data_30525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Engineered Cystine Knot Protein 2.5F ; _BMRB_accession_number 30525 _BMRB_flat_file_name bmr30525.str _Entry_type original _Submission_date 2018-09-29 _Accession_date 2018-09-29 _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 Cochran F. V. . 2 Cochran J. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 167 "13C chemical shifts" 116 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-24 original BMRB . stop_ _Original_release_date 2018-10-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of Engineered Cystine Knot Protein 2.5F ; _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 Cochran F. V. . 2 Cochran J. R. . stop_ _Journal_abbreviation 'To be published' _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 'Engineered Cystine Knot Protein 2.5F' _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 3297.683 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GCPRPRGDNPPLTCSQDSDC LAGCVCGPNGFCG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 PRO 4 ARG 5 PRO 6 ARG 7 GLY 8 ASP 9 ASN 10 PRO 11 PRO 12 LEU 13 THR 14 CYS 15 SER 16 GLN 17 ASP 18 SER 19 ASP 20 CYS 21 LEU 22 ALA 23 GLY 24 CYS 25 VAL 26 CYS 27 GLY 28 PRO 29 ASN 30 GLY 31 PHE 32 CYS 33 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 . 32630 . . . . 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '400 uM [U-13C; U-15N] 2.5F, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'YASARA Biosciences GmbH' . . 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 SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 600 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_GHNCO_LRA_11 _Saveframe_category NMR_applied_experiment _Experiment_name GHNCO_LRA _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 'ionic strength' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 288 . 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 0.00 external indirect . . . 0.25145 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101323 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-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' GHNCO_LRA 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 GLY HA2 H 3.838 0.000 2 2 1 1 GLY HA3 H 3.744 0.000 2 3 1 1 GLY C C 168.999 0.000 1 4 1 1 GLY CA C 43.186 0.000 1 5 2 2 CYS H H 8.798 0.000 1 6 2 2 CYS HA H 4.890 0.000 1 7 2 2 CYS HB2 H 3.100 0.000 2 8 2 2 CYS HB3 H 2.850 0.000 2 9 2 2 CYS CA C 52.558 0.000 1 10 2 2 CYS CB C 41.086 0.000 1 11 2 2 CYS N N 121.036 0.000 1 12 3 3 PRO HA H 4.333 0.000 1 13 3 3 PRO HB2 H 2.215 0.000 2 14 3 3 PRO HB3 H 1.800 0.000 2 15 3 3 PRO HG2 H 2.040 0.000 2 16 3 3 PRO HG3 H 1.965 0.000 2 17 3 3 PRO HD2 H 4.078 0.000 2 18 3 3 PRO HD3 H 3.715 0.000 2 19 3 3 PRO C C 175.783 0.000 1 20 3 3 PRO CA C 63.048 0.000 1 21 3 3 PRO CB C 31.983 0.000 1 22 3 3 PRO CG C 27.598 0.000 1 23 3 3 PRO CD C 51.613 0.000 1 24 4 4 ARG H H 8.349 0.000 1 25 4 4 ARG HA H 4.530 0.000 1 26 4 4 ARG HB2 H 1.800 0.000 2 27 4 4 ARG HB3 H 1.685 0.000 2 28 4 4 ARG HG2 H 1.716 0.000 1 29 4 4 ARG HG3 H 1.716 0.000 1 30 4 4 ARG HD2 H 3.193 0.000 1 31 4 4 ARG HD3 H 3.193 0.000 1 32 4 4 ARG CA C 53.752 0.000 1 33 4 4 ARG CB C 29.852 0.000 1 34 4 4 ARG CG C 26.780 0.000 1 35 4 4 ARG CD C 43.130 0.000 1 36 4 4 ARG N N 122.960 0.000 1 37 5 5 PRO HA H 4.365 0.000 1 38 5 5 PRO HB2 H 2.189 0.000 1 39 5 5 PRO HB3 H 2.189 0.000 1 40 5 5 PRO HG2 H 1.901 0.000 1 41 5 5 PRO HG3 H 1.901 0.000 1 42 5 5 PRO HD2 H 3.867 0.000 2 43 5 5 PRO HD3 H 3.535 0.000 2 44 5 5 PRO C C 176.386 0.000 1 45 5 5 PRO CA C 62.756 0.000 1 46 5 5 PRO CB C 32.462 0.000 1 47 5 5 PRO CG C 27.510 0.000 1 48 5 5 PRO CD C 50.602 0.000 1 49 6 6 ARG H H 8.508 0.000 1 50 6 6 ARG HA H 4.294 0.000 1 51 6 6 ARG HB2 H 1.810 0.000 2 52 6 6 ARG HB3 H 1.730 0.000 2 53 6 6 ARG HG2 H 1.665 0.000 2 54 6 6 ARG HG3 H 1.604 0.000 2 55 6 6 ARG HD2 H 3.179 0.000 1 56 6 6 ARG HD3 H 3.179 0.000 1 57 6 6 ARG C C 177.180 0.000 1 58 6 6 ARG CA C 55.826 0.001 1 59 6 6 ARG CB C 31.126 0.000 1 60 6 6 ARG CG C 27.095 0.000 1 61 6 6 ARG CD C 43.224 0.000 1 62 6 6 ARG N N 121.307 0.000 1 63 7 7 GLY H H 8.559 0.000 1 64 7 7 GLY HA2 H 3.912 0.000 2 65 7 7 GLY HA3 H 3.768 0.000 2 66 7 7 GLY C C 174.113 0.000 1 67 7 7 GLY CA C 46.045 0.004 1 68 7 7 GLY N N 110.679 0.000 1 69 8 8 ASP H H 8.467 0.000 1 70 8 8 ASP HA H 4.600 0.000 1 71 8 8 ASP HB2 H 2.693 0.000 2 72 8 8 ASP HB3 H 2.586 0.000 2 73 8 8 ASP C C 175.771 0.000 1 74 8 8 ASP CA C 53.742 0.001 1 75 8 8 ASP CB C 40.288 0.033 1 76 8 8 ASP N N 121.286 0.000 1 77 9 9 ASN H H 7.924 0.000 1 78 9 9 ASN HA H 4.840 0.000 1 79 9 9 ASN HB2 H 2.725 0.000 2 80 9 9 ASN HB3 H 2.669 0.000 2 81 9 9 ASN HD21 H 7.554 0.000 2 82 9 9 ASN HD22 H 6.959 0.000 2 83 9 9 ASN CA C 51.868 0.000 1 84 9 9 ASN CB C 38.803 0.000 1 85 9 9 ASN N N 119.512 0.000 1 86 9 9 ASN ND2 N 113.545 0.000 1 87 10 10 PRO HA H 4.668 0.000 1 88 10 10 PRO HB2 H 2.257 0.000 2 89 10 10 PRO HB3 H 1.970 0.000 2 90 10 10 PRO HG2 H 2.005 0.000 1 91 10 10 PRO HG3 H 2.005 0.000 1 92 10 10 PRO HD2 H 3.771 0.008 2 93 10 10 PRO HD3 H 3.656 0.007 2 94 10 10 PRO CA C 61.374 0.000 1 95 10 10 PRO CB C 30.655 0.000 1 96 10 10 PRO CG C 27.100 0.000 1 97 10 10 PRO CD C 50.320 0.000 1 98 11 11 PRO HA H 4.378 0.000 1 99 11 11 PRO HB2 H 2.248 0.000 2 100 11 11 PRO HB3 H 1.888 0.000 2 101 11 11 PRO HG2 H 1.766 0.000 1 102 11 11 PRO HG3 H 1.766 0.000 1 103 11 11 PRO HD2 H 3.619 0.008 2 104 11 11 PRO HD3 H 3.379 0.007 2 105 11 11 PRO C C 175.856 0.000 1 106 11 11 PRO CA C 62.334 0.000 1 107 11 11 PRO CB C 32.359 0.000 1 108 11 11 PRO CG C 27.210 0.000 1 109 11 11 PRO CD C 50.082 0.000 1 110 12 12 LEU H H 8.532 0.000 1 111 12 12 LEU HA H 4.388 0.000 1 112 12 12 LEU HB2 H 1.632 0.000 2 113 12 12 LEU HB3 H 1.602 0.000 2 114 12 12 LEU HG H 1.782 0.000 1 115 12 12 LEU HD1 H 1.004 0.024 2 116 12 12 LEU HD2 H 0.963 0.024 2 117 12 12 LEU C C 177.038 0.000 1 118 12 12 LEU CA C 55.066 0.001 1 119 12 12 LEU CB C 43.204 0.003 1 120 12 12 LEU CG C 26.872 0.000 1 121 12 12 LEU CD1 C 25.026 0.000 1 122 12 12 LEU CD2 C 23.660 0.000 1 123 12 12 LEU N N 122.318 0.000 1 124 13 13 THR H H 7.875 0.000 1 125 13 13 THR HA H 4.620 0.000 1 126 13 13 THR HB H 4.127 0.000 1 127 13 13 THR HG2 H 1.068 0.000 1 128 13 13 THR C C 173.759 0.000 1 129 13 13 THR CA C 61.119 0.003 1 130 13 13 THR CB C 70.317 0.002 1 131 13 13 THR CG2 C 22.526 0.000 1 132 13 13 THR N N 113.973 0.000 1 133 14 14 CYS H H 8.117 0.000 1 134 14 14 CYS HA H 4.910 0.000 1 135 14 14 CYS HB2 H 3.122 0.010 1 136 14 14 CYS HB3 H 3.186 0.009 1 137 14 14 CYS C C 172.859 0.000 1 138 14 14 CYS CA C 53.976 0.004 1 139 14 14 CYS CB C 47.736 0.005 1 140 14 14 CYS N N 114.868 0.000 1 141 15 15 SER H H 9.470 0.000 1 142 15 15 SER HA H 4.535 0.000 1 143 15 15 SER HB2 H 3.833 0.000 1 144 15 15 SER HB3 H 3.791 0.000 1 145 15 15 SER C C 173.236 0.000 1 146 15 15 SER CA C 58.886 0.002 1 147 15 15 SER CB C 65.024 0.009 1 148 15 15 SER N N 113.677 0.000 1 149 16 16 GLN H H 8.038 0.000 1 150 16 16 GLN HA H 4.741 0.000 1 151 16 16 GLN HB2 H 2.220 0.028 2 152 16 16 GLN HB3 H 2.016 0.028 2 153 16 16 GLN HG2 H 2.166 0.008 1 154 16 16 GLN HG3 H 2.166 0.008 1 155 16 16 GLN HE21 H 7.630 0.000 2 156 16 16 GLN HE22 H 6.701 0.000 2 157 16 16 GLN C C 176.326 0.000 1 158 16 16 GLN CA C 53.858 0.004 1 159 16 16 GLN CB C 31.288 0.005 1 160 16 16 GLN CG C 31.964 0.000 1 161 16 16 GLN N N 118.459 0.000 1 162 16 16 GLN NE2 N 112.724 0.000 1 163 17 17 ASP H H 9.161 0.000 1 164 17 17 ASP HA H 4.094 0.000 1 165 17 17 ASP HB2 H 2.756 0.000 2 166 17 17 ASP HB3 H 2.661 0.000 2 167 17 17 ASP C C 178.387 0.000 1 168 17 17 ASP CA C 58.969 0.043 1 169 17 17 ASP CB C 39.587 0.003 1 170 17 17 ASP N N 124.026 0.000 1 171 18 18 SER H H 8.367 0.000 1 172 18 18 SER HA H 4.212 0.000 1 173 18 18 SER HB2 H 4.071 0.000 2 174 18 18 SER HB3 H 3.783 0.000 2 175 18 18 SER C C 175.037 0.000 1 176 18 18 SER CA C 60.097 0.001 1 177 18 18 SER CB C 62.115 0.025 1 178 18 18 SER N N 112.078 0.000 1 179 19 19 ASP H H 7.657 0.000 1 180 19 19 ASP HA H 4.560 0.000 1 181 19 19 ASP HB2 H 2.971 0.000 1 182 19 19 ASP HB3 H 2.971 0.000 1 183 19 19 ASP C C 176.265 0.000 1 184 19 19 ASP CA C 56.046 0.035 1 185 19 19 ASP CB C 42.098 0.027 1 186 19 19 ASP N N 120.585 0.000 1 187 20 20 CYS H H 7.844 0.000 1 188 20 20 CYS HA H 4.850 0.000 1 189 20 20 CYS HB2 H 3.117 0.000 2 190 20 20 CYS HB3 H 2.760 0.000 2 191 20 20 CYS C C 174.575 0.000 1 192 20 20 CYS CA C 52.205 0.003 1 193 20 20 CYS CB C 40.173 0.006 1 194 20 20 CYS N N 117.188 0.000 1 195 21 21 LEU H H 8.358 0.000 1 196 21 21 LEU HA H 4.179 0.000 1 197 21 21 LEU HB2 H 1.651 0.000 2 198 21 21 LEU HB3 H 1.482 0.000 2 199 21 21 LEU HG H 1.765 0.000 1 200 21 21 LEU HD1 H 0.892 0.024 2 201 21 21 LEU HD2 H 0.870 0.024 2 202 21 21 LEU C C 176.581 0.000 1 203 21 21 LEU CA C 54.959 0.044 1 204 21 21 LEU CB C 42.454 0.003 1 205 21 21 LEU CG C 26.911 0.000 1 206 21 21 LEU CD1 C 25.414 0.000 1 207 21 21 LEU CD2 C 22.462 0.000 1 208 21 21 LEU N N 120.819 0.000 1 209 22 22 ALA H H 8.078 0.000 1 210 22 22 ALA HA H 4.047 0.000 1 211 22 22 ALA HB H 1.334 0.000 1 212 22 22 ALA C C 178.282 0.000 1 213 22 22 ALA CA C 53.884 0.004 1 214 22 22 ALA CB C 18.096 0.008 1 215 22 22 ALA N N 121.532 0.000 1 216 23 23 GLY H H 8.581 0.000 1 217 23 23 GLY HA2 H 4.470 0.000 1 218 23 23 GLY HA3 H 3.508 0.000 1 219 23 23 GLY C C 174.305 0.000 1 220 23 23 GLY CA C 44.496 0.006 1 221 23 23 GLY N N 110.212 0.000 1 222 24 24 CYS H H 8.341 0.000 1 223 24 24 CYS HA H 4.840 0.000 1 224 24 24 CYS HB2 H 3.504 0.000 1 225 24 24 CYS HB3 H 3.089 0.000 1 226 24 24 CYS C C 172.778 0.000 1 227 24 24 CYS CA C 55.092 0.006 1 228 24 24 CYS CB C 46.231 0.006 1 229 24 24 CYS N N 119.067 0.000 1 230 25 25 VAL H H 9.339 0.000 1 231 25 25 VAL HA H 4.360 0.000 1 232 25 25 VAL HB H 2.110 0.000 1 233 25 25 VAL HG1 H 0.784 0.000 2 234 25 25 VAL HG2 H 0.738 0.000 2 235 25 25 VAL C C 175.246 0.000 1 236 25 25 VAL CA C 59.418 0.019 1 237 25 25 VAL CB C 34.936 0.017 1 238 25 25 VAL CG1 C 21.585 0.001 1 239 25 25 VAL CG2 C 18.605 0.000 1 240 25 25 VAL N N 115.596 0.000 1 241 26 26 CYS H H 9.338 0.000 1 242 26 26 CYS HA H 4.810 0.000 1 243 26 26 CYS HB2 H 2.846 0.000 2 244 26 26 CYS HB3 H 2.414 0.000 2 245 26 26 CYS C C 174.966 0.000 1 246 26 26 CYS CA C 55.262 0.015 1 247 26 26 CYS CB C 38.635 0.017 1 248 26 26 CYS N N 123.416 0.000 1 249 27 27 GLY H H 8.296 0.000 1 250 27 27 GLY HA2 H 4.120 0.000 1 251 27 27 GLY HA3 H 4.350 0.000 1 252 27 27 GLY CA C 45.377 0.000 1 253 27 27 GLY N N 117.828 0.000 1 254 28 28 PRO HA H 4.359 0.000 1 255 28 28 PRO HB2 H 1.964 0.000 1 256 28 28 PRO HB3 H 2.318 0.000 1 257 28 28 PRO HG2 H 2.042 0.000 2 258 28 28 PRO HG3 H 1.965 0.000 2 259 28 28 PRO HD2 H 3.734 0.000 2 260 28 28 PRO HD3 H 3.659 0.000 2 261 28 28 PRO C C 176.696 0.000 1 262 28 28 PRO CA C 64.422 0.000 1 263 28 28 PRO CB C 31.593 0.000 1 264 28 28 PRO CG C 27.133 0.000 1 265 28 28 PRO CD C 49.879 0.000 1 266 29 29 ASN H H 8.006 0.000 1 267 29 29 ASN HA H 4.660 0.000 1 268 29 29 ASN HB2 H 3.075 0.000 2 269 29 29 ASN HB3 H 2.962 0.000 2 270 29 29 ASN HD21 H 7.704 0.000 2 271 29 29 ASN HD22 H 6.983 0.000 2 272 29 29 ASN C C 175.387 0.000 1 273 29 29 ASN CA C 52.323 0.017 1 274 29 29 ASN CB C 37.738 0.016 1 275 29 29 ASN N N 114.044 0.000 1 276 29 29 ASN ND2 N 111.625 0.000 1 277 30 30 GLY H H 8.183 0.000 1 278 30 30 GLY HA2 H 3.831 0.000 2 279 30 30 GLY HA3 H 3.606 0.000 2 280 30 30 GLY C C 173.768 0.000 1 281 30 30 GLY CA C 46.608 0.011 1 282 30 30 GLY N N 106.806 0.000 1 283 31 31 PHE H H 7.064 0.000 1 284 31 31 PHE HA H 5.339 0.000 1 285 31 31 PHE HB2 H 2.644 0.000 1 286 31 31 PHE HB3 H 2.952 0.000 1 287 31 31 PHE HD1 H 6.890 0.000 1 288 31 31 PHE HD2 H 6.890 0.000 1 289 31 31 PHE HE1 H 7.250 0.000 1 290 31 31 PHE HE2 H 7.250 0.000 1 291 31 31 PHE HZ H 7.226 0.000 1 292 31 31 PHE C C 176.772 0.000 1 293 31 31 PHE CA C 56.037 0.000 1 294 31 31 PHE CB C 42.332 0.000 1 295 31 31 PHE CD1 C 130.000 0.000 1 296 31 31 PHE CD2 C 130.000 0.000 1 297 31 31 PHE CE1 C 129.300 0.000 1 298 31 31 PHE CE2 C 129.300 0.000 1 299 31 31 PHE CZ C 127.583 0.000 1 300 31 31 PHE N N 114.333 0.000 1 301 32 32 CYS H H 8.805 0.000 1 302 32 32 CYS HA H 5.042 0.000 1 303 32 32 CYS HB2 H 2.934 0.000 1 304 32 32 CYS HB3 H 2.934 0.000 1 305 32 32 CYS C C 175.847 0.000 1 306 32 32 CYS CA C 55.572 0.000 1 307 32 32 CYS CB C 42.373 0.000 1 308 32 32 CYS N N 123.580 0.000 1 309 33 33 GLY H H 9.171 0.000 1 310 33 33 GLY HA2 H 4.120 0.000 2 311 33 33 GLY HA3 H 3.817 0.000 2 312 33 33 GLY CA C 47.848 0.000 1 313 33 33 GLY N N 117.484 0.000 1 stop_ save_