data_30407 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a 14mer fragment of the p21 protein ; _BMRB_accession_number 30407 _BMRB_flat_file_name bmr30407.str _Entry_type original _Submission_date 2018-02-12 _Accession_date 2018-02-12 _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" 83 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 'Cyclin-dependent kinase inhibitor 1' _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 1788.020 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRKRRQTSMTDFYH ; 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 THR 8 146 SER 9 147 MET 10 148 THR 11 149 ASP 12 150 PHE 13 151 TYR 14 152 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 $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 '5 mM NA- p21-14mer, 0.1 mM NA- DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 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 CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task '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 5.4 0.05 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 0.0 1 2 140 2 ARG HB2 H 1.745 . 2 3 140 2 ARG HB3 H 1.818 . 2 4 140 2 ARG HG2 H 1.633 . 1 5 140 2 ARG HG3 H 1.633 . 1 6 141 3 LYS H H 8.523 0.002 1 7 141 3 LYS HA H 4.314 0.002 1 8 141 3 LYS HB2 H 1.802 0.003 2 9 141 3 LYS HB3 H 1.742 0.003 2 10 141 3 LYS HG2 H 1.429 0.009 1 11 141 3 LYS HG3 H 1.429 0.009 1 12 141 3 LYS HD2 H 1.685 . 1 13 141 3 LYS HD3 H 1.685 . 1 14 141 3 LYS HE2 H 2.999 0.004 1 15 141 3 LYS HE3 H 2.999 0.004 1 16 142 4 ARG H H 8.479 0.006 1 17 142 4 ARG HA H 4.313 . 1 18 142 4 ARG HB2 H 1.817 . 1 19 142 4 ARG HB3 H 1.760 . 2 20 142 4 ARG HG2 H 1.623 . 1 21 142 4 ARG HG3 H 1.623 . 1 22 143 5 ARG H H 8.476 0.004 1 23 143 5 ARG HA H 4.309 0.003 1 24 143 5 ARG HB2 H 1.814 0.006 2 25 143 5 ARG HB3 H 1.759 0.003 2 26 143 5 ARG HG2 H 1.619 0.004 1 27 143 5 ARG HG3 H 1.619 0.004 1 28 143 5 ARG HD2 H 3.180 0.003 1 29 143 5 ARG HD3 H 3.180 0.003 1 30 143 5 ARG HE H 7.177 0.002 1 31 144 6 GLN H H 8.564 0.002 1 32 144 6 GLN HA H 4.414 0.003 1 33 144 6 GLN HB2 H 2.012 0.005 2 34 144 6 GLN HB3 H 2.122 0.006 2 35 144 6 GLN HG2 H 2.366 0.004 1 36 144 6 GLN HG3 H 2.366 0.004 1 37 144 6 GLN HE21 H 6.876 0.0 1 38 144 6 GLN HE22 H 7.540 0.001 1 39 145 7 THR H H 8.293 0.002 1 40 145 7 THR HA H 4.374 0.002 1 41 145 7 THR HB H 4.276 0.004 1 42 145 7 THR HG2 H 1.201 0.002 1 43 146 8 SER H H 8.367 0.003 1 44 146 8 SER HA H 4.529 0.005 1 45 146 8 SER HB2 H 3.917 0.001 2 46 146 8 SER HB3 H 3.870 0.003 2 47 147 9 MET H H 8.525 0.003 1 48 147 9 MET HA H 4.525 0.003 1 49 147 9 MET HB2 H 2.150 0.003 2 50 147 9 MET HB3 H 2.040 0.001 2 51 147 9 MET HG2 H 2.628 . 2 52 147 9 MET HG3 H 2.548 . 2 53 148 10 THR H H 8.071 0.002 1 54 148 10 THR HA H 4.262 0.001 1 55 148 10 THR HB H 4.183 0.003 1 56 148 10 THR HG2 H 1.130 0.004 1 57 149 11 ASP H H 8.117 0.003 1 58 149 11 ASP HA H 4.558 0.003 1 59 149 11 ASP HB2 H 2.609 0.004 2 60 149 11 ASP HB3 H 2.550 0.004 2 61 150 12 PHE H H 7.992 0.001 1 62 150 12 PHE HA H 4.511 0.007 1 63 150 12 PHE HB2 H 2.874 0.003 2 64 150 12 PHE HB3 H 2.972 0.004 2 65 150 12 PHE HD1 H 7.090 0.002 1 66 150 12 PHE HD2 H 7.090 0.002 1 67 150 12 PHE HE1 H 7.281 0.003 1 68 150 12 PHE HE2 H 7.281 0.003 1 69 150 12 PHE HZ H 7.255 . 1 70 151 13 TYR H H 8.083 0.002 1 71 151 13 TYR HA H 4.502 0.002 1 72 151 13 TYR HB2 H 3.034 0.002 2 73 151 13 TYR HB3 H 2.867 0.008 2 74 151 13 TYR HD1 H 7.103 0.005 1 75 151 13 TYR HD2 H 7.103 0.005 1 76 151 13 TYR HE1 H 6.836 0.004 1 77 151 13 TYR HE2 H 6.836 0.004 1 78 152 14 HIS H H 7.763 0.006 1 79 152 14 HIS HA H 4.376 0.004 1 80 152 14 HIS HB2 H 3.222 0.003 2 81 152 14 HIS HB3 H 3.055 0.004 2 82 152 14 HIS HD2 H 7.191 0.001 1 83 152 14 HIS HE1 H 8.532 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 30407 >> _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 >>1 110 4.36503 8.52067 140ArgHa 141LysH -0.00251 -0.01980 60.48209 17.58509 1.00000 None parabolic box sum >>2 113 4.31789 8.51989 141LysHa 141LysH -0.00301 -0.02149 45.62678 13.97356 1.00000 None parabolic box sum >>3 125 1.74597 8.52093 141LysHba 141LysH -0.00102 -0.00756 69.78386 52.33775 1.00000 None parabolic box sum >>4 127 1.80603 8.52284 141LysHbb 141LysH -5.66889e-04 -0.00498 85.76363 55.04604 1.00000 None parabolic box sum >>5 107 8.48061 1.75714 143ArgH 143ArgHba -0.00132 -0.01096 30.90615 30.50268 1.00000 None parabolic box sum >>6 108 8.48061 1.80549 143ArgH 143ArgHbb -9.48200e-04 -0.00790 30.69181 69.27034 1.00000 None parabolic box sum >>7 38 4.30522 8.56745 143ArgHa 144GlnH -0.00804 -0.06316 30.20179 15.29948 1.00000 None parabolic box sum >>8 74 4.30940 1.75872 143ArgHa 143ArgHba -0.00185 -0.01610 33.99413 62.95511 1.00000 None parabolic box sum >>9 75 4.31222 1.62071 143ArgHa 143ArgHg* -6.51111e-04 -0.00523 21.20206 40.45379 1.00000 None parabolic box sum >>10 76 4.30940 1.82068 143ArgHa 143ArgHbb -0.00300 -0.02452 27.61472 26.56762 1.00000 None parabolic box sum >>11 126 1.76504 8.56288 143ArgHba 144GlnH -5.61922e-04 -0.00459 79.62264 15.63218 1.00000 None parabolic box sum >>12 124 1.81938 8.56383 143ArgHbb 144GlnH -7.46289e-04 -0.00597 70.98741 15.60123 1.00000 None parabolic box sum >>13 85 1.61955 4.30429 143ArgHg* 143ArgHa -0.00106 -0.00922 35.20686 19.33540 1.00000 None parabolic box sum >>14 130 1.61462 8.56251 143ArgHg* 144GlnH -3.32414e-04 -0.00254 47.74676 15.05103 1.00000 None parabolic box sum >>15 29 4.41612 8.56645 144GlnHa 144GlnH -0.00125 -0.01046 42.39667 16.33339 1.00000 None parabolic box sum >>16 41 4.41229 8.29408 144GlnHa 145ThrH -0.00603 -0.04638 34.99423 16.72598 1.00000 None parabolic box sum >>17 77 4.41002 2.01549 144GlnHa 144GlnHba -4.23215e-04 -0.00322 26.20942 26.38537 1.00000 None parabolic box sum >>18 80 4.40798 2.11921 144GlnHa 144GlnHbb -8.16223e-04 -0.00587 27.43533 20.30226 1.00000 None parabolic box sum >>19 30 2.00796 8.56096 144GlnHba 144GlnH -0.00191 -0.01533 36.44939 15.34046 1.00000 None parabolic box sum >>20 123 2.00911 8.29030 144GlnHba 145ThrH -3.40302e-04 -0.00264 34.44002 16.74088 1.00000 None parabolic box sum >>21 46 2.12151 8.56472 144GlnHbb 144GlnH -0.00108 -0.00856 34.08984 15.64278 1.00000 None parabolic box sum >>22 58 2.11533 8.29282 144GlnHbb 145ThrH -6.06463e-04 -0.00467 37.05403 16.28382 1.00000 None parabolic box sum >>23 32 6.87649 7.54071 144GlnHe2a 144GlnHe2b -0.09800 -0.60267 27.21582 11.36214 1.00000 None parabolic box sum >>24 63 7.53536 6.87516 144GlnHe2b 144GlnHe2a -0.07251 -0.54271 27.00778 13.62310 1.00000 None parabolic box sum >>25 89 2.35951 2.02182 144GlnHg* 144GlnHba -0.00381 -0.02709 26.92697 22.20044 1.00000 None parabolic box sum >>26 90 2.36327 2.13454 144GlnHg* 144GlnHbb -0.00502 -0.04412 24.83049 26.23808 1.00000 None parabolic box sum >>27 122 2.36950 8.56331 144GlnHg* 144GlnH -4.85974e-04 -0.00374 29.18679 15.23701 1.00000 None parabolic box sum >>28 20 4.37570 8.29303 145ThrHa 145ThrH -0.00145 -0.01757 51.89903 25.77099 1.00000 None parabolic box sum >>29 39 4.37356 8.36470 145ThrHa 146SerH -0.00562 -0.04482 29.80633 15.37083 1.00000 None parabolic box sum >>30 71 4.37300 1.19828 145ThrHa 145ThrHg2* -0.00158 -0.01183 27.03071 13.60763 1.00000 None parabolic box sum >>31 19 4.27153 8.29029 145ThrHb 145ThrH -0.00143 -0.01109 31.48902 17.07931 1.00000 None parabolic box sum >>32 40 4.28016 8.36470 145ThrHb 146SerH -0.00133 -0.01074 37.10848 15.71585 1.00000 None parabolic box sum >>33 73 4.27793 1.19941 145ThrHb 145ThrHg2* -0.00552 -0.03638 31.12967 11.88024 1.00000 None parabolic box sum >>34 18 1.19987 4.27919 145ThrHg2* 145ThrHb -0.00467 -0.03746 27.45997 19.34572 1.00000 None parabolic box sum >>35 84 1.19991 4.37189 145ThrHg2* 145ThrHa -0.00263 -0.01878 30.77434 13.94691 1.00000 None parabolic box sum >>36 128 1.20443 8.37018 145ThrHg2* 146SerH -4.59067e-04 -0.00324 29.79373 12.66513 1.00000 None parabolic box sum >>37 129 1.20157 8.29390 145ThrHg2* 145ThrH -8.67040e-04 -0.00646 29.16616 14.66761 1.00000 None parabolic box sum >>38 21 4.53351 8.36830 146SerHa 146SerH -5.14548e-04 -0.00698 34.05603 27.57317 1.00000 None parabolic box sum >>39 23 3.86654 8.37048 146SerHba 146SerH -0.00121 -0.01011 63.41246 16.00671 1.00000 None parabolic box sum >>40 48 3.87200 8.52509 146SerHba 147MetH -4.31175e-04 -0.00357 65.34618 16.29986 1.00000 None parabolic box sum >>41 56 3.87224 8.07038 146SerHba 148ThrH -2.36111e-04 -0.00204 60.28437 18.22269 1.00000 None parabolic box sum >>42 115 3.87061 8.11598 146SerHba 149AspH -2.09296e-04 -0.00164 62.92932 15.78463 1.00000 None parabolic box sum >>43 22 3.91588 8.36500 146SerHbb 146SerH -0.00108 -0.00922 65.98463 16.33053 1.00000 None parabolic box sum >>44 47 3.91796 8.52468 146SerHbb 147MetH -6.74832e-04 -0.00501 53.96627 13.78873 1.00000 None parabolic box sum >>45 57 3.91729 8.07255 146SerHbb 148ThrH -1.84921e-04 -0.00162 65.95139 16.88588 1.00000 None parabolic box sum >>46 114 3.91796 8.12195 146SerHbb 149AspH -1.92823e-04 -0.00145 61.52919 17.88541 1.00000 None parabolic box sum >>47 109 8.52435 2.03340 147MetH 147MetHba -6.52428e-04 -0.00585 36.99443 27.87663 1.00000 None parabolic box sum >>48 111 8.51503 8.06977 147MetH 148ThrH -8.51753e-04 -0.00783 36.41328 19.39615 1.00000 None parabolic box sum >>49 24 4.52049 8.52355 147MetHa 147MetH -0.00534 -0.04151 31.85983 14.80316 1.00000 None parabolic box sum >>50 78 4.52824 2.04123 147MetHa 147MetHba -4.55679e-04 -0.00340 26.16071 15.39691 1.00000 None parabolic box sum >>51 79 4.52908 2.15019 147MetHa 147MetHbb -6.33473e-04 -0.00506 28.74434 18.59206 1.00000 None parabolic box sum >>52 87 4.52022 8.07272 147MetHa 148ThrH -0.00496 -0.04329 32.46218 17.62206 1.00000 None parabolic box sum >>53 37 2.03984 8.52642 147MetHba 147MetH -0.00213 -0.01703 36.44136 15.04043 1.00000 None parabolic box sum >>54 54 2.04057 8.07175 147MetHba 148ThrH -4.11937e-04 -0.00330 39.13389 15.44763 1.00000 None parabolic box sum >>55 36 2.15223 8.52916 147MetHbb 147MetH -5.52344e-04 -0.00447 35.73241 18.49549 1.00000 None parabolic box sum >>56 53 2.14587 8.07067 147MetHbb 148ThrH -4.46832e-04 -0.00315 37.69478 17.79915 1.00000 None parabolic box sum >>57 31 2.54837 8.52533 147MetHga 147MetH -3.48231e-04 -0.00270 29.70145 15.50294 1.00000 None parabolic box sum >>58 61 8.07418 8.51836 148ThrH 147MetH -0.00158 -0.01112 30.55254 14.80688 1.00000 None parabolic box sum >>59 106 8.08695 1.13223 148ThrH 148ThrHg2* -6.10720e-04 -0.00453 30.62074 13.39729 1.00000 None parabolic box sum >>60 17 4.26159 8.06755 148ThrHa 148ThrH -0.00188 -0.01503 33.24392 12.74221 1.00000 None parabolic box sum >>61 42 4.26123 8.11598 148ThrHa 149AspH -0.00344 -0.02482 30.27171 16.62196 1.00000 None parabolic box sum >>62 70 4.26434 1.12810 148ThrHa 148ThrHg2* -0.00138 -0.01088 23.27332 14.77450 1.00000 None parabolic box sum >>63 16 4.18101 8.07013 148ThrHb 148ThrH -0.00132 -0.01084 30.68149 16.15372 1.00000 None parabolic box sum >>64 43 4.17980 8.11706 148ThrHb 149AspH -2.54581e-04 -0.00367 32.25414 60.97097 1.00000 None parabolic box sum >>65 72 4.18625 1.13150 148ThrHb 148ThrHg2* -0.00338 -0.02300 31.69649 12.74336 1.00000 None parabolic box sum >>66 14 1.13331 8.07060 148ThrHg2* 148ThrH -9.22203e-04 -0.00765 29.36045 15.50093 1.00000 None parabolic box sum >>67 15 1.13197 4.18325 148ThrHg2* 148ThrHb -0.00300 -0.02322 31.58702 17.52663 1.00000 None parabolic box sum >>68 55 1.13197 8.11780 148ThrHg2* 149AspH -5.05037e-05 -0.00118 43.89194 53.16161 1.00000 None parabolic box sum >>69 83 1.12387 4.26205 148ThrHg2* 148ThrHa -0.00234 -0.01767 28.64003 16.14999 1.00000 None parabolic box sum >>70 93 8.10962 2.54851 149AspH 149AspHba -7.79153e-04 -0.00599 30.05278 28.31966 1.00000 None parabolic box sum >>71 94 8.10799 2.59426 149AspH 149AspHbb -3.85788e-04 -0.00326 35.92068 17.31458 1.00000 None parabolic box sum >>72 10 4.55994 8.11752 149AspHa 149AspH -3.69405e-04 -0.00534 34.47212 65.73848 1.00000 None parabolic box sum >>73 44 4.56199 7.99145 149AspHa 150PheH -0.00300 -0.02317 35.15642 14.14521 1.00000 None parabolic box sum >>74 82 4.55443 2.60819 149AspHa 149AspHbb -6.27457e-04 -0.00347 30.51299 8.70916 1.00000 None parabolic box sum >>75 9 2.54622 8.11844 149AspHba 149AspH -0.00138 -0.00987 67.63694 16.73744 1.00000 None parabolic box sum >>76 52 2.55382 7.99304 149AspHba 150PheH -5.56235e-04 -0.00452 68.54076 15.63189 1.00000 None parabolic box sum >>77 8 2.60919 8.11627 149AspHbb 149AspH -9.36870e-04 -0.00683 76.82351 16.40704 1.00000 None parabolic box sum >>78 51 2.61245 7.99250 149AspHbb 150PheH -4.21068e-04 -0.00372 74.55681 17.04951 1.00000 None parabolic box sum >>79 95 7.99361 2.59589 150PheH 149AspHbb -2.82112e-04 -0.00230 26.21028 31.29530 1.00000 None parabolic box sum >>80 96 7.99198 2.54851 150PheH 149AspHba -3.13197e-04 -0.00269 23.05869 33.34937 1.00000 None parabolic box sum >>81 97 7.99198 2.87856 150PheH 150PheHba -0.00141 -0.01066 28.49904 28.57699 1.00000 None parabolic box sum >>82 98 7.99524 2.96352 150PheH 150PheHbb -9.36295e-04 -0.00718 27.88237 17.30139 1.00000 None parabolic box sum >>83 11 4.51926 7.99111 150PheHa 150PheH -0.00130 -0.01245 51.76033 17.94902 1.00000 None parabolic box sum >>84 65 4.50497 7.09346 150PheHa 150PheHd* -8.65960e-04 -0.00739 46.06981 31.44231 1.00000 None parabolic box sum >>85 120 4.50631 2.97843 150PheHa 150PheHbb -5.81967e-04 -0.00524 18.49521 25.85523 1.00000 None parabolic box sum >>86 5 2.87260 7.99385 150PheHba 150PheH -0.00197 -0.01600 32.29827 15.30493 1.00000 None parabolic box sum >>87 67 2.87156 7.08893 150PheHba 150PheHd* -8.19051e-04 -0.00884 33.23704 27.46112 1.00000 None parabolic box sum >>88 4 2.97129 7.99111 150PheHbb 150PheH -0.00115 -0.00906 32.70404 15.13213 1.00000 None parabolic box sum >>89 50 2.97371 8.07990 150PheHbb 151TyrH -4.05595e-04 -0.00305 74.82790 17.20052 1.00000 None parabolic box sum >>90 66 2.96766 7.08697 150PheHbb 150PheHd* -7.27896e-04 -0.00469 34.11392 15.15018 1.00000 None parabolic box sum >>91 33 7.08757 7.27755 150PheHd* 150PheHe* -0.01779 -0.11556 33.28633 12.64679 1.00000 None parabolic box sum >>92 103 7.09407 2.96026 150PheHd* 150PheHbb -3.95315e-04 -0.00306 27.80471 17.65902 1.00000 None parabolic box sum >>93 34 7.28086 7.09083 150PheHe* 150PheHd* -0.02392 -0.13519 30.47259 10.19698 1.00000 None parabolic box sum >>94 62 8.08334 7.75291 151TyrH 152HisH -4.60088e-04 -0.00507 45.97983 25.35662 1.00000 None parabolic box sum >>95 99 8.08511 2.86059 151TyrH 151TyrHba -0.00110 -0.00852 28.14199 28.09213 1.00000 None parabolic box sum >>96 100 8.08674 3.03215 151TyrH 151TyrHbb -3.82266e-04 -0.00381 28.76784 26.13434 1.00000 None parabolic box sum >>97 101 8.08674 2.96679 151TyrH 150PheHbb -2.55727e-04 -0.00207 28.90338 14.68223 1.00000 None parabolic box sum >>98 102 8.08511 2.87856 151TyrH 150PheHba -9.51955e-04 -0.00625 27.78522 29.70833 1.00000 None parabolic box sum >>99 45 4.50345 7.76780 151TyrHa 152HisH -0.00154 -0.01115 36.97494 17.21972 1.00000 None parabolic box sum >>100 81 4.49868 2.88118 151TyrHa 151TyrHba -3.63603e-04 -4.20879e-05 31.74005 6.94967 1.00000 None parabolic box sum >>101 88 4.50315 3.03115 151TyrHa 151TyrHbb -4.80463e-04 -0.00366 26.38824 21.44392 1.00000 None parabolic box sum >>102 7 2.86460 8.08424 151TyrHba 151TyrH -0.00164 -0.01341 36.10494 16.74489 1.00000 None parabolic box sum >>103 69 2.85979 7.10658 151TyrHba 151TyrHd* -0.00105 -0.00999 37.55952 20.21887 1.00000 None parabolic box sum >>104 86 2.86544 7.76589 151TyrHba 152HisH -1.71045e-04 -0.00119 43.21623 21.11179 1.00000 None parabolic box sum >>105 6 3.03505 8.08370 151TyrHbb 151TyrH -7.51870e-04 -0.00597 60.61047 15.82532 1.00000 None parabolic box sum >>106 68 3.03630 7.10462 151TyrHbb 151TyrHd* -0.00111 -0.00954 33.13904 16.50762 1.00000 None parabolic box sum >>107 59 7.10404 8.08493 151TyrHd* 151TyrH -4.89200e-04 -0.00422 40.01850 17.40971 1.00000 None parabolic box sum >>108 64 7.09409 6.83594 151TyrHd* 151TyrHe* -0.03118 -0.15661 27.87835 8.92837 1.00000 None parabolic box sum >>109 104 7.10551 3.03215 151TyrHd* 151TyrHbb -5.22122e-04 -0.00528 31.63774 27.12814 1.00000 None parabolic box sum >>110 105 7.10387 2.86059 151TyrHd* 151TyrHba -9.01793e-04 -0.00682 30.07943 23.18793 1.00000 None parabolic box sum >>111 112 6.84592 7.09812 151TyrHe* 151TyrHd* -0.02650 -0.15816 27.85342 9.57486 1.00000 None parabolic box sum >>112 60 7.75124 8.08101 152HisH 151TyrH -0.00106 -0.00681 41.86940 16.31104 1.00000 None parabolic box sum >>113 91 7.76205 3.04994 152HisH 152HisHba -2.18829e-04 -0.00170 23.60086 28.04169 1.00000 None parabolic box sum >>114 92 7.76205 2.87074 152HisH 151TyrHba -4.92553e-05 -7.72768e-04 17.40914 30.38003 1.00000 None parabolic box sum >>115 2 4.38332 7.76875 152HisHa 152HisH -4.59080e-04 -0.00422 31.14744 21.57086 1.00000 None parabolic box sum >>116 3 3.05326 7.76589 152HisHba 152HisH -3.95402e-04 -0.00279 34.95984 16.85264 1.00000 None parabolic box sum >>117 25 4.31297 8.47739 (143Arg/142Arg)Ha 143ArgH -0.01263 -0.09848 28.53916 23.16128 1.00000 None parabolic box sum >>118 27 1.76027 8.47421 (143Arg/142Arg)Hba (143Arg/142Arg)H -0.00301 -0.02433 69.66637 23.87854 1.00000 None parabolic box sum >>119 26 1.81748 8.47421 (143Arg/142Arg)Hbb (143Arg/142Arg)H -0.00254 -0.02058 74.13156 23.39855 1.00000 None parabolic box sum >>120 28 1.62298 8.47791 (143Arg/142Arg)Hg* (143Arg/142Arg)H -8.56003e-04 -0.00772 44.49315 25.68788 1.00000 None parabolic box sum >>121 12 4.50352 8.08157 (151Tyr/150Phe)Ha 151TyrH -0.00468 -0.03098 38.61235 13.09783 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 . 9615.385 Hz . . . 4.81 . . 30407 1 >> 2 . . H 1 H 1 . 9615.385 Hz . . . 4.81 . . 30407 1 >> >> stop_ >> >>save_ >> ; save_