data_30479 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Acan1 from the Ancylostoma caninum hookworm ; _BMRB_accession_number 30479 _BMRB_flat_file_name bmr30479.str _Entry_type original _Submission_date 2018-06-11 _Accession_date 2018-06-11 _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 Smallwood T. B. . 2 Rosengren K. J. . 3 Clark R. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 216 "13C chemical shifts" 76 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-13 original BMRB . stop_ _Original_release_date 2018-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of Acan1 from the Ancylostoma caninum hookworm ; _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 Smallwood T. B. . 2 Rosengren K. J. . 3 Clak R. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Acan1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4641.169 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; EHCADEKNFDCRRSLRNGDC DNDDKLLEMGYYCPVTCGFC X ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 HIS 3 CYS 4 ALA 5 ASP 6 GLU 7 LYS 8 ASN 9 PHE 10 ASP 11 CYS 12 ARG 13 ARG 14 SER 15 LEU 16 ARG 17 ASN 18 GLY 19 ASP 20 CYS 21 ASP 22 ASN 23 ASP 24 ASP 25 LYS 26 LEU 27 LEU 28 GLU 29 MET 30 GLY 31 TYR 32 TYR 33 CYS 34 PRO 35 VAL 36 THR 37 CYS 38 GLY 39 PHE 40 CYS 41 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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_1 'dog hookworm' 29170 Eukaryota Metazoa Ancylostoma caninum 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL Acan1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D DQF-COSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLU HA H 4.064 0.000 . 2 1 1 GLU HB2 H 2.138 0.001 . 3 1 1 GLU HB3 H 2.138 0.001 . 4 1 1 GLU HG2 H 2.453 0.001 . 5 1 1 GLU HG3 H 2.453 0.001 . 6 1 1 GLU CA C 55.021 0.000 . 7 1 1 GLU CB C 29.137 0.000 . 8 1 1 GLU CG C 32.977 0.000 . 9 2 2 HIS H H 9.092 0.000 . 10 2 2 HIS HA H 4.694 0.000 . 11 2 2 HIS HB2 H 3.243 0.001 . 12 2 2 HIS HB3 H 3.196 0.001 . 13 2 2 HIS HD2 H 7.324 0.001 . 14 2 2 HIS HE1 H 8.614 0.000 . 15 2 2 HIS CA C 51.840 0.000 . 16 2 2 HIS CB C 28.665 0.005 . 17 2 2 HIS N N 121.530 0.000 . 18 3 3 CYS H H 8.772 0.001 . 19 3 3 CYS HA H 4.486 0.000 . 20 3 3 CYS HB2 H 3.051 0.001 . 21 3 3 CYS HB3 H 3.051 0.001 . 22 3 3 CYS CA C 55.723 0.000 . 23 3 3 CYS CB C 41.850 0.000 . 24 3 3 CYS N N 123.913 0.000 . 25 4 4 ALA H H 8.043 0.001 . 26 4 4 ALA HA H 4.523 0.000 . 27 4 4 ALA HB H 1.257 0.001 . 28 4 4 ALA CA C 52.001 0.000 . 29 4 4 ALA CB C 21.829 0.000 . 30 4 4 ALA N N 126.479 0.000 . 31 5 5 ASP H H 8.617 0.000 . 32 5 5 ASP HA H 4.920 0.000 . 33 5 5 ASP HB2 H 3.130 0.001 . 34 5 5 ASP HB3 H 2.545 0.002 . 35 5 5 ASP CA C 54.386 0.000 . 36 5 5 ASP CB C 41.033 0.000 . 37 5 5 ASP N N 121.946 0.000 . 38 6 6 GLU H H 9.426 0.000 . 39 6 6 GLU HA H 4.341 0.000 . 40 6 6 GLU HB2 H 2.426 0.002 . 41 6 6 GLU HB3 H 2.297 0.001 . 42 6 6 GLU HG2 H 2.606 0.001 . 43 6 6 GLU HG3 H 2.473 0.001 . 44 6 6 GLU CA C 56.296 0.000 . 45 6 6 GLU CB C 29.163 0.000 . 46 6 6 GLU CG C 33.693 0.000 . 47 6 6 GLU N N 124.202 0.000 . 48 7 7 LYS H H 8.677 0.000 . 49 7 7 LYS HA H 4.207 0.000 . 50 7 7 LYS HB2 H 1.896 0.001 . 51 7 7 LYS HB3 H 1.896 0.001 . 52 7 7 LYS HG2 H 1.561 0.001 . 53 7 7 LYS HG3 H 1.561 0.001 . 54 7 7 LYS CA C 58.434 0.000 . 55 7 7 LYS CB C 32.476 0.000 . 56 7 7 LYS CG C 24.891 0.000 . 57 7 7 LYS N N 125.909 0.000 . 58 8 8 ASN H H 8.758 0.000 . 59 8 8 ASN HA H 4.651 0.003 . 60 8 8 ASN HB2 H 3.029 0.001 . 61 8 8 ASN HB3 H 2.985 0.001 . 62 8 8 ASN HD21 H 7.723 0.000 . 63 8 8 ASN HD22 H 6.985 0.000 . 64 8 8 ASN CA C 53.774 0.000 . 65 8 8 ASN CB C 37.621 0.007 . 66 8 8 ASN N N 115.192 0.000 . 67 9 9 PHE H H 7.780 0.000 . 68 9 9 PHE HA H 4.318 0.000 . 69 9 9 PHE HB2 H 2.748 0.001 . 70 9 9 PHE HB3 H 3.157 0.001 . 71 9 9 PHE HD1 H 6.801 0.001 . 72 9 9 PHE HD2 H 6.801 0.001 . 73 9 9 PHE HE1 H 7.006 0.001 . 74 9 9 PHE HE2 H 7.006 0.001 . 75 9 9 PHE CA C 58.056 0.000 . 76 9 9 PHE CB C 41.116 0.000 . 77 9 9 PHE N N 121.936 0.000 . 78 10 10 ASP H H 8.034 0.000 . 79 10 10 ASP HA H 4.874 0.000 . 80 10 10 ASP HB2 H 2.800 0.006 . 81 10 10 ASP HB3 H 2.359 0.001 . 82 10 10 ASP CA C 52.039 0.000 . 83 10 10 ASP CB C 38.071 0.000 . 84 11 11 CYS H H 8.540 0.000 . 85 11 11 CYS HA H 4.736 0.000 . 86 11 11 CYS HB2 H 3.034 0.001 . 87 11 11 CYS HB3 H 2.934 0.002 . 88 11 11 CYS CB C 42.171 0.015 . 89 11 11 CYS N N 125.299 0.000 . 90 12 12 ARG H H 8.691 0.000 . 91 12 12 ARG HA H 3.980 0.000 . 92 12 12 ARG HB2 H 1.977 0.000 . 93 12 12 ARG HB3 H 1.900 0.000 . 94 12 12 ARG HG2 H 1.827 0.000 . 95 12 12 ARG HG3 H 1.670 0.000 . 96 12 12 ARG HD2 H 3.220 0.000 . 97 12 12 ARG HD3 H 3.220 0.000 . 98 12 12 ARG HE H 7.315 0.000 . 99 12 12 ARG CA C 59.718 0.000 . 100 12 12 ARG CB C 29.165 0.009 . 101 12 12 ARG CG C 27.499 0.006 . 102 12 12 ARG N N 121.669 0.000 . 103 13 13 ARG H H 7.664 0.000 . 104 13 13 ARG HA H 3.896 0.003 . 105 13 13 ARG HB2 H 1.750 0.001 . 106 13 13 ARG HB3 H 1.750 0.001 . 107 13 13 ARG HG2 H 1.608 0.001 . 108 13 13 ARG HG3 H 1.500 0.001 . 109 13 13 ARG HD2 H 3.145 0.000 . 110 13 13 ARG HD3 H 3.145 0.000 . 111 13 13 ARG HE H 7.171 0.000 . 112 13 13 ARG CA C 59.011 0.000 . 113 13 13 ARG CB C 30.202 0.000 . 114 13 13 ARG CG C 27.079 0.032 . 115 13 13 ARG N N 121.192 0.000 . 116 14 14 SER H H 7.383 0.000 . 117 14 14 SER HA H 4.268 0.001 . 118 14 14 SER HB2 H 4.328 0.000 . 119 14 14 SER HB3 H 4.131 0.001 . 120 14 14 SER CA C 63.994 0.000 . 121 14 14 SER CB C 63.905 0.000 . 122 14 14 SER N N 116.634 0.000 . 123 15 15 LEU H H 8.332 0.000 . 124 15 15 LEU HA H 4.225 0.000 . 125 15 15 LEU HB2 H 1.457 0.002 . 126 15 15 LEU HB3 H 1.995 0.001 . 127 15 15 LEU HG H 1.458 0.002 . 128 15 15 LEU CA C 57.929 0.000 . 129 15 15 LEU N N 122.480 0.000 . 130 16 16 ARG H H 8.012 0.000 . 131 16 16 ARG HA H 4.065 0.000 . 132 16 16 ARG HB2 H 1.954 0.001 . 133 16 16 ARG HB3 H 1.954 0.001 . 134 16 16 ARG HG2 H 1.801 0.001 . 135 16 16 ARG HG3 H 1.707 0.001 . 136 16 16 ARG HD2 H 3.206 0.000 . 137 16 16 ARG HD3 H 3.206 0.000 . 138 16 16 ARG HE H 7.295 0.000 . 139 16 16 ARG CA C 58.821 0.000 . 140 16 16 ARG CB C 30.029 0.000 . 141 16 16 ARG CG C 27.492 0.006 . 142 16 16 ARG N N 120.318 0.000 . 143 17 17 ASN H H 8.132 0.000 . 144 17 17 ASN HA H 4.728 0.000 . 145 17 17 ASN HB2 H 2.983 0.001 . 146 17 17 ASN HB3 H 2.863 0.001 . 147 17 17 ASN HD21 H 7.766 0.000 . 148 17 17 ASN HD22 H 6.706 0.000 . 149 17 17 ASN CA C 55.163 0.000 . 150 17 17 ASN CB C 38.919 0.000 . 151 17 17 ASN N N 115.991 0.000 . 152 18 18 GLY H H 7.694 0.001 . 153 18 18 GLY HA2 H 4.057 0.001 . 154 18 18 GLY HA3 H 4.357 0.000 . 155 18 18 GLY CA C 45.875 0.000 . 156 18 18 GLY N N 106.357 0.000 . 157 19 19 ASP H H 8.429 0.001 . 158 19 19 ASP HA H 4.365 0.000 . 159 19 19 ASP HB2 H 2.883 0.001 . 160 19 19 ASP HB3 H 2.780 0.002 . 161 19 19 ASP CA C 57.556 0.000 . 162 19 19 ASP CB C 41.169 0.000 . 163 19 19 ASP N N 120.315 0.000 . 164 20 20 CYS H H 8.246 0.002 . 165 20 20 CYS HA H 4.259 0.000 . 166 20 20 CYS HB2 H 2.961 0.001 . 167 20 20 CYS HB3 H 2.898 0.002 . 168 20 20 CYS CA C 55.040 0.000 . 169 20 20 CYS CB C 38.041 0.006 . 170 20 20 CYS N N 112.361 0.000 . 171 21 21 ASP H H 7.442 0.001 . 172 21 21 ASP HA H 4.998 0.002 . 173 21 21 ASP HB2 H 3.017 0.001 . 174 21 21 ASP HB3 H 2.665 0.002 . 175 21 21 ASP CA C 52.060 0.000 . 176 21 21 ASP CB C 39.546 0.000 . 177 21 21 ASP N N 113.818 0.000 . 178 22 22 ASN H H 7.200 0.001 . 179 22 22 ASN HA H 4.842 0.002 . 180 22 22 ASN HB2 H 3.044 0.001 . 181 22 22 ASN HB3 H 2.910 0.001 . 182 22 22 ASN HD21 H 8.035 0.001 . 183 22 22 ASN HD22 H 7.158 0.002 . 184 22 22 ASN CA C 55.059 0.000 . 185 22 22 ASN CB C 39.567 0.016 . 186 23 23 ASP H H 9.424 0.001 . 187 23 23 ASP HA H 4.418 0.000 . 188 23 23 ASP HB2 H 2.938 0.002 . 189 23 23 ASP HB3 H 2.938 0.002 . 190 23 23 ASP CA C 56.471 0.000 . 191 23 23 ASP CB C 33.848 0.000 . 192 23 23 ASP N N 124.273 0.000 . 193 24 24 ASP H H 8.506 0.001 . 194 24 24 ASP HA H 4.730 0.000 . 195 24 24 ASP HB2 H 2.920 0.001 . 196 24 24 ASP HB3 H 2.861 0.001 . 197 24 24 ASP CA C 53.216 0.000 . 198 24 24 ASP CB C 39.054 0.005 . 199 24 24 ASP N N 117.345 0.000 . 200 25 25 LYS H H 8.057 0.001 . 201 25 25 LYS HA H 4.793 0.006 . 202 25 25 LYS HB2 H 2.172 0.002 . 203 25 25 LYS HB3 H 2.113 0.001 . 204 25 25 LYS HG2 H 1.353 0.001 . 205 25 25 LYS HG3 H 1.353 0.001 . 206 25 25 LYS CB C 34.196 0.000 . 207 25 25 LYS CG C 25.174 0.000 . 208 25 25 LYS N N 117.663 0.000 . 209 26 26 LEU H H 7.261 0.001 . 210 26 26 LEU HA H 4.074 0.000 . 211 26 26 LEU HB2 H 1.728 0.001 . 212 26 26 LEU HB3 H 1.557 0.001 . 213 26 26 LEU HG H 1.549 0.001 . 214 26 26 LEU HD1 H 0.861 0.001 . 215 26 26 LEU HD2 H 0.836 0.001 . 216 26 26 LEU CA C 59.007 0.000 . 217 27 27 LEU H H 8.316 0.001 . 218 27 27 LEU HA H 4.034 0.000 . 219 27 27 LEU HB2 H 1.725 0.001 . 220 27 27 LEU HB3 H 1.604 0.001 . 221 27 27 LEU HG H 1.518 0.002 . 222 27 27 LEU HD1 H 0.840 0.001 . 223 27 27 LEU HD2 H 0.903 0.001 . 224 27 27 LEU CA C 57.906 0.000 . 225 27 27 LEU N N 119.590 0.000 . 226 28 28 GLU H H 7.986 0.001 . 227 28 28 GLU HA H 4.093 0.000 . 228 28 28 GLU HB2 H 2.238 0.002 . 229 28 28 GLU HB3 H 2.192 0.001 . 230 28 28 GLU HG2 H 2.573 0.001 . 231 28 28 GLU HG3 H 2.426 0.001 . 232 28 28 GLU CA C 55.103 0.000 . 233 28 28 GLU CB C 28.263 0.000 . 234 28 28 GLU CG C 33.699 0.005 . 235 28 28 GLU N N 119.107 0.000 . 236 29 29 MET H H 9.093 0.001 . 237 29 29 MET HA H 4.462 0.000 . 238 29 29 MET HB2 H 2.432 0.001 . 239 29 29 MET HB3 H 2.432 0.001 . 240 29 29 MET HG2 H 2.913 0.004 . 241 29 29 MET HG3 H 2.913 0.004 . 242 29 29 MET HE H 2.154 0.000 . 243 29 29 MET CA C 56.931 0.000 . 244 29 29 MET CB C 34.804 0.008 . 245 29 29 MET N N 118.565 0.000 . 246 30 30 GLY H H 8.455 0.001 . 247 30 30 GLY HA2 H 3.623 0.001 . 248 30 30 GLY HA3 H 3.779 0.000 . 249 30 30 GLY CA C 46.630 0.000 . 250 30 30 GLY N N 106.596 0.000 . 251 31 31 TYR H H 7.269 0.001 . 252 31 31 TYR HA H 4.390 0.000 . 253 31 31 TYR HB2 H 2.800 0.001 . 254 31 31 TYR HB3 H 2.604 0.001 . 255 31 31 TYR HD1 H 6.274 0.003 . 256 31 31 TYR HD2 H 6.274 0.003 . 257 31 31 TYR HE1 H 6.545 0.001 . 258 31 31 TYR HE2 H 6.545 0.001 . 259 31 31 TYR CA C 56.282 0.000 . 260 32 32 TYR H H 8.370 0.001 . 261 32 32 TYR HA H 4.199 0.000 . 262 32 32 TYR HB2 H 2.323 0.001 . 263 32 32 TYR HB3 H 2.122 0.001 . 264 32 32 TYR HD1 H 6.814 0.001 . 265 32 32 TYR HD2 H 6.814 0.001 . 266 32 32 TYR HE1 H 6.881 0.001 . 267 32 32 TYR HE2 H 6.881 0.001 . 268 32 32 TYR CA C 58.207 0.000 . 269 32 32 TYR N N 114.324 0.000 . 270 33 33 CYS H H 8.285 0.000 . 271 33 33 CYS HA H 5.857 0.000 . 272 33 33 CYS HB2 H 3.367 0.000 . 273 33 33 CYS HB3 H 3.033 0.001 . 274 33 33 CYS CA C 52.623 0.000 . 275 33 33 CYS CB C 42.350 0.000 . 276 33 33 CYS N N 114.740 0.000 . 277 34 34 PRO HA H 4.131 0.000 . 278 34 34 PRO HB2 H 2.385 0.002 . 279 34 34 PRO HB3 H 2.076 0.001 . 280 34 34 PRO HG2 H 1.669 0.000 . 281 34 34 PRO HG3 H 2.121 0.002 . 282 34 34 PRO HD2 H 3.714 0.001 . 283 34 34 PRO HD3 H 3.318 0.001 . 284 34 34 PRO CA C 66.434 0.000 . 285 34 34 PRO CB C 30.852 0.000 . 286 34 34 PRO CG C 29.344 0.000 . 287 35 35 VAL H H 7.748 0.000 . 288 35 35 VAL HA H 3.881 0.000 . 289 35 35 VAL HB H 2.001 0.000 . 290 35 35 VAL CA C 65.514 0.000 . 291 35 35 VAL CB C 31.334 0.000 . 292 35 35 VAL N N 119.222 0.000 . 293 36 36 THR H H 9.399 0.000 . 294 36 36 THR HA H 3.931 0.000 . 295 36 36 THR HB H 3.772 0.001 . 296 36 36 THR HG2 H 1.097 0.002 . 297 36 36 THR CA C 68.404 0.000 . 298 36 36 THR CB C 68.404 0.000 . 299 36 36 THR N N 122.743 0.000 . 300 37 37 CYS H H 8.199 0.001 . 301 37 37 CYS HA H 4.678 0.000 . 302 37 37 CYS HB2 H 2.532 0.001 . 303 37 37 CYS HB3 H 1.929 0.002 . 304 37 37 CYS N N 111.474 0.000 . 305 38 38 GLY H H 7.544 0.001 . 306 38 38 GLY HA2 H 3.914 0.001 . 307 38 38 GLY HA3 H 3.982 0.000 . 308 38 38 GLY CA C 46.553 0.000 . 309 38 38 GLY N N 108.101 0.000 . 310 39 39 PHE H H 8.675 0.001 . 311 39 39 PHE HA H 4.846 0.000 . 312 39 39 PHE HB2 H 2.898 0.001 . 313 39 39 PHE HB3 H 3.499 0.001 . 314 39 39 PHE HD1 H 6.985 0.001 . 315 39 39 PHE HD2 H 6.985 0.001 . 316 39 39 PHE HE1 H 7.171 0.001 . 317 39 39 PHE HE2 H 7.171 0.001 . 318 39 39 PHE CA C 55.509 0.000 . 319 39 39 PHE N N 118.758 0.000 . 320 40 40 CYS HA H 4.715 0.000 . 321 40 40 CYS HB2 H 3.280 0.001 . 322 40 40 CYS HB3 H 3.149 0.001 . 323 40 40 CYS CA C 55.484 0.000 . 324 40 40 CYS CB C 43.550 0.006 . 325 40 40 CYS N N 116.643 0.000 . 326 41 41 NH2 HN1 H 7.989 0.001 . stop_ save_