data_30414 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lactam cyclised mimetic of a fragment of p21 ; _BMRB_accession_number 30414 _BMRB_flat_file_name bmr30414.str _Entry_type original _Submission_date 2018-02-25 _Accession_date 2018-02-25 _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 Wegener K. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-06 update BMRB 'update entry citation' 2018-06-25 original author 'original release' stop_ _Original_release_date 2018-04-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Rational design of a 310-helical PIP-box mimetic targeting PCNA - the human sliding clamp ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29917264 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wegener K. L. . 2 McGrath A. E. . 3 Dixon N. E. . 4 Oakley A. J. . 5 Scanlon D. B. . 6 Abell A. D. . 7 Bruning J. B. . stop_ _Journal_abbreviation Chemistry _Journal_volume 24 _Journal_issue 44 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11325 _Page_last 11331 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name p21 _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 1801.061 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRKRRQXSMTEFYH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 139 GLY 2 140 ARG 3 141 LYS 4 142 ARG 5 143 ARG 6 144 GLN 7 145 DAB 8 146 SER 9 147 MET 10 148 THR 11 149 GLU 12 150 PHE 13 151 TYR 14 152 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '2,4-DIAMINOBUTYRIC ACID' _BMRB_code DAB _PDB_code DAB _Standard_residue_derivative . _Molecular_mass 118.134 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? ND ND N . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG ND ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING ND HD1 ? ? SING ND HD2 ? ? SING OXT HXT ? ? 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_1 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.3 mM NA ACR2, 0.1 mM NA DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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 INOVA _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_1 save_ save_1D_1H_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _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 . M pH 5.95 0.01 pH pressure 1 . atm temperature 298 0.1 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 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 NOESY' '2D TOCSY' '2D COSY' '1D 1H' 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 1 140 2 ARG HA H 4.365 0.005 1 2 140 2 ARG HB2 H 1.830 0.007 2 3 140 2 ARG HB3 H 1.747 0.0 2 4 140 2 ARG HG2 H 1.637 0.004 1 5 140 2 ARG HG3 H 1.637 0.004 1 6 140 2 ARG HD2 H 3.197 0.001 1 7 140 2 ARG HD3 H 3.197 0.001 1 8 141 3 LYS H H 8.523 0.002 1 9 141 3 LYS HA H 4.320 0.003 1 10 141 3 LYS HB2 H 1.769 0.001 1 11 141 3 LYS HB3 H 1.769 0.001 1 12 141 3 LYS HG2 H 1.443 0.004 1 13 141 3 LYS HG3 H 1.443 0.004 1 14 141 3 LYS HD2 H 1.675 0.003 1 15 141 3 LYS HD3 H 1.675 0.003 1 16 141 3 LYS HE2 H 3.000 0.002 1 17 141 3 LYS HE3 H 3.000 0.002 1 18 142 4 ARG H H 8.487 0.001 1 19 142 4 ARG HA H 4.323 . 1 20 142 4 ARG HB2 H 1.808 . 2 21 142 4 ARG HB3 H 1.744 0.0 2 22 142 4 ARG HG2 H 1.619 . 1 23 142 4 ARG HG3 H 1.619 0.0 1 24 143 5 ARG H H 8.488 0.002 1 25 143 5 ARG HA H 4.306 0.009 1 26 143 5 ARG HB2 H 1.813 0.003 2 27 143 5 ARG HB3 H 1.747 0.01 2 28 143 5 ARG HG2 H 1.615 0.003 1 29 143 5 ARG HG3 H 1.616 0.003 1 30 143 5 ARG HD2 H 3.186 . 1 31 143 5 ARG HD3 H 3.186 . 1 32 144 6 GLN H H 8.549 0.003 1 33 144 6 GLN HA H 4.327 0.02 1 34 144 6 GLN HB2 H 2.044 0.006 2 35 144 6 GLN HB3 H 1.940 0.011 2 36 144 6 GLN HG2 H 2.341 0.005 1 37 144 6 GLN HG3 H 2.341 0.005 1 38 144 6 GLN HE21 H 6.894 0.001 1 39 144 6 GLN HE22 H 7.546 0.002 1 40 145 7 DAB H H 8.467 0.004 1 41 145 7 DAB HA H 4.415 0.006 1 42 145 7 DAB HB2 H 2.032 0.006 1 43 145 7 DAB HB3 H 2.032 0.006 1 44 145 7 DAB HD1 H 7.882 0.003 1 45 145 7 DAB HG2 H 3.328 0.004 2 46 145 7 DAB HG3 H 3.319 0.023 2 47 146 8 SER H H 8.703 0.004 1 48 146 8 SER HA H 4.399 0.005 1 49 146 8 SER HB2 H 4.045 0.011 2 50 146 8 SER HB3 H 3.842 0.006 2 51 147 9 MET H H 8.842 0.002 1 52 147 9 MET HA H 4.554 0.002 1 53 147 9 MET HB2 H 2.244 0.002 1 54 147 9 MET HB3 H 2.244 0.002 1 55 147 9 MET HG2 H 2.775 . 2 56 147 9 MET HG3 H 2.700 . 2 57 148 10 THR H H 7.893 0.005 1 58 148 10 THR HA H 4.025 0.003 1 59 148 10 THR HB H 4.224 0.005 1 60 148 10 THR HG2 H 1.179 0.004 1 61 149 11 GLU H H 7.658 0.003 1 62 149 11 GLU HA H 4.203 0.005 1 63 149 11 GLU HB2 H 1.779 0.002 2 64 149 11 GLU HB3 H 1.714 0.002 2 65 149 11 GLU HG2 H 1.979 0.005 2 66 149 11 GLU HG3 H 1.362 0.003 2 67 150 12 PHE H H 7.735 0.003 1 68 150 12 PHE HA H 4.667 0.001 1 69 150 12 PHE HB2 H 2.806 0.005 2 70 150 12 PHE HB3 H 3.189 0.005 2 71 150 12 PHE HD1 H 7.248 0.001 1 72 150 12 PHE HD2 H 7.248 0.001 1 73 150 12 PHE HE1 H 7.287 0.005 1 74 150 12 PHE HE2 H 7.287 0.005 1 75 150 12 PHE HZ H 7.195 0.001 1 76 151 13 TYR H H 7.882 0.005 1 77 151 13 TYR HA H 4.633 0.002 1 78 151 13 TYR HB2 H 3.069 0.004 2 79 151 13 TYR HB3 H 2.917 0.005 2 80 151 13 TYR HD1 H 7.106 0.005 1 81 151 13 TYR HD2 H 7.106 0.005 1 82 151 13 TYR HE1 H 6.811 0.004 1 83 151 13 TYR HE2 H 6.811 0.004 1 84 152 14 HIS H H 7.943 0.003 1 85 152 14 HIS HA H 4.432 0.009 1 86 152 14 HIS HB2 H 3.231 0.008 2 87 152 14 HIS HB3 H 3.098 0.002 2 88 152 14 HIS HD2 H 7.206 0.003 1 89 152 14 HIS HE1 H 8.530 0.001 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30414 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method >>1 89 4.31171 1.81569 143ArgHa 143ArgHbb -9.18391e-05 -7.79473e-04 30.83566 27.28173 1.00000 None parabolic box sum >>2 90 4.30640 1.76259 143ArgHa 143ArgHba -5.71181e-05 -4.57379e-04 33.67433 60.36747 1.00000 None parabolic box sum >>3 98 4.29722 1.61324 143ArgHa 143ArgHg* -1.97367e-05 -1.29278e-04 29.31402 15.01808 1.00000 None parabolic box sum >>4 244 1.73734 8.54238 143ArgHba 144GlnH -1.93783e-05 -1.60074e-04 85.95849 68.31409 1.00000 None parabolic box sum >>5 243 1.81331 8.54823 143ArgHbb 144GlnH -1.93879e-05 -1.51496e-04 45.50700 57.57751 1.00000 None parabolic box sum >>6 146 4.34181 8.46408 144GlnHa 145DabH -3.93933e-04 -0.00278 34.24172 28.40018 1.00000 None parabolic box sum >>7 225 4.33428 2.04286 144GlnHa 144GlnHbb -3.42841e-05 -2.75511e-04 19.97271 18.47916 1.00000 None parabolic box sum >>8 116 1.92803 8.55013 144GlnHba 144GlnH -5.89841e-05 -4.25670e-04 35.11459 13.72540 1.00000 None parabolic box sum >>9 56 6.89431 7.54537 144GlnHe2a 144GlnHe2b -0.00331 -0.02252 26.96365 14.02658 1.00000 None parabolic box sum >>10 214 7.54143 6.89456 144GlnHe2b 144GlnHe2a -0.00325 -0.02169 28.52713 13.16718 1.00000 None parabolic box sum >>11 112 2.34477 8.55096 144GlnHg* 144GlnH -1.56660e-05 -8.49605e-05 36.77893 9.76026 1.00000 None parabolic box sum >>12 235 2.33538 1.95314 144GlnHg* 144GlnHba -1.10824e-04 -9.14750e-04 27.30237 21.01064 1.00000 None parabolic box sum >>13 236 2.34069 2.05270 144GlnHg* 144GlnHbb -1.35434e-04 -0.00112 29.14266 24.15478 1.00000 None parabolic box sum >>14 190 8.45994 3.32983 145DabH 145DabHgb -3.23791e-05 -2.42751e-04 28.04886 35.43267 1.00000 None parabolic box sum >>15 199 8.46259 2.03854 145DabH 145DabHb* -4.35878e-05 -3.40745e-04 29.01371 39.48292 1.00000 None parabolic box sum >>16 71 4.42447 8.46594 145DabHa 145DabH -7.06955e-05 -5.23403e-04 91.49198 14.67363 1.00000 None parabolic box sum >>17 75 4.41532 7.88391 145DabHa 145DabHd1 -6.30059e-05 -4.81727e-04 32.58483 19.57841 1.00000 None parabolic box sum >>18 80 4.40945 3.33463 145DabHa 145DabHgb -3.69880e-05 -3.18959e-04 23.38909 18.06422 1.00000 None parabolic box sum >>19 81 4.41133 3.34027 145DabHa 145DabHga -5.22552e-05 -3.40917e-04 24.29119 14.50800 1.00000 None parabolic box sum >>20 223 4.40994 2.04020 145DabHa 145DabHb* -8.29367e-05 -6.79927e-04 27.78207 36.13704 1.00000 None parabolic box sum >>21 74 2.03302 8.46473 145DabHb* 145DabH -1.64739e-04 -0.00123 43.90799 15.78262 1.00000 None parabolic box sum >>22 78 2.02654 7.88071 145DabHb* 145DabHd1 -1.67266e-04 -0.00130 70.35182 14.86104 1.00000 None parabolic box sum >>23 240 2.03065 3.32987 145DabHb* 145DabHg* -3.23993e-04 -0.00271 46.60797 26.96365 1.00000 None parabolic box sum >>24 242 2.02566 8.70018 145DabHb* 146SerH -1.52035e-05 -1.33570e-04 48.80073 22.98418 1.00000 None parabolic box sum >>25 183 7.88313 8.70777 145DabHd1 146SerH -2.04642e-05 -1.44360e-04 28.39789 14.03861 1.00000 None parabolic box sum >>26 189 7.88120 3.33115 145DabHd1 145DabHgb -2.06619e-04 -0.00166 28.52340 25.51365 1.00000 None parabolic box sum >>27 196 7.88385 2.04253 145DabHd1 145DabHb* -6.57587e-05 -5.49663e-04 29.44097 71.25621 1.00000 None parabolic box sum >>28 201 7.88385 1.71334 145DabHd1 149GluHba -3.04738e-05 -2.43166e-04 26.34210 29.93357 1.00000 None parabolic box sum >>29 234 3.32583 2.02833 145DabHg* 145DabHb* -2.31382e-04 -0.00201 33.24392 42.00122 1.00000 None parabolic box sum >>30 73 3.32521 8.47160 145DabHga 145DabH -7.39212e-05 -5.57268e-04 37.53889 15.80411 1.00000 None parabolic box sum >>31 77 3.27923 7.88071 145DabHga 145DabHd1 -3.84972e-05 -2.85056e-04 76.35240 10.64745 1.00000 None parabolic box sum >>32 72 3.32333 8.46972 145DabHgb 145DabH -7.39212e-05 -5.57268e-04 37.53889 15.80411 1.00000 None parabolic box sum >>33 76 3.32654 7.88071 145DabHgb 145DabHd1 -2.78662e-04 -0.00210 37.90168 15.37828 1.00000 None parabolic box sum >>34 128 3.32670 4.42020 145DabHgb 145DabHa -5.84040e-05 -3.97432e-04 46.83148 10.45890 1.00000 None parabolic box sum >>35 185 8.68540 7.87534 146SerH 145DabHd1 -1.92399e-05 -1.42356e-04 84.68788 15.02868 1.00000 None parabolic box sum >>36 139 4.40241 8.84254 146SerHa 147MetH -1.01466e-04 -7.57101e-04 31.24258 16.80192 1.00000 None parabolic box sum >>37 230 4.39401 4.05619 146SerHa 146SerHbb -3.00165e-05 -3.34165e-04 12.46826 17.40914 1.00000 None parabolic box sum >>38 231 4.39268 3.84912 146SerHa 146SerHba -2.15416e-05 -2.13313e-04 10.23022 17.32203 1.00000 None parabolic box sum >>39 149 3.84267 8.70291 146SerHba 146SerH -4.23769e-05 -2.65585e-04 27.36713 12.39576 1.00000 None parabolic box sum >>40 150 3.83786 8.84245 146SerHba 147MetH -1.49067e-05 -8.78605e-05 30.69582 15.32427 1.00000 None parabolic box sum >>41 152 3.83706 7.89355 146SerHba 148ThrH -3.75012e-05 -2.27295e-04 28.34831 11.80373 1.00000 None parabolic box sum >>42 153 3.83305 7.65617 146SerHba 149GluH -2.57356e-05 -1.90319e-04 27.07484 16.98675 1.00000 None parabolic box sum >>43 227 3.84713 4.04557 146SerHba 146SerHbb -9.21512e-04 -0.00638 29.85390 14.07243 1.00000 None parabolic box sum >>44 88 4.04038 3.85357 146SerHbb 146SerHba -6.51383e-04 -0.00493 29.88772 15.34762 1.00000 None parabolic box sum >>45 147 4.04931 8.70050 146SerHbb 146SerH -2.75105e-05 -2.16197e-04 27.46341 19.20473 1.00000 None parabolic box sum >>46 148 4.05011 8.84085 146SerHbb 147MetH -1.91751e-05 -1.36096e-04 24.87176 22.71868 1.00000 None parabolic box sum >>47 186 8.85068 7.88182 147MetH 148ThrH -1.79944e-05 -1.52390e-04 37.06005 17.06613 1.00000 None parabolic box sum >>48 140 4.55681 8.84336 147MetHa 147MetH -3.99194e-05 -2.86004e-04 32.55904 18.26209 1.00000 None parabolic box sum >>49 156 4.55246 7.89274 147MetHa 148ThrH -5.97306e-05 -4.87672e-04 115.42669 18.95256 1.00000 None parabolic box sum >>50 222 4.55329 2.24595 147MetHa 147MetHb* -5.88811e-05 -4.45116e-04 27.41642 16.21590 1.00000 None parabolic box sum >>51 161 2.24307 7.89514 147MetHb* 148ThrH -5.97111e-05 -4.13018e-04 30.67232 14.16556 1.00000 None parabolic box sum >>52 241 2.24191 8.84435 147MetHb* 147MetH -7.40076e-05 -5.56774e-04 30.60469 17.37877 1.00000 None parabolic box sum >>53 181 7.88964 7.65627 148ThrH 149GluH -7.04658e-05 -4.42782e-04 30.56343 10.60619 1.00000 None parabolic box sum >>54 182 7.89560 8.83943 148ThrH 147MetH -2.55597e-05 -1.51772e-04 27.58721 14.12659 1.00000 None parabolic box sum >>55 209 7.89713 1.18549 148ThrH 148ThrHg2* -5.29225e-05 -3.70808e-04 26.45185 13.02190 1.00000 None parabolic box sum >>56 216 4.01836 1.17987 148ThrHa 148ThrHg2* -1.12589e-04 -7.92749e-04 28.75351 13.18695 1.00000 None parabolic box sum >>57 229 4.02632 4.22211 148ThrHa 148ThrHb -1.35908e-04 -0.00105 42.33878 20.36416 1.00000 None parabolic box sum >>58 126 4.22056 7.89439 148ThrHb 148ThrH -8.50218e-05 -6.36868e-04 30.98696 16.72483 1.00000 None parabolic box sum >>59 217 4.22941 1.18253 148ThrHb 148ThrHg2* -1.34948e-04 -0.00107 29.51920 15.30636 1.00000 None parabolic box sum >>60 228 4.22278 4.02699 148ThrHb 148ThrHa -1.60565e-04 -9.82534e-04 29.34039 10.13967 1.00000 None parabolic box sum >>61 127 1.17172 7.89627 148ThrHg2* 148ThrH -8.79868e-05 -6.70641e-04 31.69764 15.94310 1.00000 None parabolic box sum >>62 168 1.17951 7.65776 148ThrHg2* 149GluH -1.78353e-05 -1.25548e-04 45.45886 14.35670 1.00000 None parabolic box sum >>63 239 1.17315 4.02838 148ThrHg2* 148ThrHa -1.05460e-04 -7.20897e-04 30.55598 12.48259 1.00000 None parabolic box sum >>64 178 7.65405 7.89740 149GluH 148ThrH -7.61237e-05 -5.72613e-04 25.98533 16.84977 1.00000 None parabolic box sum >>65 188 7.65555 4.02587 149GluH 148ThrHa -1.46052e-04 -0.00103 31.27066 13.15142 1.00000 None parabolic box sum >>66 198 7.65687 1.97881 149GluH 149GluHgb -7.55337e-05 -5.89027e-04 30.09032 27.51499 1.00000 None parabolic box sum >>67 203 7.65555 1.36689 149GluH 149GluHga -3.23263e-05 -2.50231e-04 34.66984 25.61567 1.00000 None parabolic box sum >>68 206 7.65687 1.71466 149GluH 149GluHba -4.71496e-05 -4.03713e-04 31.11334 27.10521 1.00000 None parabolic box sum >>69 208 7.66085 1.77572 149GluH 149GluHbb -4.41090e-05 -3.62347e-04 29.84387 24.08429 1.00000 None parabolic box sum >>70 79 4.20517 7.73555 149GluHa 150PheH -1.37686e-04 -0.00113 30.45396 18.23386 1.00000 None parabolic box sum >>71 219 4.19888 1.71613 149GluHa 149GluHba -1.56563e-04 -0.00130 28.92143 28.34831 1.00000 None parabolic box sum >>72 220 4.20021 1.77719 149GluHa 149GluHbb -1.35382e-04 -0.00109 28.92946 27.41699 1.00000 None parabolic box sum >>73 221 4.20419 1.36172 149GluHa 149GluHga -3.01615e-05 -1.94435e-04 24.04130 16.33454 1.00000 None parabolic box sum >>74 226 4.19756 1.98180 149GluHa 149GluHgb -3.15110e-05 -2.30538e-04 25.39616 27.09088 1.00000 None parabolic box sum >>75 136 1.71457 7.65776 149GluHba 149GluH -1.26634e-04 -9.10355e-04 67.54123 14.25382 1.00000 None parabolic box sum >>76 163 1.71056 7.88071 149GluHba 145DabHd1 -6.21800e-05 -4.63647e-04 65.37884 16.22908 1.00000 None parabolic box sum >>77 166 1.71377 7.73314 149GluHba 150PheH -2.82159e-05 -2.64875e-04 66.90278 21.47515 1.00000 None parabolic box sum >>78 135 1.78033 7.65696 149GluHbb 149GluH -1.03704e-04 -7.07354e-04 71.91587 13.40503 1.00000 None parabolic box sum >>79 162 1.77712 7.88151 149GluHbb (145Dab/148Thr)(Hd1/H) -4.36668e-05 -3.55103e-04 73.51774 17.14407 1.00000 None parabolic box sum >>80 165 1.78033 7.73635 149GluHbb 150PheH -2.82188e-05 -2.10030e-04 66.90163 15.06622 1.00000 None parabolic box sum >>81 138 1.35995 7.65776 149GluHga 149GluH -7.82498e-05 -5.64696e-04 36.50039 14.65013 1.00000 None parabolic box sum >>82 167 1.36155 7.73555 149GluHga 150PheH -3.46600e-05 -2.52923e-04 29.20456 16.37122 1.00000 None parabolic box sum >>83 169 1.36396 7.88151 149GluHga (145Dab/148Thr)(Hd1/H) -1.54066e-04 -0.00111 35.70949 15.02352 1.00000 None parabolic box sum >>84 170 1.36337 7.29120 149GluHga 150PheHe* -2.32624e-05 -1.52192e-04 28.12709 12.10834 1.00000 None parabolic box sum >>85 237 1.35880 1.97296 149GluHga 149GluHgb -6.94165e-04 -0.00580 35.70547 28.67098 1.00000 None parabolic box sum >>86 50 1.97781 7.88024 149GluHgb 145DabHd1 -4.14455e-04 -0.00311 40.76958 15.60639 1.00000 None parabolic box sum >>87 137 1.97521 7.65696 149GluHgb 149GluH -1.67078e-04 -0.00121 34.57757 14.41401 1.00000 None parabolic box sum >>88 164 1.97521 7.73234 149GluHgb 150PheH -5.49968e-05 -4.73964e-04 33.53392 20.33435 1.00000 None parabolic box sum >>89 171 1.98685 7.29195 149GluHgb 150PheHe* -1.69401e-05 -1.29683e-04 27.19519 19.50275 1.00000 None parabolic box sum >>90 172 1.98605 7.24704 149GluHgb 150PheHd* -1.73793e-05 -1.23840e-04 28.34946 16.29413 1.00000 None parabolic box sum >>91 238 1.97736 1.36104 149GluHgb 149GluHga -6.84658e-04 -0.00564 34.10704 28.27266 1.00000 None parabolic box sum >>92 179 7.72896 7.88160 150PheH 151TyrH -9.99167e-05 -6.71338e-04 22.94406 18.20177 1.00000 None parabolic box sum >>93 192 7.73519 2.80817 150PheH 150PheHba -7.88136e-05 -5.07785e-04 30.60813 24.60583 1.00000 None parabolic box sum >>94 193 7.72722 3.17718 150PheH 150PheHbb -2.95944e-05 -1.88232e-04 42.33964 9.96716 1.00000 None parabolic box sum >>95 197 7.74050 1.98014 150PheH 149GluHgb -3.65986e-05 -2.96133e-04 27.17714 26.00539 1.00000 None parabolic box sum >>96 204 7.74315 1.37087 150PheH 149GluHga -2.06587e-05 -1.23149e-04 29.66449 15.01693 1.00000 None parabolic box sum >>97 205 7.74050 1.71599 150PheH 149GluHba -1.87829e-05 -1.59807e-04 21.92219 23.61949 1.00000 None parabolic box sum >>98 207 7.73519 1.78236 150PheH 149GluHbb -2.96233e-05 -2.03768e-04 78.19929 13.98245 1.00000 None parabolic box sum >>99 58 2.80191 7.24784 150PheHba 150PheHd* -2.94727e-04 -0.00212 32.60718 14.59454 1.00000 None parabolic box sum >>100 59 2.80191 7.28232 150PheHba 150PheHe* -5.53600e-05 -3.99558e-04 29.01543 41.96282 1.00000 None parabolic box sum >>101 61 2.80446 7.73555 150PheHba 150PheH -1.04842e-04 -8.32102e-04 31.92574 17.19422 1.00000 None parabolic box sum >>102 84 2.79987 3.19658 150PheHba 150PheHbb -6.35028e-04 -0.00505 37.54863 27.66859 1.00000 None parabolic box sum >>103 125 2.79799 4.66707 150PheHba 150PheHa -4.54525e-06 -1.03346e-04 40.75468 59.65623 1.00000 None parabolic box sum >>104 160 2.81088 7.87830 150PheHba 151TyrH -3.79495e-05 -2.79059e-04 30.69353 15.21380 1.00000 None parabolic box sum >>105 57 3.18526 7.24784 150PheHbb 150PheHd* -1.26302e-04 -9.16496e-04 32.74358 14.28162 1.00000 None parabolic box sum >>106 62 3.19261 7.73555 150PheHbb 150PheH -3.86770e-05 -3.25185e-04 31.11592 19.63285 1.00000 None parabolic box sum >>107 85 3.18280 2.80990 150PheHbb 150PheHba -8.57549e-04 -0.00539 32.59113 19.68615 1.00000 None parabolic box sum >>108 159 3.19342 7.87830 150PheHbb 151TyrH -3.22545e-05 -2.57098e-04 26.80719 18.66628 1.00000 None parabolic box sum >>109 173 3.18927 7.28232 150PheHbb 150PheHe* -2.02497e-05 -1.33017e-04 30.95774 13.17320 1.00000 None parabolic box sum >>110 210 7.24675 2.81198 150PheHd* 150PheHba -1.05496e-04 -0.00109 28.59218 33.41070 1.00000 None parabolic box sum >>111 211 7.24675 3.18896 150PheHd* 150PheHbb -6.53941e-05 -5.94863e-04 26.15268 25.37267 1.00000 None parabolic box sum >>112 180 7.88409 7.73664 151TyrH 150PheH -6.41045e-05 -6.16796e-04 48.68668 15.84165 1.00000 None parabolic box sum >>113 191 7.88385 2.91303 151TyrH 151TyrHba -4.96459e-05 -4.18645e-04 31.89479 28.78503 1.00000 None parabolic box sum >>114 194 7.89182 3.07895 151TyrH 151TyrHbb -1.65502e-05 -1.66758e-04 64.98224 31.87072 1.00000 None parabolic box sum >>115 155 4.63346 7.94326 151TyrHa 152HisH -1.06018e-04 -8.56534e-04 40.10705 20.95161 1.00000 None parabolic box sum >>116 130 2.91273 7.87910 151TyrHba 151TyrH -9.88288e-05 -7.80541e-04 35.56735 17.86964 1.00000 None parabolic box sum >>117 158 2.92476 7.94246 151TyrHba 152HisH -2.13518e-05 -1.57715e-04 32.97914 13.15944 1.00000 None parabolic box sum >>118 175 2.91339 7.10910 151TyrHba 151TyrHd* -6.47374e-05 -5.49733e-04 33.79526 16.85035 1.00000 None parabolic box sum >>119 232 2.91700 3.06772 151TyrHba 151TyrHbb -0.00153 -0.01126 34.63316 16.97987 1.00000 None parabolic box sum >>120 129 3.06411 7.88009 151TyrHbb 151TyrH -4.37511e-05 -3.45206e-04 29.45902 17.45843 1.00000 None parabolic box sum >>121 157 3.06911 7.94246 151TyrHbb 152HisH -3.70586e-05 -2.50636e-04 38.61751 12.09688 1.00000 None parabolic box sum >>122 174 3.07298 7.11070 151TyrHbb 151TyrHd* -6.71116e-05 -5.73814e-04 32.38366 16.38440 1.00000 None parabolic box sum >>123 233 3.06434 2.92436 151TyrHbb 151TyrHba -0.00100 -0.01056 31.57155 24.09059 1.00000 None parabolic box sum >>124 132 7.09941 6.81686 151TyrHd* 151TyrHe* -0.00108 -0.00619 28.21105 9.70180 1.00000 None parabolic box sum >>125 212 7.10339 2.91950 151TyrHd* 151TyrHba -3.08369e-05 -2.30151e-04 33.31642 19.65177 1.00000 None parabolic box sum >>126 213 7.10472 3.07613 151TyrHd* 151TyrHbb -2.05290e-05 -2.56005e-04 29.09910 27.72074 1.00000 None parabolic box sum >>127 131 6.81332 7.09867 151TyrHe* 151TyrHd* -0.00120 -0.00659 28.27610 8.83381 1.00000 None parabolic box sum >>128 53 4.44099 7.93845 152HisHa 152HisH -7.15723e-05 -4.30277e-04 34.80109 10.83257 1.00000 None parabolic box sum >>129 69 3.09718 7.94166 152HisHba 152HisH -2.40208e-05 -1.71886e-04 51.18893 12.83534 1.00000 None parabolic box sum >>130 68 3.23592 7.94807 152HisHbb 152HisH -1.43287e-05 -1.15574e-04 29.37707 14.39280 1.00000 None parabolic box sum >>131 92 1.74357 8.48799 (143Arg/142Arg)Hba 143ArgH -1.32048e-04 -9.86248e-04 73.10911 16.47610 1.00000 None parabolic box sum >>132 91 1.80811 8.48472 (143Arg/142Arg)Hbb 143ArgH -9.77265e-05 -7.51216e-04 81.62741 15.82503 1.00000 None parabolic box sum >>133 93 1.61858 8.48636 (143Arg/142Arg)Hg* 143ArgH -3.94598e-05 -2.84441e-04 42.31299 14.21456 1.00000 None parabolic box sum >>134 142 4.29621 8.54926 (143Arg/144Gln)Ha 144GlnH -2.25271e-04 -0.00169 36.06540 16.15888 1.00000 None parabolic box sum >>135 115 2.03751 8.55074 (144Gln/145Dab)Hb* 144GlnH -3.35037e-05 -2.49717e-04 42.22989 15.67058 1.00000 None parabolic box sum >>136 195 7.88385 1.98279 (145Dab/148Thr)(Hd1/H) 149GluHgb -2.68653e-04 -0.00219 27.51757 32.28279 1.00000 None parabolic box sum >>137 200 7.88253 1.77838 (145Dab/148Thr)(Hd1/H) 149GluHbb -3.03027e-05 -2.27907e-04 25.20789 22.30016 1.00000 None parabolic box sum >>138 202 7.88120 1.36025 (145Dab/148Thr)(Hd1/H) 149GluHga -1.00892e-04 -7.89094e-04 27.62905 26.69830 1.00000 None parabolic box sum >>139 145 4.40568 8.70366 (146Ser/145Dab)Ha 146SerH -1.15809e-04 -8.36777e-04 33.39465 14.90173 1.00000 None parabolic box sum >>140 52 4.02713 7.89195 (148Thr/146Ser)(Ha/Hbb) (148Thr/151Tyr)H -1.74083e-04 -0.00120 30.82420 13.93746 1.00000 None parabolic box sum >>141 151 4.02392 7.65777 (148Thr/146Ser)(Ha/Hbb) 149GluH -1.52840e-04 -0.00110 28.25833 14.76676 1.00000 None parabolic box sum >>142 187 7.89447 4.02720 (148Thr/151Tyr)H (148Thr/146Ser)(Ha/Hbb) -1.20949e-04 -9.17015e-04 29.58282 17.89973 1.00000 None parabolic box sum >>143 134 4.21277 7.65671 (149Glu/148Thr)H* 149GluH -9.79822e-05 -7.58237e-04 38.20658 15.49950 1.00000 None parabolic box sum >>144 114 4.32278 8.48638 {*}Ha (143Arg/142Arg)H -4.83303e-04 -0.00385 34.65895 25.19844 1.00000 None parabolic box sum >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H 2 . 9615.39 Hz . . . 4.804 . . 30414 1 >> 2 . . H 1 H 1 . 9615.39 Hz . . . 4.805 . . 30414 1 >> >> stop_ >> >>save_ >> ; save_