data_6963 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for the Second Kunitz domain of human WFIKKN1, Pro61 in cis- or trans- conformation ; _BMRB_accession_number 6963 _BMRB_flat_file_name bmr6963.str _Entry_type original _Submission_date 2006-01-30 _Accession_date 2006-02-01 _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 Liepinsh Edvards . . 2 Otting Gottfried . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 728 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-16 update BMRB 'complete entry citation' 2006-06-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Second Kunitz-type protease inhibitor domain of the human WFIKKN1 protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16791741 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liepinsh Edvards . . 2 Nagy Alinda . . 3 Trexler Maria . . 4 Patthy Laszlo . . 5 Otting Gottfried . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 35 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 73 _Page_last 78 _Year 2006 _Details . loop_ _Keyword 'Kunitz domain' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Second Kunitz domain of human WFIKKN1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Second Kunitz domain of human WFIKKN1, cis-conformer' $second_Kunitz_domain 'Second Kunitz domain of human WFIKKN1, trans-conformer' $second_Kunitz_domain stop_ _System_molecular_weight 7868 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'trypsin inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_second_Kunitz_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'second Kunitz domain' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'trypsin inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; EAEAEFTDACVLPAVQGPCR GWEPRWAYSPLLQQCHPFVY GGCEGNGNNFHSRESCEDAC PVVDHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 GLU 4 ALA 5 GLU 6 PHE 7 THR 8 ASP 9 ALA 10 CYS 11 VAL 12 LEU 13 PRO 14 ALA 15 VAL 16 GLN 17 GLY 18 PRO 19 CYS 20 ARG 21 GLY 22 TRP 23 GLU 24 PRO 25 ARG 26 TRP 27 ALA 28 TYR 29 SER 30 PRO 31 LEU 32 LEU 33 GLN 34 GLN 35 CYS 36 HIS 37 PRO 38 PHE 39 VAL 40 TYR 41 GLY 42 GLY 43 CYS 44 GLU 45 GLY 46 ASN 47 GLY 48 ASN 49 ASN 50 PHE 51 HIS 52 SER 53 ARG 54 GLU 55 SER 56 CYS 57 GLU 58 ASP 59 ALA 60 CYS 61 PRO 62 VAL 63 VAL 64 ASP 65 HIS 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS 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 $second_Kunitz_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $second_Kunitz_domain 'recombinant technology' 'Pichia pastoris' . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $second_Kunitz_domain 1.1 mM 1.0 1.2 none stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX-600 _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inova 800' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Second Kunitz domain of human WFIKKN1, cis-conformer' _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 3.969 0.02 1 2 1 1 GLU HB2 H 2.004 0.02 2 3 1 1 GLU HB3 H 2.058 0.02 2 4 1 1 GLU HG2 H 2.347 0.02 1 5 1 1 GLU HG3 H 2.347 0.02 1 6 2 2 ALA H H 8.688 0.02 1 7 2 2 ALA HA H 4.242 0.02 1 8 2 2 ALA HB H 1.270 0.02 1 9 3 3 GLU H H 8.414 0.02 1 10 3 3 GLU HA H 4.182 0.02 1 11 3 3 GLU HB2 H 1.822 0.02 2 12 3 3 GLU HB3 H 1.883 0.02 2 13 3 3 GLU HG2 H 2.137 0.02 2 14 3 3 GLU HG3 H 2.216 0.02 2 15 4 4 ALA H H 8.295 0.02 1 16 4 4 ALA HA H 4.193 0.02 1 17 4 4 ALA HB H 1.263 0.02 1 18 5 5 GLU H H 8.363 0.02 1 19 5 5 GLU HA H 4.187 0.02 1 20 5 5 GLU HB2 H 1.796 0.02 2 21 5 5 GLU HB3 H 1.865 0.02 2 22 5 5 GLU HG2 H 2.128 0.02 2 23 5 5 GLU HG3 H 2.207 0.02 2 24 6 6 PHE H H 8.257 0.02 1 25 6 6 PHE HA H 4.628 0.02 1 26 6 6 PHE HB2 H 2.948 0.02 1 27 6 6 PHE HB3 H 3.080 0.02 1 28 6 6 PHE HD1 H 7.150 0.02 1 29 6 6 PHE HD2 H 7.150 0.02 1 30 6 6 PHE HE1 H 7.250 0.02 1 31 6 6 PHE HE2 H 7.250 0.02 1 32 6 6 PHE HZ H 7.192 0.02 1 33 7 7 THR H H 8.023 0.02 1 34 7 7 THR HA H 4.126 0.02 1 35 7 7 THR HB H 4.005 0.02 1 36 7 7 THR HG2 H 1.055 0.02 1 37 8 8 ASP H H 8.161 0.02 1 38 8 8 ASP HA H 4.512 0.02 1 39 8 8 ASP HB2 H 2.559 0.02 1 40 8 8 ASP HB3 H 2.763 0.02 1 41 9 9 ALA H H 8.533 0.02 1 42 9 9 ALA HA H 3.932 0.02 1 43 9 9 ALA HB H 1.201 0.02 1 44 10 10 CYS H H 8.142 0.02 1 45 10 10 CYS HA H 4.180 0.02 1 46 10 10 CYS HB2 H 3.258 0.02 1 47 10 10 CYS HB3 H 2.814 0.02 1 48 11 11 VAL H H 6.641 0.02 1 49 11 11 VAL HA H 4.419 0.02 1 50 11 11 VAL HB H 2.431 0.02 1 51 11 11 VAL HG1 H 0.860 0.02 1 52 11 11 VAL HG2 H 0.860 0.02 1 53 12 12 LEU H H 7.498 0.02 1 54 12 12 LEU HA H 4.449 0.02 1 55 12 12 LEU HB2 H 1.443 0.02 1 56 12 12 LEU HB3 H 1.798 0.02 1 57 12 12 LEU HG H 1.794 0.02 1 58 12 12 LEU HD1 H 0.825 0.02 1 59 12 12 LEU HD2 H 0.861 0.02 1 60 13 13 PRO HA H 4.279 0.02 1 61 13 13 PRO HB2 H 1.651 0.02 1 62 13 13 PRO HB3 H 2.178 0.02 1 63 13 13 PRO HG2 H 1.795 0.02 1 64 13 13 PRO HG3 H 1.964 0.02 1 65 13 13 PRO HD2 H 3.486 0.02 1 66 13 13 PRO HD3 H 3.716 0.02 1 67 14 14 ALA H H 7.876 0.02 1 68 14 14 ALA HA H 4.230 0.02 1 69 14 14 ALA HB H 0.245 0.02 1 70 15 15 VAL H H 7.976 0.02 1 71 15 15 VAL HA H 4.244 0.02 1 72 15 15 VAL HB H 1.792 0.02 1 73 15 15 VAL HG1 H 0.956 0.02 1 74 15 15 VAL HG2 H 0.818 0.02 1 75 16 16 GLN H H 9.008 0.02 1 76 16 16 GLN HA H 4.608 0.02 1 77 16 16 GLN HB2 H 2.230 0.02 1 78 16 16 GLN HB3 H 2.529 0.02 1 79 16 16 GLN HG2 H 2.630 0.02 1 80 16 16 GLN HG3 H 2.630 0.02 1 81 16 16 GLN HE21 H 7.883 0.02 2 82 16 16 GLN HE22 H 6.852 0.02 2 83 17 17 GLY H H 8.531 0.02 1 84 17 17 GLY HA2 H 4.033 0.02 1 85 17 17 GLY HA3 H 4.211 0.02 1 86 18 18 PRO HA H 4.602 0.02 1 87 18 18 PRO HB2 H 2.068 0.02 1 88 18 18 PRO HB3 H 2.007 0.02 1 89 18 18 PRO HG2 H 1.819 0.02 2 90 18 18 PRO HG3 H 1.975 0.02 2 91 18 18 PRO HD2 H 3.516 0.02 1 92 18 18 PRO HD3 H 3.577 0.02 1 93 19 19 CYS H H 8.766 0.02 1 94 19 19 CYS HA H 4.383 0.02 1 95 19 19 CYS HB2 H 2.676 0.02 1 96 19 19 CYS HB3 H 3.158 0.02 1 97 20 20 ARG H H 7.999 0.02 1 98 20 20 ARG HA H 3.335 0.02 1 99 20 20 ARG HB2 H 1.191 0.02 1 100 20 20 ARG HB3 H 1.672 0.02 1 101 20 20 ARG HG2 H 1.290 0.02 1 102 20 20 ARG HG3 H 1.290 0.02 1 103 20 20 ARG HD2 H 3.080 0.02 1 104 20 20 ARG HD3 H 3.080 0.02 1 105 20 20 ARG HE H 7.099 0.02 1 106 21 21 GLY H H 8.021 0.02 1 107 21 21 GLY HA2 H 4.030 0.02 1 108 21 21 GLY HA3 H 3.041 0.02 1 109 22 22 TRP H H 7.004 0.02 1 110 22 22 TRP HA H 4.535 0.02 1 111 22 22 TRP HB2 H 2.853 0.02 1 112 22 22 TRP HB3 H 3.018 0.02 1 113 22 22 TRP HD1 H 7.125 0.02 1 114 22 22 TRP HE1 H 10.092 0.02 1 115 22 22 TRP HE3 H 7.223 0.02 1 116 22 22 TRP HZ2 H 7.351 0.02 1 117 22 22 TRP HZ3 H 6.877 0.02 1 118 22 22 TRP HH2 H 7.092 0.02 1 119 23 23 GLU H H 8.728 0.02 1 120 23 23 GLU HA H 4.892 0.02 1 121 23 23 GLU HB2 H 2.028 0.02 1 122 23 23 GLU HB3 H 1.936 0.02 1 123 23 23 GLU HG2 H 2.174 0.02 1 124 23 23 GLU HG3 H 2.285 0.02 1 125 24 24 PRO HA H 4.427 0.02 1 126 24 24 PRO HB2 H 1.880 0.02 1 127 24 24 PRO HB3 H 2.003 0.02 1 128 24 24 PRO HG2 H 1.888 0.02 1 129 24 24 PRO HG3 H 2.196 0.02 1 130 24 24 PRO HD2 H 3.685 0.02 1 131 24 24 PRO HD3 H 3.742 0.02 1 132 25 25 ARG H H 8.304 0.02 1 133 25 25 ARG HA H 4.588 0.02 1 134 25 25 ARG HB2 H 0.397 0.02 1 135 25 25 ARG HB3 H 1.509 0.02 1 136 25 25 ARG HG2 H 1.139 0.02 1 137 25 25 ARG HG3 H 1.082 0.02 1 138 25 25 ARG HD2 H 2.550 0.02 1 139 25 25 ARG HD3 H 3.247 0.02 1 140 25 25 ARG HE H 7.214 0.02 1 141 26 26 TRP H H 8.802 0.02 1 142 26 26 TRP HA H 4.974 0.02 1 143 26 26 TRP HB2 H 2.614 0.02 1 144 26 26 TRP HB3 H 2.822 0.02 1 145 26 26 TRP HD1 H 6.571 0.02 1 146 26 26 TRP HE1 H 10.165 0.02 1 147 26 26 TRP HE3 H 6.918 0.02 1 148 26 26 TRP HZ2 H 7.454 0.02 1 149 26 26 TRP HZ3 H 6.950 0.02 1 150 26 26 TRP HH2 H 7.227 0.02 1 151 27 27 ALA H H 8.890 0.02 1 152 27 27 ALA HA H 4.901 0.02 1 153 27 27 ALA HB H 0.944 0.02 1 154 28 28 TYR H H 10.576 0.02 1 155 28 28 TYR HA H 4.552 0.02 1 156 28 28 TYR HB2 H 2.786 0.02 1 157 28 28 TYR HB3 H 3.267 0.02 1 158 28 28 TYR HD1 H 7.305 0.02 1 159 28 28 TYR HD2 H 7.091 0.02 1 160 28 28 TYR HE1 H 6.521 0.02 1 161 28 28 TYR HE2 H 6.366 0.02 1 162 29 29 SER H H 7.339 0.02 1 163 29 29 SER HA H 5.028 0.02 1 164 29 29 SER HB2 H 3.670 0.02 1 165 29 29 SER HB3 H 3.797 0.02 1 166 30 30 PRO HA H 4.119 0.02 1 167 30 30 PRO HB2 H 1.999 0.02 1 168 30 30 PRO HB3 H 2.455 0.02 1 169 30 30 PRO HG2 H 2.133 0.02 1 170 30 30 PRO HG3 H 2.060 0.02 1 171 30 30 PRO HD2 H 3.950 0.02 1 172 30 30 PRO HD3 H 3.950 0.02 1 173 31 31 LEU H H 7.177 0.02 1 174 31 31 LEU HA H 4.081 0.02 1 175 31 31 LEU HB2 H 1.481 0.02 1 176 31 31 LEU HB3 H 1.371 0.02 1 177 31 31 LEU HG H 1.456 0.02 1 178 31 31 LEU HD1 H 0.766 0.02 1 179 31 31 LEU HD2 H 0.819 0.02 1 180 32 32 LEU H H 7.192 0.02 1 181 32 32 LEU HA H 4.125 0.02 1 182 32 32 LEU HB2 H 1.366 0.02 1 183 32 32 LEU HB3 H 1.440 0.02 1 184 32 32 LEU HG H 1.436 0.02 1 185 32 32 LEU HD1 H 0.646 0.02 1 186 32 32 LEU HD2 H 0.685 0.02 1 187 33 33 GLN H H 8.121 0.02 1 188 33 33 GLN HA H 3.801 0.02 1 189 33 33 GLN HB2 H 2.173 0.02 1 190 33 33 GLN HB3 H 2.234 0.02 1 191 33 33 GLN HG2 H 2.251 0.02 1 192 33 33 GLN HG3 H 2.295 0.02 1 193 33 33 GLN HE21 H 7.565 0.02 1 194 33 33 GLN HE22 H 6.707 0.02 1 195 34 34 GLN H H 6.856 0.02 1 196 34 34 GLN HA H 4.727 0.02 1 197 34 34 GLN HB2 H 2.235 0.02 1 198 34 34 GLN HB3 H 1.800 0.02 1 199 34 34 GLN HG2 H 2.146 0.02 1 200 34 34 GLN HG3 H 2.206 0.02 1 201 34 34 GLN HE21 H 7.408 0.02 1 202 34 34 GLN HE22 H 6.910 0.02 1 203 35 35 CYS H H 9.366 0.02 1 204 35 35 CYS HA H 5.737 0.02 1 205 35 35 CYS HB2 H 3.694 0.02 1 206 35 35 CYS HB3 H 2.868 0.02 1 207 36 36 HIS H H 9.779 0.02 1 208 36 36 HIS HA H 5.328 0.02 1 209 36 36 HIS HB2 H 3.296 0.02 1 210 36 36 HIS HB3 H 3.025 0.02 1 211 36 36 HIS HD2 H 7.061 0.02 1 212 36 36 HIS HE1 H 8.413 0.02 1 213 37 37 PRO HA H 4.300 0.02 1 214 37 37 PRO HB2 H 0.848 0.02 1 215 37 37 PRO HB3 H 1.310 0.02 1 216 37 37 PRO HG2 H 1.594 0.02 1 217 37 37 PRO HG3 H 0.982 0.02 1 218 37 37 PRO HD2 H 3.374 0.02 1 219 37 37 PRO HD3 H 3.281 0.02 1 220 38 38 PHE H H 8.787 0.02 1 221 38 38 PHE HA H 4.638 0.02 1 222 38 38 PHE HB2 H 2.897 0.02 1 223 38 38 PHE HB3 H 2.798 0.02 1 224 38 38 PHE HD1 H 6.690 0.02 1 225 38 38 PHE HD2 H 6.690 0.02 1 226 38 38 PHE HE1 H 6.990 0.02 1 227 38 38 PHE HE2 H 6.990 0.02 1 228 38 38 PHE HZ H 6.756 0.02 1 229 39 39 VAL H H 8.283 0.02 1 230 39 39 VAL HA H 3.650 0.02 1 231 39 39 VAL HB H 1.614 0.02 1 232 39 39 VAL HG1 H 0.364 0.02 1 233 39 39 VAL HG2 H 0.511 0.02 1 234 40 40 TYR H H 8.532 0.02 1 235 40 40 TYR HA H 4.987 0.02 1 236 40 40 TYR HB2 H 2.412 0.02 1 237 40 40 TYR HB3 H 2.694 0.02 1 238 40 40 TYR HD1 H 6.760 0.02 1 239 40 40 TYR HD2 H 7.840 0.02 1 240 40 40 TYR HE1 H 6.685 0.02 1 241 40 40 TYR HE2 H 6.583 0.02 1 242 41 41 GLY H H 8.748 0.02 1 243 41 41 GLY HA2 H 3.619 0.02 1 244 41 41 GLY HA3 H 3.372 0.02 1 245 42 42 GLY H H 4.406 0.02 1 246 42 42 GLY HA2 H 3.005 0.02 1 247 42 42 GLY HA3 H 4.191 0.02 1 248 43 43 CYS H H 7.560 0.02 1 249 43 43 CYS HA H 4.919 0.02 1 250 43 43 CYS HB2 H 2.788 0.02 1 251 43 43 CYS HB3 H 3.863 0.02 1 252 44 44 GLU H H 9.189 0.02 1 253 44 44 GLU HA H 3.883 0.02 1 254 44 44 GLU HB2 H 1.964 0.02 1 255 44 44 GLU HB3 H 2.286 0.02 1 256 44 44 GLU HG2 H 2.118 0.02 2 257 44 44 GLU HG3 H 2.188 0.02 2 258 45 45 GLY H H 8.415 0.02 1 259 45 45 GLY HA2 H 3.832 0.02 1 260 45 45 GLY HA3 H 4.248 0.02 1 261 46 46 ASN H H 8.046 0.02 1 262 46 46 ASN HA H 4.859 0.02 1 263 46 46 ASN HB2 H 3.053 0.02 1 264 46 46 ASN HB3 H 2.766 0.02 1 265 46 46 ASN HD21 H 8.342 0.02 1 266 46 46 ASN HD22 H 8.161 0.02 1 267 47 47 GLY H H 8.247 0.02 1 268 47 47 GLY HA2 H 3.877 0.02 1 269 47 47 GLY HA3 H 3.442 0.02 1 270 48 48 ASN H H 8.124 0.02 1 271 48 48 ASN HA H 4.796 0.02 1 272 48 48 ASN HB2 H 2.735 0.02 1 273 48 48 ASN HB3 H 3.126 0.02 1 274 48 48 ASN HD21 H 7.641 0.02 1 275 48 48 ASN HD22 H 7.639 0.02 1 276 49 49 ASN H H 6.277 0.02 1 277 49 49 ASN HA H 4.581 0.02 1 278 49 49 ASN HB2 H 2.303 0.02 1 279 49 49 ASN HB3 H 2.550 0.02 1 280 49 49 ASN HD21 H 7.351 0.02 1 281 49 49 ASN HD22 H 3.007 0.02 1 282 50 50 PHE H H 9.638 0.02 1 283 50 50 PHE HA H 4.926 0.02 1 284 50 50 PHE HB2 H 2.648 0.02 1 285 50 50 PHE HB3 H 3.355 0.02 1 286 50 50 PHE HD1 H 7.190 0.02 1 287 50 50 PHE HD2 H 7.190 0.02 1 288 50 50 PHE HE1 H 7.140 0.02 1 289 50 50 PHE HE2 H 7.140 0.02 1 290 50 50 PHE HZ H 7.052 0.02 1 291 51 51 HIS H H 9.834 0.02 1 292 51 51 HIS HA H 4.429 0.02 1 293 51 51 HIS HB2 H 3.327 0.02 1 294 51 51 HIS HB3 H 3.451 0.02 1 295 51 51 HIS HD2 H 7.387 0.02 1 296 52 52 SER H H 7.435 0.02 1 297 52 52 SER HA H 4.344 0.02 1 298 52 52 SER HB2 H 3.955 0.02 1 299 52 52 SER HB3 H 3.800 0.02 1 300 53 53 ARG H H 7.803 0.02 1 301 53 53 ARG HA H 2.479 0.02 1 302 53 53 ARG HB2 H -0.769 0.02 1 303 53 53 ARG HB3 H 0.681 0.02 1 304 53 53 ARG HG2 H 0.764 0.02 1 305 53 53 ARG HG3 H 0.995 0.02 1 306 53 53 ARG HD2 H 2.789 0.02 1 307 53 53 ARG HD3 H 2.846 0.02 1 308 53 53 ARG HE H 7.287 0.02 1 309 54 54 GLU H H 8.638 0.02 1 310 54 54 GLU HA H 3.657 0.02 1 311 54 54 GLU HB2 H 1.821 0.02 1 312 54 54 GLU HB3 H 1.676 0.02 1 313 54 54 GLU HG2 H 2.055 0.02 1 314 54 54 GLU HG3 H 2.250 0.02 1 315 55 55 SER H H 7.800 0.02 1 316 55 55 SER HA H 4.041 0.02 1 317 55 55 SER HB2 H 3.890 0.02 1 318 55 55 SER HB3 H 3.890 0.02 1 319 56 56 CYS H H 6.966 0.02 1 320 56 56 CYS HA H 2.127 0.02 1 321 56 56 CYS HB2 H 2.781 0.02 1 322 56 56 CYS HB3 H 3.184 0.02 1 323 57 57 GLU H H 8.339 0.02 1 324 57 57 GLU HA H 4.066 0.02 1 325 57 57 GLU HB2 H 1.834 0.02 2 326 57 57 GLU HB3 H 1.908 0.02 2 327 57 57 GLU HG2 H 2.320 0.02 2 328 57 57 GLU HG3 H 2.464 0.02 2 329 58 58 ASP H H 7.583 0.02 1 330 58 58 ASP HA H 4.394 0.02 1 331 58 58 ASP HB2 H 2.570 0.02 1 332 58 58 ASP HB3 H 2.570 0.02 1 333 59 59 ALA H H 6.914 0.02 1 334 59 59 ALA HA H 4.122 0.02 1 335 59 59 ALA HB H 1.270 0.02 1 336 60 60 CYS H H 7.855 0.02 1 337 60 60 CYS HA H 4.661 0.02 1 338 60 60 CYS HB2 H 2.112 0.02 1 339 60 60 CYS HB3 H 1.449 0.02 1 340 61 61 PRO HA H 3.909 0.02 1 341 61 61 PRO HB2 H 1.910 0.02 1 342 61 61 PRO HB3 H 1.803 0.02 1 343 61 61 PRO HG2 H 1.470 0.02 1 344 61 61 PRO HG3 H 1.470 0.02 1 345 61 61 PRO HD2 H 3.340 0.02 1 346 61 61 PRO HD3 H 2.998 0.02 1 347 62 62 VAL H H 8.365 0.02 1 348 62 62 VAL HA H 3.956 0.02 1 349 62 62 VAL HB H 1.911 0.02 1 350 62 62 VAL HG1 H 0.769 0.02 1 351 62 62 VAL HG2 H 0.898 0.02 1 352 63 63 VAL H H 7.997 0.02 1 353 63 63 VAL HA H 3.968 0.02 1 354 63 63 VAL HB H 1.837 0.02 1 355 63 63 VAL HG1 H 0.668 0.02 1 356 63 63 VAL HG2 H 0.770 0.02 1 357 64 64 ASP H H 8.229 0.02 1 358 64 64 ASP HA H 4.389 0.02 1 359 64 64 ASP HB2 H 2.484 0.02 2 360 64 64 ASP HB3 H 2.620 0.02 2 361 65 65 HIS H H 8.466 0.02 1 362 65 65 HIS HA H 4.486 0.02 1 363 65 65 HIS HB2 H 2.900 0.02 2 364 65 65 HIS HB3 H 3.154 0.02 2 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Second Kunitz domain of human WFIKKN1, trans-conformer' _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 3.970 0.02 1 2 1 1 GLU HB2 H 1.994 0.02 2 3 1 1 GLU HB3 H 2.048 0.02 2 4 1 1 GLU HG2 H 2.330 0.02 1 5 1 1 GLU HG3 H 2.330 0.02 1 6 2 2 ALA H H 8.678 0.02 1 7 2 2 ALA HA H 4.243 0.02 1 8 2 2 ALA HB H 1.266 0.02 1 9 3 3 GLU H H 8.404 0.02 1 10 3 3 GLU HA H 4.184 0.02 1 11 3 3 GLU HB2 H 1.817 0.02 2 12 3 3 GLU HB3 H 1.878 0.02 2 13 3 3 GLU HG2 H 2.133 0.02 2 14 3 3 GLU HG3 H 2.212 0.02 2 15 4 4 ALA H H 8.285 0.02 1 16 4 4 ALA HA H 4.194 0.02 1 17 4 4 ALA HB H 1.258 0.02 1 18 5 5 GLU H H 8.353 0.02 1 19 5 5 GLU HA H 4.186 0.02 1 20 5 5 GLU HB2 H 1.792 0.02 2 21 5 5 GLU HB3 H 1.861 0.02 2 22 5 5 GLU HG2 H 2.123 0.02 2 23 5 5 GLU HG3 H 2.203 0.02 2 24 6 6 PHE H H 8.288 0.02 1 25 6 6 PHE HA H 4.625 0.02 1 26 6 6 PHE HB2 H 2.944 0.02 1 27 6 6 PHE HB3 H 3.078 0.02 1 28 6 6 PHE HD1 H 7.140 0.02 1 29 6 6 PHE HD2 H 7.140 0.02 1 30 6 6 PHE HE1 H 7.240 0.02 1 31 6 6 PHE HE2 H 7.240 0.02 1 32 6 6 PHE HZ H 7.193 0.02 1 33 7 7 THR H H 7.977 0.02 1 34 7 7 THR HA H 4.223 0.02 1 35 7 7 THR HB H 4.133 0.02 1 36 7 7 THR HG2 H 1.154 0.02 1 37 8 8 ASP H H 8.253 0.02 1 38 8 8 ASP HA H 4.452 0.02 1 39 8 8 ASP HB2 H 2.553 0.02 1 40 8 8 ASP HB3 H 2.761 0.02 1 41 9 9 ALA H H 8.352 0.02 1 42 9 9 ALA HA H 3.904 0.02 1 43 9 9 ALA HB H 1.212 0.02 1 44 10 10 CYS H H 7.714 0.02 1 45 10 10 CYS HA H 4.134 0.02 1 46 10 10 CYS HB2 H 3.247 0.02 1 47 10 10 CYS HB3 H 2.787 0.02 1 48 11 11 VAL H H 6.752 0.02 1 49 11 11 VAL HA H 4.411 0.02 1 50 11 11 VAL HB H 2.428 0.02 1 51 11 11 VAL HG1 H 0.860 0.02 1 52 11 11 VAL HG2 H 0.860 0.02 1 53 12 12 LEU H H 7.489 0.02 1 54 12 12 LEU HA H 4.450 0.02 1 55 12 12 LEU HB2 H 1.437 0.02 1 56 12 12 LEU HB3 H 1.795 0.02 1 57 12 12 LEU HG H 1.789 0.02 1 58 12 12 LEU HD1 H 0.819 0.02 1 59 12 12 LEU HD2 H 0.855 0.02 1 60 13 13 PRO HA H 4.313 0.02 1 61 13 13 PRO HB2 H 1.643 0.02 1 62 13 13 PRO HB3 H 2.172 0.02 1 63 13 13 PRO HG2 H 1.785 0.02 1 64 13 13 PRO HG3 H 1.956 0.02 1 65 13 13 PRO HD2 H 3.484 0.02 1 66 13 13 PRO HD3 H 3.715 0.02 1 67 14 14 ALA H H 7.933 0.02 1 68 14 14 ALA HA H 4.278 0.02 1 69 14 14 ALA HB H 0.242 0.02 1 70 15 15 VAL H H 8.110 0.02 1 71 15 15 VAL HA H 4.245 0.02 1 72 15 15 VAL HB H 1.790 0.02 1 73 15 15 VAL HG1 H 0.952 0.02 1 74 15 15 VAL HG2 H 0.814 0.02 1 75 16 16 GLN H H 9.008 0.02 1 76 16 16 GLN HA H 4.603 0.02 1 77 16 16 GLN HB2 H 2.225 0.02 1 78 16 16 GLN HB3 H 2.528 0.02 1 79 16 16 GLN HG2 H 2.629 0.02 1 80 16 16 GLN HG3 H 2.629 0.02 1 81 16 16 GLN HE21 H 7.873 0.02 2 82 16 16 GLN HE22 H 6.845 0.02 2 83 17 17 GLY H H 8.524 0.02 1 84 17 17 GLY HA2 H 4.032 0.02 1 85 17 17 GLY HA3 H 4.212 0.02 1 86 18 18 PRO HA H 4.603 0.02 1 87 18 18 PRO HB2 H 2.058 0.02 1 88 18 18 PRO HB3 H 2.000 0.02 1 89 18 18 PRO HG2 H 1.812 0.02 2 90 18 18 PRO HG3 H 1.965 0.02 2 91 18 18 PRO HD2 H 3.518 0.02 1 92 18 18 PRO HD3 H 3.586 0.02 1 93 19 19 CYS H H 8.761 0.02 1 94 19 19 CYS HA H 4.386 0.02 1 95 19 19 CYS HB2 H 2.672 0.02 1 96 19 19 CYS HB3 H 3.157 0.02 1 97 20 20 ARG H H 7.994 0.02 1 98 20 20 ARG HA H 3.336 0.02 1 99 20 20 ARG HB2 H 1.187 0.02 1 100 20 20 ARG HB3 H 1.670 0.02 1 101 20 20 ARG HG2 H 1.291 0.02 1 102 20 20 ARG HG3 H 1.291 0.02 1 103 20 20 ARG HD2 H 3.084 0.02 1 104 20 20 ARG HD3 H 3.084 0.02 1 105 20 20 ARG HE H 7.089 0.02 1 106 21 21 GLY H H 8.023 0.02 1 107 21 21 GLY HA2 H 4.027 0.02 1 108 21 21 GLY HA3 H 3.038 0.02 1 109 22 22 TRP H H 7.005 0.02 1 110 22 22 TRP HA H 4.534 0.02 1 111 22 22 TRP HB2 H 2.851 0.02 1 112 22 22 TRP HB3 H 3.018 0.02 1 113 22 22 TRP HD1 H 7.118 0.02 1 114 22 22 TRP HE1 H 10.082 0.02 1 115 22 22 TRP HE3 H 7.221 0.02 1 116 22 22 TRP HZ2 H 7.342 0.02 1 117 22 22 TRP HZ3 H 6.872 0.02 1 118 22 22 TRP HH2 H 7.089 0.02 1 119 23 23 GLU H H 8.729 0.02 1 120 23 23 GLU HA H 4.890 0.02 1 121 23 23 GLU HB2 H 2.022 0.02 1 122 23 23 GLU HB3 H 1.930 0.02 1 123 23 23 GLU HG2 H 2.171 0.02 1 124 23 23 GLU HG3 H 2.284 0.02 1 125 24 24 PRO HA H 4.431 0.02 1 126 24 24 PRO HB2 H 1.875 0.02 1 127 24 24 PRO HB3 H 1.998 0.02 1 128 24 24 PRO HG2 H 1.878 0.02 1 129 24 24 PRO HG3 H 2.189 0.02 1 130 24 24 PRO HD2 H 3.681 0.02 1 131 24 24 PRO HD3 H 3.739 0.02 1 132 25 25 ARG H H 8.302 0.02 1 133 25 25 ARG HA H 4.592 0.02 1 134 25 25 ARG HB2 H 0.390 0.02 1 135 25 25 ARG HB3 H 1.506 0.02 1 136 25 25 ARG HG2 H 1.136 0.02 1 137 25 25 ARG HG3 H 1.079 0.02 1 138 25 25 ARG HD2 H 2.549 0.02 1 139 25 25 ARG HD3 H 3.246 0.02 1 140 25 25 ARG HE H 7.204 0.02 1 141 26 26 TRP H H 8.834 0.02 1 142 26 26 TRP HA H 4.974 0.02 1 143 26 26 TRP HB2 H 2.631 0.02 1 144 26 26 TRP HB3 H 2.822 0.02 1 145 26 26 TRP HD1 H 6.579 0.02 1 146 26 26 TRP HE1 H 10.155 0.02 1 147 26 26 TRP HE3 H 6.909 0.02 1 148 26 26 TRP HZ2 H 7.448 0.02 1 149 26 26 TRP HZ3 H 6.941 0.02 1 150 26 26 TRP HH2 H 7.220 0.02 1 151 27 27 ALA H H 8.914 0.02 1 152 27 27 ALA HA H 4.907 0.02 1 153 27 27 ALA HB H 0.930 0.02 1 154 28 28 TYR H H 10.534 0.02 1 155 28 28 TYR HA H 4.615 0.02 1 156 28 28 TYR HB2 H 2.951 0.02 1 157 28 28 TYR HB3 H 3.254 0.02 1 158 28 28 TYR HD1 H 7.294 0.02 1 159 28 28 TYR HD2 H 7.081 0.02 1 160 28 28 TYR HE1 H 6.513 0.02 1 161 28 28 TYR HE2 H 6.358 0.02 1 162 29 29 SER H H 7.531 0.02 1 163 29 29 SER HA H 5.029 0.02 1 164 29 29 SER HB2 H 3.675 0.02 1 165 29 29 SER HB3 H 3.796 0.02 1 166 30 30 PRO HA H 4.120 0.02 1 167 30 30 PRO HB2 H 1.991 0.02 1 168 30 30 PRO HB3 H 2.452 0.02 1 169 30 30 PRO HG2 H 2.126 0.02 1 170 30 30 PRO HG3 H 2.056 0.02 1 171 30 30 PRO HD2 H 3.951 0.02 1 172 30 30 PRO HD3 H 3.951 0.02 1 173 31 31 LEU H H 7.252 0.02 1 174 31 31 LEU HA H 4.082 0.02 1 175 31 31 LEU HB2 H 1.479 0.02 1 176 31 31 LEU HB3 H 1.369 0.02 1 177 31 31 LEU HG H 1.454 0.02 1 178 31 31 LEU HD1 H 0.759 0.02 1 179 31 31 LEU HD2 H 0.814 0.02 1 180 32 32 LEU H H 7.273 0.02 1 181 32 32 LEU HA H 4.123 0.02 1 182 32 32 LEU HB2 H 1.362 0.02 1 183 32 32 LEU HB3 H 1.436 0.02 1 184 32 32 LEU HG H 1.434 0.02 1 185 32 32 LEU HD1 H 0.601 0.02 1 186 32 32 LEU HD2 H 0.672 0.02 1 187 33 33 GLN H H 8.124 0.02 1 188 33 33 GLN HA H 3.798 0.02 1 189 33 33 GLN HB2 H 2.168 0.02 1 190 33 33 GLN HB3 H 2.215 0.02 1 191 33 33 GLN HG2 H 2.239 0.02 1 192 33 33 GLN HG3 H 2.296 0.02 1 193 33 33 GLN HE21 H 7.555 0.02 1 194 33 33 GLN HE22 H 6.708 0.02 1 195 34 34 GLN H H 6.860 0.02 1 196 34 34 GLN HA H 4.747 0.02 1 197 34 34 GLN HB2 H 2.232 0.02 1 198 34 34 GLN HB3 H 1.797 0.02 1 199 34 34 GLN HG2 H 2.143 0.02 1 200 34 34 GLN HG3 H 2.203 0.02 1 201 34 34 GLN HE21 H 7.398 0.02 1 202 34 34 GLN HE22 H 6.911 0.02 1 203 35 35 CYS H H 9.366 0.02 1 204 35 35 CYS HA H 5.770 0.02 1 205 35 35 CYS HB2 H 3.653 0.02 1 206 35 35 CYS HB3 H 2.853 0.02 1 207 36 36 HIS H H 9.771 0.02 1 208 36 36 HIS HA H 5.326 0.02 1 209 36 36 HIS HB2 H 3.295 0.02 1 210 36 36 HIS HB3 H 3.022 0.02 1 211 36 36 HIS HD2 H 7.029 0.02 1 212 36 36 HIS HE1 H 8.403 0.02 1 213 37 37 PRO HA H 4.309 0.02 1 214 37 37 PRO HB2 H 0.842 0.02 1 215 37 37 PRO HB3 H 1.306 0.02 1 216 37 37 PRO HG2 H 1.587 0.02 1 217 37 37 PRO HG3 H 0.974 0.02 1 218 37 37 PRO HD2 H 3.373 0.02 1 219 37 37 PRO HD3 H 3.279 0.02 1 220 38 38 PHE H H 8.815 0.02 1 221 38 38 PHE HA H 4.645 0.02 1 222 38 38 PHE HB2 H 2.896 0.02 1 223 38 38 PHE HB3 H 2.796 0.02 1 224 38 38 PHE HD1 H 6.680 0.02 1 225 38 38 PHE HD2 H 6.680 0.02 1 226 38 38 PHE HE1 H 6.995 0.02 1 227 38 38 PHE HE2 H 6.995 0.02 1 228 38 38 PHE HZ H 6.748 0.02 1 229 39 39 VAL H H 8.273 0.02 1 230 39 39 VAL HA H 3.646 0.02 1 231 39 39 VAL HB H 1.613 0.02 1 232 39 39 VAL HG1 H 0.360 0.02 1 233 39 39 VAL HG2 H 0.507 0.02 1 234 40 40 TYR H H 8.495 0.02 1 235 40 40 TYR HA H 4.964 0.02 1 236 40 40 TYR HB2 H 2.410 0.02 1 237 40 40 TYR HB3 H 2.694 0.02 1 238 40 40 TYR HD1 H 6.750 0.02 1 239 40 40 TYR HD2 H 7.831 0.02 1 240 40 40 TYR HE1 H 6.676 0.02 1 241 40 40 TYR HE2 H 6.575 0.02 1 242 41 41 GLY H H 8.727 0.02 1 243 41 41 GLY HA2 H 3.618 0.02 1 244 41 41 GLY HA3 H 3.368 0.02 1 245 42 42 GLY H H 4.407 0.02 1 246 42 42 GLY HA2 H 3.003 0.02 1 247 42 42 GLY HA3 H 4.190 0.02 1 248 43 43 CYS H H 7.558 0.02 1 249 43 43 CYS HA H 4.923 0.02 1 250 43 43 CYS HB2 H 2.784 0.02 1 251 43 43 CYS HB3 H 3.861 0.02 1 252 44 44 GLU H H 9.188 0.02 1 253 44 44 GLU HA H 3.884 0.02 1 254 44 44 GLU HB2 H 1.960 0.02 1 255 44 44 GLU HB3 H 2.281 0.02 1 256 44 44 GLU HG2 H 2.115 0.02 2 257 44 44 GLU HG3 H 2.183 0.02 2 258 45 45 GLY H H 8.374 0.02 1 259 45 45 GLY HA2 H 3.847 0.02 1 260 45 45 GLY HA3 H 4.237 0.02 1 261 46 46 ASN H H 8.028 0.02 1 262 46 46 ASN HA H 4.846 0.02 1 263 46 46 ASN HB2 H 3.052 0.02 1 264 46 46 ASN HB3 H 2.764 0.02 1 265 46 46 ASN HD21 H 8.332 0.02 2 266 46 46 ASN HD22 H 8.162 0.02 2 267 47 47 GLY H H 8.156 0.02 1 268 47 47 GLY HA2 H 3.868 0.02 1 269 47 47 GLY HA3 H 3.442 0.02 1 270 48 48 ASN H H 8.058 0.02 1 271 48 48 ASN HA H 4.783 0.02 1 272 48 48 ASN HB2 H 2.734 0.02 1 273 48 48 ASN HB3 H 3.111 0.02 1 274 48 48 ASN HD21 H 7.631 0.02 2 275 48 48 ASN HD22 H 7.632 0.02 2 276 49 49 ASN H H 6.243 0.02 1 277 49 49 ASN HA H 4.546 0.02 1 278 49 49 ASN HB2 H 2.299 0.02 1 279 49 49 ASN HB3 H 2.547 0.02 1 280 49 49 ASN HD21 H 7.345 0.02 1 281 49 49 ASN HD22 H 3.004 0.02 1 282 50 50 PHE H H 9.632 0.02 1 283 50 50 PHE HA H 4.927 0.02 1 284 50 50 PHE HB2 H 2.645 0.02 1 285 50 50 PHE HB3 H 3.354 0.02 1 286 50 50 PHE HD1 H 7.198 0.02 1 287 50 50 PHE HD2 H 7.198 0.02 1 288 50 50 PHE HE1 H 7.135 0.02 1 289 50 50 PHE HE2 H 7.135 0.02 1 290 50 50 PHE HZ H 7.046 0.02 1 291 51 51 HIS H H 9.833 0.02 1 292 51 51 HIS HA H 4.434 0.02 1 293 51 51 HIS HB2 H 3.324 0.02 1 294 51 51 HIS HB3 H 3.450 0.02 1 295 51 51 HIS HD2 H 7.380 0.02 1 296 52 52 SER H H 7.434 0.02 1 297 52 52 SER HA H 4.344 0.02 1 298 52 52 SER HB2 H 3.955 0.02 1 299 52 52 SER HB3 H 3.798 0.02 1 300 53 53 ARG H H 7.795 0.02 1 301 53 53 ARG HA H 2.479 0.02 1 302 53 53 ARG HB2 H -0.773 0.02 1 303 53 53 ARG HB3 H 0.678 0.02 1 304 53 53 ARG HG2 H 0.761 0.02 1 305 53 53 ARG HG3 H 0.991 0.02 1 306 53 53 ARG HD2 H 2.790 0.02 1 307 53 53 ARG HD3 H 2.847 0.02 1 308 53 53 ARG HE H 7.277 0.02 1 309 54 54 GLU H H 8.647 0.02 1 310 54 54 GLU HA H 3.654 0.02 1 311 54 54 GLU HB2 H 1.818 0.02 1 312 54 54 GLU HB3 H 1.671 0.02 1 313 54 54 GLU HG2 H 2.053 0.02 1 314 54 54 GLU HG3 H 2.249 0.02 1 315 55 55 SER H H 7.797 0.02 1 316 55 55 SER HA H 4.042 0.02 1 317 55 55 SER HB2 H 3.891 0.02 1 318 55 55 SER HB3 H 3.891 0.02 1 319 56 56 CYS H H 6.918 0.02 1 320 56 56 CYS HA H 2.124 0.02 1 321 56 56 CYS HB2 H 2.780 0.02 1 322 56 56 CYS HB3 H 3.185 0.02 1 323 57 57 GLU H H 8.275 0.02 1 324 57 57 GLU HA H 3.714 0.02 1 325 57 57 GLU HB2 H 1.829 0.02 2 326 57 57 GLU HB3 H 1.905 0.02 2 327 57 57 GLU HG2 H 2.314 0.02 2 328 57 57 GLU HG3 H 2.462 0.02 2 329 58 58 ASP H H 7.621 0.02 1 330 58 58 ASP HA H 4.313 0.02 1 331 58 58 ASP HB2 H 2.569 0.02 1 332 58 58 ASP HB3 H 2.569 0.02 1 333 59 59 ALA H H 6.944 0.02 1 334 59 59 ALA HA H 4.103 0.02 1 335 59 59 ALA HB H 1.268 0.02 1 336 60 60 CYS H H 7.528 0.02 1 337 60 60 CYS HA H 4.848 0.02 1 338 60 60 CYS HB2 H 2.006 0.02 1 339 60 60 CYS HB3 H 1.496 0.02 1 340 61 61 PRO HA H 4.361 0.02 1 341 61 61 PRO HB2 H 1.858 0.02 1 342 61 61 PRO HB3 H 1.828 0.02 1 343 61 61 PRO HG2 H 1.692 0.02 1 344 61 61 PRO HG3 H 1.692 0.02 1 345 61 61 PRO HD2 H 3.203 0.02 1 346 61 61 PRO HD3 H 2.824 0.02 1 347 62 62 VAL H H 8.239 0.02 1 348 62 62 VAL HA H 4.067 0.02 1 349 62 62 VAL HB H 2.099 0.02 1 350 62 62 VAL HG1 H 0.884 0.02 1 351 62 62 VAL HG2 H 0.946 0.02 1 352 63 63 VAL H H 7.987 0.02 1 353 63 63 VAL HA H 3.970 0.02 1 354 63 63 VAL HB H 1.903 0.02 1 355 63 63 VAL HG1 H 0.739 0.02 1 356 63 63 VAL HG2 H 0.822 0.02 1 357 64 64 ASP H H 8.310 0.02 1 358 64 64 ASP HA H 4.477 0.02 1 359 64 64 ASP HB2 H 2.579 0.02 2 360 64 64 ASP HB3 H 2.617 0.02 2 361 65 65 HIS H H 8.465 0.02 1 362 65 65 HIS HA H 4.487 0.02 1 363 65 65 HIS HB2 H 2.894 0.02 1 364 65 65 HIS HB3 H 3.151 0.02 1 stop_ save_