4.516 0.003 2 378 . 42 GLY HA3 H 3.711 0.003 2 379 . 42 GLY N N 112.607 0.008 1 380 . 43 ASN CA C 51.708 0.030 1 381 . 43 ASN CB C 40.620 0.014 1 382 . 43 ASN C C 175.253 0.03 1 383 . 43 ASN H H 9.210 0.001 1 384 . 43 ASN HA H 4.927 0.003 1 385 . 43 ASN HB2 H 3.185 0.003 2 386 . 43 ASN HB3 H 2.910 0.003 2 387 . 43 ASN N N 119.403 0.004 1 388 . 44 GLU CA C 58.274 0.028 1 389 . 44 GLU CB C 30.696 0.003 1 390 . 44 GLU CG C 37.380 0.03 1 391 . 44 GLU C C 176.940 0.03 1 392 . 44 GLU H H 8.289 0.003 1 393 . 44 GLU HA H 4.039 0.003 1 394 . 44 GLU HB2 H 1.750 0.003 2 395 . 44 GLU HB3 H 2.188 0.003 2 396 . 44 GLU HG2 H 2.339 0.001 2 397 . 44 GLU N N 112.749 0.010 1 398 . 45 ASN CA C 50.762 0.027 1 399 . 45 ASN CB C 34.877 0.008 1 400 . 45 ASN C C 173.938 0.03 1 401 . 45 ASN H H 8.303 0.002 1 402 . 45 ASN HA H 4.652 0.003 1 403 . 45 ASN HB2 H 3.159 0.003 2 404 . 45 ASN HB3 H 2.902 0.003 2 405 . 45 ASN N N 121.075 0.006 1 406 . 46 ASN CA C 53.459 0.024 1 407 . 46 ASN CB C 38.976 0.023 1 408 . 46 ASN C C 173.714 0.03 1 409 . 46 ASN H H 6.547 0.003 1 410 . 46 ASN HA H 4.740 0.003 1 411 . 46 ASN HB2 H 2.453 0.003 2 412 . 46 ASN HB3 H 2.578 0.004 2 413 . 46 ASN N N 118.242 0.008 1 414 . 47 PHE CA C 55.726 0.021 1 415 . 47 PHE CB C 42.353 0.006 1 416 . 47 PHE C C 175.525 0.03 1 417 . 47 PHE H H 10.039 0.002 1 418 . 47 PHE HA H 4.947 0.003 1 419 . 47 PHE HB2 H 3.265 0.003 2 420 . 47 PHE HB3 H 2.593 0.003 2 421 . 47 PHE HD1 H 7.265 0.003 3 422 . 47 PHE HE1 H 7.563 0.003 3 423 . 47 PHE N N 123.588 0.004 1 424 . 48 ARG CA C 57.622 0.052 1 425 . 48 ARG CB C 31.162 0.019 1 426 . 48 ARG CD C 43.185 0.03 1 427 . 48 ARG CG C 28.627 0.03 1 428 . 48 ARG C C 176.771 0.03 1 429 . 48 ARG H H 9.466 0.002 1 430 . 48 ARG HA H 4.396 0.003 1 431 . 48 ARG HB2 H 2.042 0.003 2 432 . 48 ARG HB3 H 1.819 0.009 2 433 . 48 ARG HD2 H 3.224 0.003 2 434 . 48 ARG HG2 H 1.813 0.005 2 435 . 48 ARG HG3 H 1.590 0.004 2 436 . 48 ARG N N 119.221 0.004 1 437 . 49 ARG CA C 53.942 0.024 1 438 . 49 ARG CB C 33.507 0.021 1 439 . 49 ARG CG C 26.809 0.03 1 440 . 49 ARG H H 7.498 0.002 1 441 . 49 ARG HA H 4.886 0.003 1 442 . 49 ARG HB2 H 2.076 0.003 2 443 . 49 ARG HB3 H 1.910 0.003 2 444 . 49 ARG HD2 H 3.307 0.003 2 445 . 49 ARG HG2 H 1.786 0.003 2 446 . 49 ARG HG3 H 1.600 0.003 2 447 . 49 ARG N N 113.085 0.005 1 448 . 50 THR H H 9.263 0.002 1 449 . 50 THR N N 122.046 0.007 1 450 . 51 TYR CA C 60.984 0.230 1 451 . 51 TYR CB C 38.922 0.025 1 452 . 51 TYR C C 176.579 0.03 1 453 . 51 TYR HA H 4.280 0.004 1 454 . 51 TYR HB2 H 2.562 0.001 2 455 . 51 TYR HB3 H 3.272 0.003 2 456 . 51 TYR HD1 H 7.134 0.003 3 457 . 51 TYR HE1 H 6.831 0.003 3 458 . 52 ASP CA C 57.161 0.039 1 459 . 52 ASP CB C 41.122 0.004 1 460 . 52 ASP C C 177.257 0.03 1 461 . 52 ASP H H 6.640 0.004 1 462 . 52 ASP HA H 4.249 0.003 1 463 . 52 ASP HB2 H 3.106 0.003 2 464 . 52 ASP HB3 H 2.839 0.003 2 465 . 52 ASP N N 115.867 0.010 1 466 . 53 CYS CA C 58.631 0.041 1 467 . 53 CYS CB C 44.619 0.004 1 468 . 53 CYS C C 175.009 0.03 1 469 . 53 CYS H H 6.730 0.003 1 470 . 53 CYS HA H 1.885 0.001 1 471 . 53 CYS HB2 H 2.535 0.003 2 472 . 53 CYS HB3 H 2.962 0.003 2 473 . 53 CYS N N 120.799 0.002 1 474 . 54 GLN CA C 58.508 0.005 1 475 . 54 GLN CB C 27.764 0.035 1 476 . 54 GLN CG C 34.735 0.03 1 477 . 54 GLN C C 178.023 0.03 1 478 . 54 GLN H H 8.355 0.002 1 479 . 54 GLN HA H 3.565 0.003 1 480 . 54 GLN HB2 H 2.126 0.002 2 481 . 54 GLN HB3 H 1.765 0.001 2 482 . 54 GLN HG2 H 2.042 0.003 2 483 . 54 GLN HG3 H 2.501 0.002 2 484 . 54 GLN N N 120.571 0.004 1 485 . 55 ARG CA C 58.106 0.017 1 486 . 55 ARG CB C 29.495 0.026 1 487 . 55 ARG CD C 43.064 0.03 1 488 . 55 ARG CG C 26.660 0.03 1 489 . 55 ARG C C 176.856 0.03 1 490 . 55 ARG H H 8.098 0.002 1 491 . 55 ARG HA H 3.898 0.003 1 492 . 55 ARG HB2 H 1.578 0.003 2 493 . 55 ARG HD2 H 3.019 0.003 2 494 . 55 ARG HD3 H 2.901 0.003 2 495 . 55 ARG HG2 H 1.432 0.003 2 496 . 55 ARG N N 117.371 0.005 1 497 . 56 THR CA C 66.062 0.057 1 498 . 56 THR CB C 69.047 0.055 1 499 . 56 THR CG2 C 22.118 0.03 1 500 . 56 THR C C 175.235 0.03 1 501 . 56 THR H H 7.140 0.003 1 502 . 56 THR HA H 3.992 0.003 1 503 . 56 THR HB H 3.893 0.003 2 504 . 56 THR HG2 H 1.377 0.001 2 505 . 56 THR N N 112.797 0.015 1 506 . 57 CYS CA C 54.328 0.047 1 507 . 57 CYS CB C 42.393 0.012 1 508 . 57 CYS C C 173.311 0.03 1 509 . 57 CYS H H 7.553 0.002 1 510 . 57 CYS HA H 4.633 0.003 1 511 . 57 CYS HB2 H 1.672 0.003 2 512 . 57 CYS HB3 H 1.363 0.003 2 513 . 57 CYS N N 112.636 0.006 1 514 . 58 LEU CA C 56.270 0.03 1 515 . 58 LEU CB C 44.237 0.006 1 516 . 58 LEU CD1 C 25.252 0.03 1 517 . 58 LEU CG C 27.320 0.03 1 518 . 58 LEU C C 176.548 0.03 1 519 . 58 LEU H H 7.522 0.002 1 520 . 58 LEU HA H 4.257 0.003 1 521 . 58 LEU HB2 H 1.206 0.003 2 522 . 58 LEU HB3 H 1.525 0.002 2 523 . 58 LEU HD1 H 0.867 0.003 2 524 . 58 LEU HD2 H 0.739 0.003 2 525 . 58 LEU HG H 1.176 0.003 2 526 . 58 LEU N N 120.701 0.003 1 527 . 59 TYR CA C 56.469 0.040 1 528 . 59 TYR CB C 37.679 0.025 1 529 . 59 TYR C C 175.127 0.03 1 530 . 59 TYR H H 7.745 0.002 1 531 . 59 TYR HA H 4.744 0.003 1 532 . 59 TYR HB2 H 3.167 0.003 2 533 . 59 TYR HB3 H 2.822 0.003 2 534 . 59 TYR HD1 H 6.982 0.003 3 535 . 59 TYR HE1 H 6.745 0.003 3 536 . 59 TYR N N 120.378 0.006 1 537 . 60 THR CA C 62.782 0.03 1 538 . 60 THR CB C 70.624 0.03 1 539 . 60 THR H H 7.486 0.001 1 540 . 60 THR N N 118.585 0.006 1 stop_ save_