data_19205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Engineered Cystine Knot Protein 2.5D ; _BMRB_accession_number 19205 _BMRB_flat_file_name bmr19205.str _Entry_type original _Submission_date 2013-04-30 _Accession_date 2013-04-30 _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 Frank . . 2 Das Rhiju . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 160 "13C chemical shifts" 114 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 original author . stop_ _Original_release_date 2014-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Challenging the state of the art in protein structure prediction: Highlights of experimental target structures for the 10th Critical Assessment of Techniques for Protein Structure Prediction Experiment CASP10 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24318984 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kryshtafovych Andriy . . 2 Moult John . . 3 Bales Patrick . . 4 Bazan 'J. Fernando' . . 5 Biasini Marco . . 6 Burgin Alex . . 7 Chen Chen . . 8 Cochran Frank V. . 9 Craig Timothy K. . 10 Das Rhiju . . 11 Fass Deborah . . 12 Garcia-Doval Carmela . . 13 Herzberg Osnat . . 14 Lorimer Donald . . 15 Luecke Hartmut . . 16 Ma Xiaolei . . 17 Nelson Daniel C. . 18 'van Raaij' Mark J. . 19 Rohwer Forest . . 20 Segall Anca . . 21 Seguritan Victor . . 22 Zeth Kornelius . . 23 Schwede Torsten . . stop_ _Journal_abbreviation Proteins _Journal_volume 82 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26 _Page_last 42 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Engineered Cystine Knot Protein 2.5D' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Engineered Cystine Knot Protein 2.5D' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3250.559 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GCPQGRGDWAPTSCSQDSDC LAGCVCGPNGFCG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 PRO 4 GLN 5 GLY 6 ARG 7 GLY 8 ASP 9 TRP 10 ALA 11 PRO 12 THR 13 SER 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 2014-05-25 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 2M7T "Solution Nmr Structure Of Engineered Cystine Knot Protein 2.5d" 100.00 33 100.00 100.00 1.55e-13 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 . . . . artificial gene 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 'recombinant technology' . Escherichia coli BL21(DE3) pET-32 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 $entity 300 uM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_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_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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_ save_ghnco_LRA_10 _Saveframe_category NMR_applied_experiment _Experiment_name ghnco_LRA _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCO' '2D 1H-13C HSQC 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 'Engineered Cystine Knot Protein 2.5D' _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 3.848 0.000 2 2 1 1 GLY HA3 H 3.769 0.000 2 3 1 1 GLY C C 169.151 0.000 1 4 1 1 GLY CA C 43.182 0.020 1 5 2 2 CYS H H 8.866 0.018 1 6 2 2 CYS HA H 4.873 0.002 1 7 2 2 CYS HB2 H 2.934 0.000 1 8 2 2 CYS HB3 H 3.165 0.000 1 9 2 2 CYS CA C 53.145 0.000 1 10 2 2 CYS CB C 41.921 0.000 1 11 2 2 CYS N N 120.511 0.018 1 12 3 3 PRO HA H 4.298 0.002 1 13 3 3 PRO HB2 H 2.100 0.000 2 14 3 3 PRO HB3 H 1.634 0.000 2 15 3 3 PRO HG2 H 1.773 0.000 1 16 3 3 PRO HG3 H 1.927 0.000 1 17 3 3 PRO HD2 H 3.969 0.000 2 18 3 3 PRO HD3 H 3.642 0.000 2 19 3 3 PRO C C 176.294 0.000 1 20 3 3 PRO CA C 63.774 0.072 1 21 3 3 PRO CB C 31.891 0.050 1 22 3 3 PRO CG C 27.252 0.004 1 23 3 3 PRO CD C 51.374 0.036 1 24 4 4 GLN H H 7.648 0.012 1 25 4 4 GLN HA H 3.894 0.008 1 26 4 4 GLN HB2 H 1.811 0.000 1 27 4 4 GLN HB3 H 1.767 0.000 1 28 4 4 GLN HG2 H 2.045 0.000 1 29 4 4 GLN HG3 H 2.110 0.000 1 30 4 4 GLN HE21 H 7.292 0.000 2 31 4 4 GLN HE22 H 6.987 0.000 2 32 4 4 GLN C C 176.143 0.000 1 33 4 4 GLN CA C 56.173 0.030 1 34 4 4 GLN CB C 29.568 0.097 1 35 4 4 GLN CG C 34.600 0.054 1 36 4 4 GLN N N 118.141 0.007 1 37 4 4 GLN NE2 N 112.500 0.000 1 38 5 5 GLY H H 7.759 0.013 1 39 5 5 GLY HA2 H 3.928 0.003 2 40 5 5 GLY HA3 H 3.742 0.007 2 41 5 5 GLY C C 173.733 0.000 1 42 5 5 GLY CA C 45.257 0.029 1 43 5 5 GLY N N 108.656 0.018 1 44 6 6 ARG H H 7.865 0.014 1 45 6 6 ARG HA H 4.389 0.005 1 46 6 6 ARG HB2 H 1.860 0.000 2 47 6 6 ARG HB3 H 1.668 0.000 2 48 6 6 ARG HG2 H 1.534 0.000 1 49 6 6 ARG HG3 H 1.534 0.000 1 50 6 6 ARG HD2 H 3.089 0.000 2 51 6 6 ARG HD3 H 3.014 0.000 2 52 6 6 ARG C C 176.780 0.000 1 53 6 6 ARG CA C 55.538 0.037 1 54 6 6 ARG CB C 31.543 0.014 1 55 6 6 ARG CG C 26.869 0.010 1 56 6 6 ARG CD C 43.267 0.000 1 57 6 6 ARG N N 119.446 0.006 1 58 7 7 GLY H H 8.529 0.014 1 59 7 7 GLY HA2 H 3.802 0.000 1 60 7 7 GLY HA3 H 3.802 0.000 1 61 7 7 GLY C C 174.275 0.000 1 62 7 7 GLY CA C 46.020 0.007 1 63 7 7 GLY N N 109.318 0.009 1 64 8 8 ASP H H 8.414 0.016 1 65 8 8 ASP HA H 4.555 0.002 1 66 8 8 ASP HB2 H 2.598 0.000 1 67 8 8 ASP HB3 H 2.598 0.000 1 68 8 8 ASP C C 175.562 0.000 1 69 8 8 ASP CA C 53.748 0.017 1 70 8 8 ASP CB C 40.059 0.012 1 71 8 8 ASP N N 121.036 0.012 1 72 9 9 TRP H H 7.814 0.014 1 73 9 9 TRP HA H 4.493 0.001 1 74 9 9 TRP HB2 H 3.216 0.009 1 75 9 9 TRP HB3 H 3.216 0.009 1 76 9 9 TRP HD1 H 7.280 0.000 1 77 9 9 TRP HE1 H 10.074 0.000 1 78 9 9 TRP HE3 H 7.570 0.000 1 79 9 9 TRP HZ2 H 7.440 0.000 1 80 9 9 TRP HZ3 H 7.087 0.000 1 81 9 9 TRP HH2 H 7.180 0.000 1 82 9 9 TRP C C 175.498 0.000 1 83 9 9 TRP CA C 57.094 0.003 1 84 9 9 TRP CB C 29.809 0.016 1 85 9 9 TRP CD1 C 124.900 0.000 1 86 9 9 TRP CE3 C 118.900 0.000 1 87 9 9 TRP CZ2 C 112.400 0.000 1 88 9 9 TRP CZ3 C 119.800 0.000 1 89 9 9 TRP CH2 C 122.500 0.000 1 90 9 9 TRP N N 121.704 0.016 1 91 9 9 TRP NE1 N 129.180 0.000 1 92 10 10 ALA H H 8.163 0.014 1 93 10 10 ALA HA H 4.413 0.000 1 94 10 10 ALA HB H 1.222 0.000 1 95 10 10 ALA CA C 50.270 0.025 1 96 10 10 ALA CB C 18.115 0.052 1 97 10 10 ALA N N 128.588 0.022 1 98 11 11 PRO HA H 4.331 0.002 1 99 11 11 PRO HB2 H 1.646 0.000 1 100 11 11 PRO HB3 H 2.043 0.000 1 101 11 11 PRO HG2 H 1.710 0.000 1 102 11 11 PRO HG3 H 1.710 0.000 1 103 11 11 PRO HD2 H 3.564 0.008 2 104 11 11 PRO HD3 H 3.416 0.007 2 105 11 11 PRO C C 176.753 0.000 1 106 11 11 PRO CA C 62.996 0.044 1 107 11 11 PRO CB C 32.445 0.046 1 108 11 11 PRO CG C 27.237 0.000 1 109 11 11 PRO CD C 50.321 0.054 1 110 12 12 THR H H 9.006 0.013 1 111 12 12 THR HA H 4.512 0.003 1 112 12 12 THR HB H 3.909 0.011 1 113 12 12 THR HG2 H 1.333 0.000 1 114 12 12 THR C C 173.572 0.000 1 115 12 12 THR CA C 62.099 0.037 1 116 12 12 THR CB C 71.060 0.032 1 117 12 12 THR CG2 C 21.903 0.000 1 118 12 12 THR N N 119.798 0.009 1 119 13 13 SER H H 8.805 0.015 1 120 13 13 SER HA H 4.539 0.000 1 121 13 13 SER HB2 H 3.744 0.000 2 122 13 13 SER HB3 H 3.695 0.000 2 123 13 13 SER C C 172.953 0.000 1 124 13 13 SER CA C 58.421 0.055 1 125 13 13 SER CB C 63.844 0.069 1 126 13 13 SER N N 123.494 0.017 1 127 14 14 CYS H H 8.265 0.016 1 128 14 14 CYS HA H 4.940 0.000 1 129 14 14 CYS HB2 H 3.216 0.009 1 130 14 14 CYS HB3 H 3.083 0.010 1 131 14 14 CYS C C 172.746 0.000 1 132 14 14 CYS CA C 53.806 0.022 1 133 14 14 CYS CB C 47.605 0.038 1 134 14 14 CYS N N 116.548 0.007 1 135 15 15 SER H H 9.497 0.017 1 136 15 15 SER HA H 4.531 0.000 1 137 15 15 SER HB2 H 3.848 0.000 2 138 15 15 SER HB3 H 3.800 0.000 2 139 15 15 SER C C 173.205 0.000 1 140 15 15 SER CA C 58.826 0.002 1 141 15 15 SER CB C 65.097 0.094 1 142 15 15 SER N N 113.958 0.013 1 143 16 16 GLN H H 8.049 0.015 1 144 16 16 GLN HA H 4.744 0.002 1 145 16 16 GLN HB2 H 2.006 0.028 1 146 16 16 GLN HB3 H 2.237 0.028 1 147 16 16 GLN HG2 H 2.196 0.008 1 148 16 16 GLN HG3 H 2.196 0.008 1 149 16 16 GLN HE21 H 7.658 0.000 2 150 16 16 GLN HE22 H 6.730 0.000 2 151 16 16 GLN C C 176.335 0.000 1 152 16 16 GLN CA C 53.941 0.028 1 153 16 16 GLN CB C 31.323 0.001 1 154 16 16 GLN CG C 31.897 0.019 1 155 16 16 GLN N N 118.516 0.015 1 156 16 16 GLN NE2 N 112.800 0.000 1 157 17 17 ASP H H 9.208 0.016 1 158 17 17 ASP HA H 4.109 0.000 1 159 17 17 ASP HB2 H 2.671 0.000 1 160 17 17 ASP HB3 H 2.738 0.000 1 161 17 17 ASP C C 178.349 0.000 1 162 17 17 ASP CA C 58.947 0.022 1 163 17 17 ASP CB C 39.523 0.002 1 164 17 17 ASP N N 124.190 0.016 1 165 18 18 SER H H 8.371 0.015 1 166 18 18 SER HA H 4.228 0.005 1 167 18 18 SER HB2 H 4.090 0.009 2 168 18 18 SER HB3 H 3.793 0.009 2 169 18 18 SER C C 175.037 0.000 1 170 18 18 SER CA C 60.093 0.060 1 171 18 18 SER CB C 62.134 0.043 1 172 18 18 SER N N 112.259 0.003 1 173 19 19 ASP H H 7.697 0.013 1 174 19 19 ASP HA H 4.591 0.004 1 175 19 19 ASP HB2 H 2.974 0.000 1 176 19 19 ASP HB3 H 2.974 0.000 1 177 19 19 ASP C C 175.958 0.000 1 178 19 19 ASP CA C 55.885 0.036 1 179 19 19 ASP CB C 42.022 0.015 1 180 19 19 ASP N N 120.750 0.008 1 181 20 20 CYS H H 7.947 0.013 1 182 20 20 CYS HA H 4.977 0.000 1 183 20 20 CYS HB2 H 2.719 0.000 1 184 20 20 CYS HB3 H 3.169 0.000 1 185 20 20 CYS C C 174.152 0.000 1 186 20 20 CYS CA C 51.981 0.030 1 187 20 20 CYS CB C 39.974 0.011 1 188 20 20 CYS N N 118.125 0.008 1 189 21 21 LEU H H 8.522 0.015 1 190 21 21 LEU HA H 4.167 0.006 1 191 21 21 LEU HB2 H 1.570 0.000 1 192 21 21 LEU HB3 H 1.470 0.000 1 193 21 21 LEU HG H 1.730 0.000 1 194 21 21 LEU HD1 H 0.879 0.024 2 195 21 21 LEU HD2 H 0.863 0.024 2 196 21 21 LEU C C 176.589 0.000 1 197 21 21 LEU CA C 54.886 0.039 1 198 21 21 LEU CB C 42.923 0.013 1 199 21 21 LEU CG C 26.824 0.039 1 200 21 21 LEU CD1 C 25.465 0.030 1 201 21 21 LEU CD2 C 22.782 0.003 1 202 21 21 LEU N N 121.658 0.011 1 203 22 22 ALA H H 8.104 0.014 1 204 22 22 ALA HA H 4.072 0.005 1 205 22 22 ALA HB H 1.349 0.020 1 206 22 22 ALA C C 178.382 0.000 1 207 22 22 ALA CA C 53.965 0.033 1 208 22 22 ALA CB C 17.944 0.070 1 209 22 22 ALA N N 121.907 0.007 1 210 23 23 GLY H H 8.644 0.015 1 211 23 23 GLY HA2 H 4.429 0.003 2 212 23 23 GLY HA3 H 3.533 0.004 2 213 23 23 GLY C C 174.553 0.000 1 214 23 23 GLY CA C 44.621 0.021 1 215 23 23 GLY N N 110.790 0.032 1 216 24 24 CYS H H 8.491 0.015 1 217 24 24 CYS HA H 4.850 0.000 1 218 24 24 CYS HB2 H 3.581 0.000 1 219 24 24 CYS HB3 H 3.061 0.017 1 220 24 24 CYS C C 172.768 0.000 1 221 24 24 CYS CA C 54.902 0.000 1 222 24 24 CYS CB C 46.168 0.022 1 223 24 24 CYS N N 119.431 0.006 1 224 25 25 VAL H H 9.324 0.018 1 225 25 25 VAL HA H 4.367 0.005 1 226 25 25 VAL HB H 2.105 0.000 1 227 25 25 VAL HG1 H 0.771 0.000 2 228 25 25 VAL HG2 H 0.726 0.000 2 229 25 25 VAL C C 175.161 0.000 1 230 25 25 VAL CA C 59.327 0.039 1 231 25 25 VAL CB C 35.035 0.013 1 232 25 25 VAL CG1 C 21.585 0.001 1 233 25 25 VAL CG2 C 18.605 0.000 1 234 25 25 VAL N N 115.469 0.031 1 235 26 26 CYS H H 9.346 0.015 1 236 26 26 CYS HA H 4.810 0.001 1 237 26 26 CYS HB2 H 2.411 0.000 1 238 26 26 CYS HB3 H 2.826 0.000 1 239 26 26 CYS C C 174.891 0.000 1 240 26 26 CYS CA C 55.199 0.017 1 241 26 26 CYS CB C 38.260 0.012 1 242 26 26 CYS N N 123.350 0.009 1 243 27 27 GLY H H 8.259 0.017 1 244 27 27 GLY HA2 H 4.350 0.000 1 245 27 27 GLY HA3 H 4.129 0.000 1 246 27 27 GLY CA C 45.458 0.020 1 247 27 27 GLY N N 117.742 0.013 1 248 28 28 PRO HA H 4.370 0.006 1 249 28 28 PRO HB2 H 2.330 0.000 2 250 28 28 PRO HB3 H 1.976 0.000 2 251 28 28 PRO HG2 H 2.004 0.000 1 252 28 28 PRO HG3 H 2.052 0.000 1 253 28 28 PRO HD2 H 3.770 0.000 2 254 28 28 PRO HD3 H 3.677 0.000 2 255 28 28 PRO C C 176.720 0.000 1 256 28 28 PRO CA C 64.486 0.059 1 257 28 28 PRO CB C 31.553 0.061 1 258 28 28 PRO CG C 27.161 0.020 1 259 28 28 PRO CD C 49.907 0.051 1 260 29 29 ASN H H 8.061 0.013 1 261 29 29 ASN HA H 4.649 0.005 1 262 29 29 ASN HB2 H 3.131 0.013 2 263 29 29 ASN HB3 H 2.970 0.018 2 264 29 29 ASN HD21 H 7.729 0.000 1 265 29 29 ASN HD22 H 7.035 0.000 1 266 29 29 ASN C C 175.490 0.000 1 267 29 29 ASN CA C 52.335 0.001 1 268 29 29 ASN CB C 37.566 0.030 1 269 29 29 ASN N N 114.300 0.007 1 270 29 29 ASN ND2 N 111.525 0.000 1 271 30 30 GLY H H 8.294 0.015 1 272 30 30 GLY HA2 H 3.796 0.000 2 273 30 30 GLY HA3 H 3.572 0.008 2 274 30 30 GLY C C 173.758 0.000 1 275 30 30 GLY CA C 46.312 0.022 1 276 30 30 GLY N N 107.086 0.010 1 277 31 31 PHE H H 7.167 0.013 1 278 31 31 PHE HA H 5.350 0.002 1 279 31 31 PHE HB2 H 3.038 0.000 1 280 31 31 PHE HB3 H 2.612 0.000 1 281 31 31 PHE HD1 H 6.890 0.000 1 282 31 31 PHE HD2 H 6.890 0.000 1 283 31 31 PHE HE1 H 7.228 0.000 1 284 31 31 PHE HE2 H 7.228 0.000 1 285 31 31 PHE HZ H 7.299 0.000 1 286 31 31 PHE C C 176.773 0.000 1 287 31 31 PHE CA C 56.410 0.020 1 288 31 31 PHE CB C 42.474 0.013 1 289 31 31 PHE CD1 C 130.000 0.000 1 290 31 31 PHE CD2 C 130.000 0.000 1 291 31 31 PHE CE1 C 128.900 0.000 1 292 31 31 PHE CE2 C 127.600 0.000 1 293 31 31 PHE CZ C 128.583 0.000 1 294 31 31 PHE N N 115.129 0.015 1 295 32 32 CYS H H 8.708 0.017 1 296 32 32 CYS HA H 5.099 0.000 1 297 32 32 CYS HB2 H 2.853 0.000 1 298 32 32 CYS HB3 H 2.853 0.000 1 299 32 32 CYS C C 175.875 0.000 1 300 32 32 CYS CA C 55.430 0.069 1 301 32 32 CYS CB C 42.087 0.008 1 302 32 32 CYS N N 123.123 0.007 1 303 33 33 GLY H H 9.172 0.017 1 304 33 33 GLY HA2 H 3.999 0.000 2 305 33 33 GLY HA3 H 3.823 0.000 2 306 33 33 GLY CA C 47.893 0.004 1 307 33 33 GLY N N 117.147 0.013 1 stop_ save_