data_12020 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shifts Assignment for wild-type SPINK1 ; _BMRB_accession_number 12020 _BMRB_flat_file_name bmr12020.str _Entry_type original _Submission_date 2018-06-01 _Accession_date 2018-06-04 _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 Sebak Fanni . . 2 Bodor Andrea . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-07 original BMRB . stop_ _Original_release_date 2018-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30543823 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boros Eszter . . 2 Sebak Fanni . . 3 Heja David . . 4 Szakacs David . . 5 Zboray Katalin . . 6 Schlosser Gitta . . 7 Micsonai Andras . . 8 Kardos Jozsef . . 9 Bodor Andrea . . 10 Pal Gabor . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 3 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 557 _Page_last 575 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'wild-type SPINK1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SPINK1 $wild-type_SPINK1 stop_ _System_molecular_weight 6450 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_wild-type_SPINK1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common wild-type_SPINK1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GSGDSLGREAKCYNELNGCT KIYDPVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 GLY 4 1 ASP 5 2 SER 6 3 LEU 7 4 GLY 8 5 ARG 9 6 GLU 10 7 ALA 11 8 LYS 12 9 CYS 13 10 TYR 14 11 ASN 15 12 GLU 16 13 LEU 17 14 ASN 18 15 GLY 19 16 CYS 20 17 THR 21 18 LYS 22 19 ILE 23 20 TYR 24 21 ASP 25 22 PRO 26 23 VAL 27 24 CYS 28 25 GLY 29 26 THR 30 27 ASP 31 28 GLY 32 29 ASN 33 30 THR 34 31 TYR 35 32 PRO 36 33 ASN 37 34 GLU 38 35 CYS 39 36 VAL 40 37 LEU 41 38 CYS 42 39 PHE 43 40 GLU 44 41 ASN 45 42 ARG 46 43 LYS 47 44 ARG 48 45 GLN 49 46 THR 50 47 SER 51 48 ILE 52 49 LEU 53 50 ILE 54 51 GLN 55 52 LYS 56 53 SER 57 54 GLY 58 55 PRO 59 56 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 $wild-type_SPINK1 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 $wild-type_SPINK1 'recombinant technology' . Escherichia coli . M13KO7 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 $wild-type_SPINK1 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DSS 5 uL 'natural abundance' H2O 450 uL 'natural abundance' D2O 50 uL [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avence _Field_strength 700 _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-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_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 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-1H TOCSY' '2D 1H-1H NOESY' 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 SPINK1 _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 2 5 SER H H 8.775 0.02 1 2 2 5 SER HA H 4.517 0.02 1 3 2 5 SER HB2 H 3.906 0.02 2 4 2 5 SER HB3 H 3.906 0.02 2 5 2 5 SER N N 116.039 0.3 1 6 3 6 LEU H H 8.274 0.02 1 7 3 6 LEU HA H 4.330 0.02 1 8 3 6 LEU HB2 H 1.706 0.02 1 9 3 6 LEU HB3 H 1.625 0.02 1 10 3 6 LEU HG H 1.281 0.02 1 11 3 6 LEU N N 123.882 0.3 1 12 4 7 GLY H H 8.046 0.02 1 13 4 7 GLY HA2 H 4.008 0.02 1 14 4 7 GLY HA3 H 3.747 0.02 1 15 4 7 GLY N N 107.644 0.3 1 16 5 8 ARG H H 8.362 0.02 1 17 5 8 ARG HA H 4.642 0.02 1 18 5 8 ARG HB2 H 1.804 0.02 1 19 5 8 ARG HB3 H 1.735 0.02 1 20 5 8 ARG HD2 H 3.164 0.02 2 21 5 8 ARG HD3 H 3.164 0.02 2 22 5 8 ARG HG2 H 1.550 0.02 1 23 5 8 ARG HG3 H 1.606 0.02 1 24 5 8 ARG N N 119.362 0.3 1 25 6 9 GLU H H 8.599 0.02 1 26 6 9 GLU HA H 4.281 0.02 1 27 6 9 GLU HB2 H 1.984 0.02 1 28 6 9 GLU HB3 H 1.906 0.02 1 29 6 9 GLU HG2 H 2.488 0.02 1 30 6 9 GLU HG3 H 2.424 0.02 1 31 6 9 GLU N N 121.909 0.3 1 32 7 10 ALA H H 8.870 0.02 1 33 7 10 ALA HA H 4.228 0.02 1 34 7 10 ALA HB H 1.306 0.02 1 35 7 10 ALA N N 127.184 0.3 1 36 8 11 LYS H H 8.524 0.02 1 37 8 11 LYS HA H 4.338 0.02 1 38 8 11 LYS HB2 H 1.649 0.02 2 39 8 11 LYS HB3 H 1.649 0.02 2 40 8 11 LYS HD2 H 1.326 0.02 2 41 8 11 LYS HD3 H 1.326 0.02 2 42 8 11 LYS HG2 H 1.402 0.02 2 43 8 11 LYS HG3 H 1.402 0.02 2 44 9 12 CYS H H 8.260 0.02 1 45 9 12 CYS HA H 4.786 0.02 1 46 9 12 CYS HB2 H 2.829 0.02 2 47 9 12 CYS HB3 H 2.829 0.02 2 48 9 12 CYS N N 120.112 0.3 1 49 10 13 TYR H H 8.056 0.02 1 50 10 13 TYR HA H 4.580 0.02 1 51 10 13 TYR HB2 H 3.138 0.02 1 52 10 13 TYR HB3 H 2.933 0.02 1 53 10 13 TYR HD1 H 7.721 0.02 3 54 10 13 TYR HD2 H 7.721 0.02 3 55 10 13 TYR N N 120.757 0.3 1 56 11 14 ASN H H 8.526 0.02 1 57 11 14 ASN HA H 4.622 0.02 1 58 11 14 ASN HB2 H 2.950 0.02 1 59 11 14 ASN HB3 H 2.737 0.02 1 60 11 14 ASN N N 119.307 0.3 1 61 12 15 GLU H H 8.161 0.02 1 62 12 15 GLU HA H 4.463 0.02 1 63 12 15 GLU HB2 H 2.204 0.02 1 64 12 15 GLU HB3 H 1.990 0.02 1 65 12 15 GLU HG2 H 2.453 0.02 1 66 12 15 GLU N N 119.959 0.3 1 67 13 16 LEU H H 8.306 0.02 1 68 13 16 LEU HA H 4.245 0.02 1 69 13 16 LEU HB2 H 1.620 0.02 1 70 13 16 LEU HB3 H 1.620 0.02 1 71 13 16 LEU HD1 H 0.923 0.02 1 72 13 16 LEU HD2 H 0.875 0.02 1 73 13 16 LEU HG H 1.620 0.02 1 74 13 16 LEU N N 122.203 0.3 1 75 14 17 ASN H H 8.401 0.02 1 76 14 17 ASN HA H 4.743 0.02 1 77 14 17 ASN HB2 H 2.890 0.02 1 78 14 17 ASN HB3 H 2.740 0.02 1 79 14 17 ASN N N 117.211 0.3 1 80 15 18 GLY H H 7.899 0.02 1 81 15 18 GLY HA2 H 4.026 0.02 1 82 15 18 GLY HA3 H 3.721 0.02 1 83 15 18 GLY N N 107.941 0.3 1 84 16 19 CYS H H 8.235 0.02 1 85 16 19 CYS HA H 4.892 0.02 1 86 16 19 CYS HB2 H 3.291 0.02 1 87 16 19 CYS HB3 H 2.740 0.02 1 88 16 19 CYS N N 117.803 0.3 1 89 17 20 THR H H 8.258 0.02 1 90 17 20 THR HA H 4.364 0.02 1 91 17 20 THR HB H 4.347 0.02 1 92 17 20 THR HG2 H 1.281 0.02 1 93 17 20 THR N N 114.596 0.3 1 94 18 21 LYS H H 8.425 0.02 1 95 18 21 LYS HA H 4.332 0.02 1 96 18 21 LYS HB2 H 2.006 0.02 2 97 18 21 LYS HB3 H 2.006 0.02 2 98 18 21 LYS HD2 H 1.698 0.02 1 99 18 21 LYS HD3 H 1.670 0.02 1 100 18 21 LYS HG2 H 1.474 0.02 1 101 18 21 LYS HG3 H 1.387 0.02 1 102 18 21 LYS N N 121.945 0.3 1 103 19 22 ILE H H 7.417 0.02 1 104 19 22 ILE HA H 4.061 0.02 1 105 19 22 ILE HB H 1.817 0.02 1 106 19 22 ILE HD1 H 0.896 0.02 1 107 20 23 TYR H H 8.839 0.02 1 108 20 23 TYR HA H 4.787 0.02 1 109 20 23 TYR HB2 H 3.105 0.02 1 110 20 23 TYR HB3 H 2.958 0.02 1 111 21 24 ASP H H 8.660 0.02 1 112 21 24 ASP HA H 4.852 0.02 1 113 21 24 ASP HB2 H 2.815 0.02 1 114 21 24 ASP HB3 H 2.650 0.02 1 115 21 24 ASP N N 121.088 0.3 1 116 22 25 PRO HA H 4.440 0.02 1 117 22 25 PRO HB2 H 1.746 0.02 2 118 22 25 PRO HB3 H 1.746 0.02 2 119 22 25 PRO HD2 H 3.366 0.02 2 120 22 25 PRO HD3 H 3.366 0.02 2 121 22 25 PRO HG2 H 1.642 0.02 2 122 22 25 PRO HG3 H 1.642 0.02 2 123 23 26 VAL H H 8.196 0.02 1 124 23 26 VAL HA H 4.700 0.02 1 125 23 26 VAL HB H 2.102 0.02 1 126 23 26 VAL HG1 H 0.940 0.02 1 127 23 26 VAL HG2 H 0.655 0.02 1 128 23 26 VAL N N 109.986 0.3 1 129 24 27 CYS H H 8.574 0.02 1 130 24 27 CYS HA H 5.360 0.02 1 131 24 27 CYS HB2 H 2.919 0.02 1 132 24 27 CYS HB3 H 2.781 0.02 1 133 24 27 CYS N N 121.973 0.3 1 134 25 28 GLY H H 9.716 0.02 1 135 25 28 GLY HA2 H 5.209 0.02 1 136 25 28 GLY HA3 H 4.283 0.02 1 137 25 28 GLY N N 116.143 0.3 1 138 26 29 THR H H 9.050 0.02 1 139 26 29 THR HA H 4.192 0.02 1 140 26 29 THR N N 114.157 0.3 1 141 27 30 ASP H H 8.451 0.02 1 142 27 30 ASP HA H 4.549 0.02 1 143 27 30 ASP HB2 H 3.036 0.02 1 144 27 30 ASP HB3 H 2.743 0.02 1 145 27 30 ASP N N 118.451 0.3 1 146 28 31 GLY H H 8.327 0.02 1 147 28 31 GLY HA2 H 4.135 0.02 1 148 28 31 GLY HA3 H 3.747 0.02 1 149 28 31 GLY N N 108.622 0.3 1 150 29 32 ASN H H 7.894 0.02 1 151 29 32 ASN HA H 4.955 0.02 1 152 29 32 ASN HB2 H 2.809 0.02 1 153 29 32 ASN HB3 H 2.160 0.02 1 154 29 32 ASN N N 118.181 0.3 1 155 30 33 THR H H 8.656 0.02 1 156 30 33 THR HA H 4.882 0.02 1 157 30 33 THR HB H 4.005 0.02 1 158 30 33 THR HG2 H 1.141 0.02 1 159 30 33 THR N N 121.088 0.3 1 160 31 34 TYR H H 9.576 0.02 1 161 31 34 TYR HA H 4.764 0.02 1 162 31 34 TYR HB2 H 2.733 0.02 1 163 31 34 TYR HB3 H 2.676 0.02 1 164 31 34 TYR N N 128.833 0.3 1 165 32 35 PRO HA H 4.161 0.02 1 166 32 35 PRO HB2 H 2.359 0.02 2 167 32 35 PRO HB3 H 2.359 0.02 2 168 32 35 PRO HD2 H 3.323 0.02 2 169 32 35 PRO HD3 H 3.323 0.02 2 170 32 35 PRO HG2 H 2.218 0.02 2 171 32 35 PRO HG3 H 2.218 0.02 2 172 33 36 ASN H H 7.037 0.02 1 173 33 36 ASN HA H 4.803 0.02 1 174 33 36 ASN HB2 H 3.380 0.02 1 175 33 36 ASN HB3 H 3.079 0.02 1 176 33 36 ASN N N 116.866 0.3 1 177 34 37 GLU H H 9.314 0.02 1 178 34 37 GLU HA H 3.838 0.02 1 179 34 37 GLU HB2 H 2.199 0.02 1 180 34 37 GLU HB3 H 2.139 0.02 1 181 34 37 GLU HG2 H 2.469 0.02 2 182 34 37 GLU HG3 H 2.469 0.02 2 183 34 37 GLU N N 117.984 0.3 1 184 35 38 CYS H H 8.297 0.02 1 185 35 38 CYS HA H 4.845 0.02 1 186 35 38 CYS HB2 H 3.446 0.02 1 187 35 38 CYS HB3 H 3.081 0.02 1 188 35 38 CYS N N 122.451 0.3 1 189 36 39 VAL H H 8.462 0.02 1 190 36 39 VAL HA H 3.755 0.02 1 191 36 39 VAL HB H 2.020 0.02 1 192 36 39 VAL HG1 H 1.284 0.02 1 193 36 39 VAL HG2 H 1.211 0.02 1 194 36 39 VAL N N 122.065 0.3 1 195 37 40 LEU H H 7.058 0.02 1 196 37 40 LEU HA H 3.656 0.02 1 197 37 40 LEU HB2 H 1.747 0.02 1 198 37 40 LEU HB3 H 0.706 0.02 1 199 37 40 LEU HG H 1.007 0.02 1 200 38 41 CYS H H 8.261 0.02 1 201 38 41 CYS HA H 4.188 0.02 1 202 38 41 CYS HB2 H 3.462 0.02 1 203 38 41 CYS HB3 H 3.204 0.02 1 204 38 41 CYS N N 118.178 0.3 1 205 39 42 PHE H H 8.922 0.02 1 206 39 42 PHE HA H 4.161 0.02 1 207 39 42 PHE HB2 H 3.319 0.02 2 208 39 42 PHE HB3 H 3.319 0.02 2 209 39 42 PHE N N 122.109 0.3 1 210 40 43 GLU H H 8.888 0.02 1 211 40 43 GLU HA H 4.069 0.02 1 212 40 43 GLU HB2 H 2.224 0.02 2 213 40 43 GLU HB3 H 2.224 0.02 2 214 40 43 GLU HG2 H 2.815 0.02 2 215 40 43 GLU HG3 H 2.815 0.02 2 216 40 43 GLU N N 120.111 0.3 1 217 41 44 ASN H H 8.545 0.02 1 218 41 44 ASN HA H 4.643 0.02 1 219 41 44 ASN HB2 H 2.965 0.02 2 220 41 44 ASN HB3 H 2.965 0.02 2 221 41 44 ASN N N 118.489 0.3 1 222 42 45 ARG H H 7.699 0.02 1 223 42 45 ARG HA H 4.131 0.02 1 224 42 45 ARG HB2 H 1.901 0.02 1 225 42 45 ARG HB3 H 1.800 0.02 1 226 42 45 ARG HD2 H 3.140 0.02 2 227 42 45 ARG HD3 H 3.140 0.02 2 228 42 45 ARG HG2 H 1.614 0.02 2 229 42 45 ARG HG3 H 1.614 0.02 2 230 42 45 ARG N N 119.181 0.3 1 231 44 47 ARG H H 8.008 0.02 1 232 44 47 ARG HA H 4.419 0.02 1 233 44 47 ARG HB2 H 1.827 0.02 1 234 44 47 ARG HB3 H 1.700 0.02 1 235 44 47 ARG HG2 H 1.686 0.02 2 236 44 47 ARG HG3 H 1.686 0.02 2 237 45 48 GLN H H 8.018 0.02 1 238 45 48 GLN HA H 4.099 0.02 1 239 45 48 GLN HB2 H 2.196 0.02 2 240 45 48 GLN HB3 H 2.196 0.02 2 241 45 48 GLN HG2 H 2.320 0.02 2 242 45 48 GLN HG3 H 2.320 0.02 2 243 45 48 GLN N N 117.097 0.3 1 244 46 49 THR H H 8.165 0.02 1 245 46 49 THR HA H 4.577 0.02 1 246 46 49 THR HB H 4.251 0.02 1 247 46 49 THR HG2 H 1.137 0.02 1 248 46 49 THR N N 115.634 0.3 1 249 47 50 SER H H 8.651 0.02 1 250 47 50 SER HA H 4.407 0.02 1 251 47 50 SER HB2 H 3.754 0.02 1 252 47 50 SER HB3 H 3.639 0.02 1 253 47 50 SER N N 118.058 0.3 1 254 48 51 ILE H H 7.999 0.02 1 255 48 51 ILE HA H 3.753 0.02 1 256 48 51 ILE HB H 1.981 0.02 1 257 48 51 ILE HD1 H 0.844 0.02 1 258 48 51 ILE HG12 H 1.822 0.02 1 259 48 51 ILE HG13 H 1.353 0.02 1 260 48 51 ILE HG2 H 1.126 0.02 1 261 48 51 ILE N N 122.925 0.3 1 262 49 52 LEU H H 7.561 0.02 1 263 49 52 LEU HA H 4.603 0.02 1 264 49 52 LEU HB2 H 1.668 0.02 2 265 49 52 LEU HB3 H 1.668 0.02 2 266 49 52 LEU HG H 1.647 0.02 1 267 49 52 LEU N N 127.685 0.3 1 268 50 53 ILE H H 9.021 0.02 1 269 50 53 ILE HA H 3.961 0.02 1 270 50 53 ILE HB H 1.712 0.02 1 271 50 53 ILE HD1 H 0.767 0.02 1 272 50 53 ILE HG12 H 0.547 0.02 2 273 50 53 ILE HG13 H 0.547 0.02 2 274 50 53 ILE HG2 H 0.671 0.02 1 275 50 53 ILE N N 118.705 0.3 1 276 51 54 GLN H H 9.683 0.02 1 277 51 54 GLN HA H 4.262 0.02 1 278 51 54 GLN HB2 H 1.815 0.02 2 279 51 54 GLN HB3 H 1.815 0.02 2 280 51 54 GLN HG2 H 2.260 0.02 2 281 51 54 GLN HG3 H 2.260 0.02 2 282 51 54 GLN N N 130.622 0.3 1 283 52 55 LYS H H 7.605 0.02 1 284 52 55 LYS HA H 4.598 0.02 1 285 52 55 LYS HB2 H 1.824 0.02 2 286 52 55 LYS HB3 H 1.824 0.02 2 287 52 55 LYS HD2 H 1.632 0.02 2 288 52 55 LYS HD3 H 1.632 0.02 2 289 52 55 LYS HG2 H 1.238 0.02 2 290 52 55 LYS HG3 H 1.238 0.02 2 291 52 55 LYS N N 112.020 0.3 1 292 53 56 SER H H 8.699 0.02 1 293 53 56 SER HA H 4.447 0.02 1 294 53 56 SER HB2 H 3.976 0.02 1 295 53 56 SER HB3 H 3.881 0.02 1 296 53 56 SER N N 116.891 0.3 1 297 54 57 GLY H H 7.924 0.02 1 298 54 57 GLY HA2 H 4.309 0.02 1 299 54 57 GLY HA3 H 3.590 0.02 1 300 54 57 GLY N N 112.424 0.3 1 301 55 58 PRO HA H 4.371 0.02 1 302 55 58 PRO HB2 H 2.209 0.02 1 303 55 58 PRO HB3 H 1.986 0.02 1 304 55 58 PRO HD2 H 3.542 0.02 1 305 55 58 PRO HD3 H 3.436 0.02 1 306 55 58 PRO HG2 H 2.062 0.02 2 307 55 58 PRO HG3 H 2.062 0.02 2 stop_ save_