data_25691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the kallikrein inhibitor SPINK6 ; _BMRB_accession_number 25691 _BMRB_flat_file_name bmr25691.str _Entry_type original _Submission_date 2015-07-06 _Accession_date 2015-07-06 _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 Groetzinger Joachim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 237 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-14 original BMRB . stop_ _Original_release_date 2016-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the kallikrein-related peptidases inhibitor SPINK6 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26828269 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung Sascha . . 2 Fischer Jan . . 3 Spudy Bjorn . . 4 Kerkow Tim . . 5 Sonnichsen Frank D. . 6 Xue Li . . 7 Bonvin Alexandre M.J.J. . 8 Goettig Peter . . 9 Magdolen Viktor . . 10 Meyer-Hoffert Ulf . . 11 Groetzinger Joachim . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 471 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 108 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'kallikrein inhibitor SPINK6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 6077.895 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; QGGQVDCGEFQDTKVYCTRE SNPHCGSDGQTYGNKCAFCK AIVKSGGKISLKHPGKC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 GLY 3 3 GLY 4 4 GLN 5 5 VAL 6 6 ASP 7 7 CYS 8 8 GLY 9 9 GLU 10 10 PHE 11 11 GLN 12 12 ASP 13 13 THR 14 14 LYS 15 15 VAL 16 16 TYR 17 17 CYS 18 18 THR 19 19 ARG 20 20 GLU 21 21 SER 22 22 ASN 23 23 PRO 24 24 HIS 25 25 CYS 26 26 GLY 27 27 SER 28 28 ASP 29 29 GLY 30 30 GLN 31 31 THR 32 32 TYR 33 33 GLY 34 34 ASN 35 35 LYS 36 36 CYS 37 37 ALA 38 38 PHE 39 39 CYS 40 40 LYS 41 41 ALA 42 42 ILE 43 43 VAL 44 44 LYS 45 45 SER 46 46 GLY 47 47 GLY 48 48 LYS 49 49 ILE 50 50 SER 51 51 LEU 52 52 LYS 53 53 HIS 54 54 PRO 55 55 GLY 56 56 LYS 57 57 CYS 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 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 $entity 'recombinant technology' . Escherichia coli . pet32a 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 0.5 mM '[U-100% 13C; U-100% 15N]' Phosphat 10 mM 'natural abundance' NaCl 150 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 0.15 . M pH 7.4 . pH pressure 1 . atm temperature 303 . 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 TMS C 13 'methyl carbon' ppm 0 na indirect . . . 0.25145020 water H 1 protons ppm 4.79 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D H(CCO)NH' '3D HNCACB' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' 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 entity _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 GLN H H 7.9120 . 1 2 1 1 GLN N N 125.0520 . 1 3 2 2 GLY H H 8.5580 . 1 4 2 2 GLY HA2 H 4.0030 . 2 5 2 2 GLY HA3 H 4.0030 . 2 6 2 2 GLY N N 109.2550 . 1 7 3 3 GLY H H 8.4260 . 1 8 3 3 GLY HA2 H 3.9700 . 2 9 3 3 GLY HA3 H 3.9700 . 2 10 3 3 GLY N N 108.7600 . 1 11 4 4 GLN H H 8.2470 . 1 12 4 4 GLN HA H 4.3960 . 1 13 4 4 GLN HB2 H 2.1060 . 2 14 4 4 GLN HB3 H 1.9660 . 2 15 4 4 GLN HG2 H 2.3450 . 2 16 4 4 GLN HG3 H 2.3450 . 2 17 4 4 GLN N N 119.4810 . 1 18 5 5 VAL H H 8.4020 . 1 19 5 5 VAL HA H 4.1250 . 1 20 5 5 VAL HB H 2.0180 . 1 21 5 5 VAL HG2 H 0.9580 . 2 22 5 5 VAL N N 121.6150 . 1 23 6 6 ASP H H 8.6940 . 1 24 6 6 ASP HB2 H 2.8640 . 2 25 6 6 ASP HB3 H 2.5660 . 2 26 6 6 ASP N N 125.3720 . 1 27 7 7 CYS H H 8.7660 . 1 28 7 7 CYS HA H 5.0260 . 1 29 7 7 CYS HB2 H 3.3310 . 2 30 7 7 CYS HB3 H 2.6800 . 2 31 7 7 CYS N N 123.7280 . 1 32 8 8 GLY H H 8.7600 . 1 33 8 8 GLY HA2 H 3.9360 . 2 34 8 8 GLY HA3 H 3.6820 . 2 35 8 8 GLY N N 111.7170 . 1 36 9 9 GLU H H 8.8560 . 1 37 9 9 GLU HA H 4.0410 . 1 38 9 9 GLU HB2 H 1.4240 . 2 39 9 9 GLU HB3 H 1.4240 . 2 40 9 9 GLU HG2 H 1.4240 . 2 41 9 9 GLU N N 119.5020 . 1 42 10 10 PHE H H 7.5950 . 1 43 10 10 PHE HA H 4.7820 . 1 44 10 10 PHE HB2 H 3.4510 . 2 45 10 10 PHE HB3 H 2.4920 . 2 46 10 10 PHE N N 116.5130 . 1 47 11 11 GLN H H 7.4670 . 1 48 11 11 GLN HA H 3.9630 . 1 49 11 11 GLN HB2 H 2.0190 . 2 50 11 11 GLN HB3 H 2.0190 . 2 51 11 11 GLN HG2 H 2.3100 . 2 52 11 11 GLN HG3 H 2.3100 . 2 53 11 11 GLN N N 118.0420 . 1 54 12 12 ASP H H 7.9500 . 1 55 12 12 ASP HA H 4.5030 . 1 56 12 12 ASP HB2 H 2.5610 . 2 57 12 12 ASP HB3 H 2.6920 . 2 58 12 12 ASP N N 120.3130 . 1 59 13 13 THR H H 8.2390 . 1 60 13 13 THR HA H 4.0900 . 1 61 13 13 THR HB H 4.2800 . 1 62 13 13 THR HG2 H 1.2810 . 1 63 13 13 THR N N 118.0130 . 1 64 14 14 LYS H H 8.4530 . 1 65 14 14 LYS HA H 4.1610 . 1 66 14 14 LYS HB2 H 1.7730 . 2 67 14 14 LYS HB3 H 1.7730 . 2 68 14 14 LYS HG2 H 1.3900 . 2 69 14 14 LYS N N 119.9420 . 1 70 15 15 VAL H H 7.2890 . 1 71 15 15 VAL HA H 3.8880 . 1 72 15 15 VAL HB H 2.0090 . 1 73 15 15 VAL HG2 H 0.9750 . 2 74 15 15 VAL N N 120.2120 . 1 75 16 16 TYR H H 8.4150 . 1 76 16 16 TYR HA H 4.6830 . 1 77 16 16 TYR HB2 H 3.0240 . 2 78 16 16 TYR HB3 H 2.8410 . 2 79 16 16 TYR N N 126.8870 . 1 80 17 17 CYS H H 8.6710 . 1 81 17 17 CYS HA H 4.9480 . 1 82 17 17 CYS HB2 H 3.2920 . 2 83 17 17 CYS HB3 H 2.6910 . 2 84 17 17 CYS N N 120.4740 . 1 85 18 18 THR H H 8.3770 . 1 86 18 18 THR HA H 4.6560 . 1 87 18 18 THR HB H 4.5190 . 1 88 18 18 THR HG2 H 1.3530 . 1 89 18 18 THR N N 113.7660 . 1 90 19 19 ARG H H 8.3340 . 1 91 19 19 ARG HA H 4.3140 . 1 92 19 19 ARG HB2 H 2.0560 . 2 93 19 19 ARG HG2 H 1.6350 . 2 94 19 19 ARG HG3 H 1.6350 . 2 95 19 19 ARG HD2 H 3.1800 . 2 96 19 19 ARG HD3 H 3.1800 . 2 97 19 19 ARG N N 116.6210 . 1 98 20 20 GLU H H 8.1850 . 1 99 20 20 GLU HA H 4.1110 . 1 100 20 20 GLU HB2 H 1.9900 . 2 101 20 20 GLU HB3 H 1.9900 . 2 102 20 20 GLU HG2 H 2.2990 . 2 103 20 20 GLU N N 121.8870 . 1 104 21 21 SER H H 8.8590 . 1 105 21 21 SER HA H 3.8580 . 1 106 21 21 SER HB2 H 3.7360 . 2 107 21 21 SER HB3 H 3.7360 . 2 108 21 21 SER N N 118.5960 . 1 109 22 22 ASN H H 9.0450 . 1 110 22 22 ASN HA H 5.0190 . 1 111 22 22 ASN HB2 H 2.9230 . 2 112 22 22 ASN HB3 H 2.9230 . 2 113 22 22 ASN N N 122.8070 . 1 114 24 24 HIS H H 9.0470 . 1 115 24 24 HIS HA H 4.1290 . 1 116 24 24 HIS HB2 H 2.3200 . 2 117 24 24 HIS HB3 H 2.0540 . 2 118 24 24 HIS N N 121.4610 . 1 119 25 25 CYS H H 7.8740 . 1 120 25 25 CYS HA H 5.0960 . 1 121 25 25 CYS HB2 H 2.4660 . 2 122 25 25 CYS HB3 H 1.7830 . 2 123 25 25 CYS N N 122.3060 . 1 124 26 26 GLY H H 9.4680 . 1 125 26 26 GLY HA2 H 4.4570 . 2 126 26 26 GLY HA3 H 4.4570 . 2 127 26 26 GLY N N 116.5610 . 1 128 27 27 SER H H 9.4550 . 1 129 27 27 SER HA H 3.9990 . 1 130 27 27 SER N N 116.7050 . 1 131 28 28 ASP H H 8.8320 . 1 132 28 28 ASP HA H 4.4770 . 1 133 28 28 ASP HB2 H 3.0090 . 2 134 28 28 ASP HB3 H 2.6470 . 2 135 28 28 ASP N N 121.1840 . 1 136 29 29 GLY H H 8.5510 . 1 137 29 29 GLY HA2 H 4.0750 . 2 138 29 29 GLY HA3 H 3.7370 . 2 139 29 29 GLY N N 109.7170 . 1 140 30 30 GLN H H 7.7030 . 1 141 30 30 GLN HA H 4.2940 . 1 142 30 30 GLN HB2 H 1.7520 . 2 143 30 30 GLN HB3 H 1.5860 . 2 144 30 30 GLN HG2 H 1.9300 . 2 145 30 30 GLN HG3 H 1.9300 . 2 146 30 30 GLN N N 119.9190 . 1 147 31 31 THR H H 8.3730 . 1 148 31 31 THR HA H 4.6120 . 1 149 31 31 THR HB H 3.9470 . 1 150 31 31 THR HG2 H 1.0610 . 1 151 31 31 THR N N 120.8520 . 1 152 32 32 TYR H H 9.4680 . 1 153 32 32 TYR HA H 4.4850 . 1 154 32 32 TYR HB2 H 2.8880 . 2 155 32 32 TYR HB3 H 2.7080 . 2 156 32 32 TYR N N 129.1070 . 1 157 33 33 GLY H H 9.1920 . 1 158 33 33 GLY HA2 H 3.9240 . 2 159 33 33 GLY HA3 H 3.6610 . 2 160 33 33 GLY N N 109.0970 . 1 161 34 34 ASN H H 7.3450 . 1 162 34 34 ASN HA H 5.0640 . 1 163 34 34 ASN HB2 H 3.0420 . 2 164 34 34 ASN HB3 H 3.5100 . 2 165 34 34 ASN N N 109.9420 . 1 166 35 35 LYS H H 8.7360 . 1 167 35 35 LYS HA H 3.0290 . 1 168 35 35 LYS HB2 H 1.7220 . 2 169 35 35 LYS HB3 H 1.7220 . 2 170 35 35 LYS N N 119.1280 . 1 171 36 36 CYS H H 7.9580 . 1 172 36 36 CYS HA H 2.5690 . 1 173 36 36 CYS HB2 H 2.1380 . 2 174 36 36 CYS HB3 H 2.7980 . 2 175 36 36 CYS N N 119.7990 . 1 176 37 37 ALA H H 8.4820 . 1 177 37 37 ALA HA H 3.8790 . 1 178 37 37 ALA HB H 1.5260 . 1 179 37 37 ALA N N 122.3560 . 1 180 38 38 PHE H H 7.9990 . 1 181 38 38 PHE HA H 3.5880 . 1 182 38 38 PHE HB2 H 2.7230 . 2 183 38 38 PHE HB3 H 2.7230 . 2 184 38 38 PHE N N 119.3150 . 1 185 39 39 CYS H H 8.8070 . 1 186 39 39 CYS HA H 3.9860 . 1 187 39 39 CYS HB2 H 2.8770 . 2 188 39 39 CYS HB3 H 2.6990 . 2 189 39 39 CYS N N 117.5110 . 1 190 40 40 LYS H H 8.5270 . 1 191 40 40 LYS HA H 3.8540 . 1 192 40 40 LYS HB2 H 1.9110 . 2 193 40 40 LYS HB3 H 1.9110 . 2 194 40 40 LYS HG2 H 1.5680 . 2 195 40 40 LYS HD2 H 1.7160 . 2 196 40 40 LYS HD3 H 1.7160 . 2 197 40 40 LYS N N 119.4650 . 1 198 41 41 ALA H H 7.3330 . 1 199 41 41 ALA HA H 4.0520 . 1 200 41 41 ALA HB H 1.1580 . 1 201 41 41 ALA N N 123.0830 . 1 202 42 42 ILE H H 7.9810 . 1 203 42 42 ILE HA H 3.2100 . 1 204 42 42 ILE HB H 1.7580 . 1 205 42 42 ILE HG12 H 0.5000 . 2 206 42 42 ILE HG2 H 0.6380 . 1 207 42 42 ILE HG2 H 0.8010 . 2 208 42 42 ILE HD1 H 0.2300 . 1 209 42 42 ILE N N 120.8320 . 1 210 43 43 VAL H H 7.8160 . 1 211 43 43 VAL HA H 3.6900 . 1 212 43 43 VAL HB H 2.0640 . 1 213 43 43 VAL HG2 H 0.9920 . 2 214 43 43 VAL N N 121.3410 . 1 215 44 44 LYS H H 8.1300 . 1 216 44 44 LYS HA H 4.0740 . 1 217 44 44 LYS HB2 H 1.9070 . 2 218 44 44 LYS HB3 H 1.9070 . 2 219 44 44 LYS HG2 H 1.5050 . 2 220 44 44 LYS HD2 H 1.6800 . 2 221 44 44 LYS HD3 H 1.6800 . 2 222 44 44 LYS N N 122.2020 . 1 223 45 45 SER H H 7.8630 . 1 224 45 45 SER HA H 4.4750 . 1 225 45 45 SER N N 111.5170 . 1 226 46 46 GLY H H 8.1050 . 1 227 46 46 GLY HA2 H 3.9490 . 2 228 46 46 GLY HA3 H 3.9490 . 2 229 46 46 GLY N N 112.1390 . 1 230 47 47 GLY H H 8.1550 . 1 231 47 47 GLY HA2 H 4.1300 . 2 232 47 47 GLY HA3 H 3.4370 . 2 233 47 47 GLY N N 105.5130 . 1 234 48 48 LYS H H 7.2910 . 1 235 48 48 LYS HA H 4.1470 . 1 236 48 48 LYS HB2 H 1.8930 . 2 237 48 48 LYS HB3 H 1.6780 . 2 238 48 48 LYS HG2 H 1.3680 . 2 239 48 48 LYS HD2 H 1.5230 . 2 240 48 48 LYS HD3 H 1.5230 . 2 241 48 48 LYS HE2 H 3.8500 . 2 242 48 48 LYS HE3 H 3.8500 . 2 243 48 48 LYS N N 118.9180 . 1 244 49 49 ILE H H 7.0530 . 1 245 49 49 ILE HA H 3.9630 . 1 246 49 49 ILE HB H 1.2710 . 1 247 49 49 ILE HG12 H 1.4450 . 2 248 49 49 ILE HG2 H 0.8610 . 1 249 49 49 ILE HG2 H 1.4450 . 2 250 49 49 ILE HD1 H 0.7620 . 1 251 49 49 ILE N N 118.0740 . 1 252 50 50 SER H H 8.8190 . 1 253 50 50 SER HA H 4.6770 . 1 254 50 50 SER HB2 H 3.7370 . 2 255 50 50 SER HB3 H 4.0020 . 2 256 50 50 SER N N 118.5670 . 1 257 51 51 LEU H H 9.1080 . 1 258 51 51 LEU HA H 4.3360 . 1 259 51 51 LEU HB2 H 2.0030 . 2 260 51 51 LEU HB3 H 1.3180 . 2 261 51 51 LEU HG H 0.9510 . 1 262 51 51 LEU HD1 H 0.2940 . 2 263 51 51 LEU HD2 H 0.6950 . 2 264 51 51 LEU N N 121.9240 . 1 265 52 52 LYS H H 9.2130 . 1 266 52 52 LYS HA H 4.3150 . 1 267 52 52 LYS HB2 H 1.4270 . 2 268 52 52 LYS HB3 H 1.4270 . 2 269 52 52 LYS HG2 H 1.1960 . 2 270 52 52 LYS HD2 H 1.7150 . 2 271 52 52 LYS HD3 H 1.7150 . 2 272 52 52 LYS N N 131.8590 . 1 273 53 53 HIS H H 7.1090 . 1 274 53 53 HIS HA H 4.8800 . 1 275 53 53 HIS HB2 H 3.7500 . 2 276 53 53 HIS HB3 H 3.1120 . 2 277 53 53 HIS N N 107.3670 . 1 278 55 55 GLY H H 7.8930 . 1 279 55 55 GLY HA2 H 4.4080 . 2 280 55 55 GLY HA3 H 3.4580 . 2 281 55 55 GLY N N 114.1040 . 1 282 56 56 LYS H H 7.9600 . 1 283 56 56 LYS HA H 3.9780 . 1 284 56 56 LYS HB2 H 1.7310 . 2 285 56 56 LYS HB3 H 1.7310 . 2 286 56 56 LYS HG2 H 1.3990 . 2 287 56 56 LYS N N 113.7930 . 1 288 57 57 CYS H H 8.1490 . 1 289 57 57 CYS HA H 4.3660 . 1 290 57 57 CYS HB2 H 3.0870 . 2 291 57 57 CYS HB3 H 2.5060 . 2 292 57 57 CYS N N 124.4070 . 1 stop_ save_