data_27696 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of doubly monoubiquitinated p15 ; _BMRB_accession_number 27696 _BMRB_flat_file_name bmr27696.str _Entry_type original _Submission_date 2018-11-20 _Accession_date 2018-11-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR assignment of doubly monoubiquitinated p15' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blanco Francisco J. Sr. 2 'Ibanez de Opakua' Alain . Sr. 3 Gonzalez-Magana Amaia . Sr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 209 "13C chemical shifts" 318 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-25 update BMRB 'update entry citation' 2019-09-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27698 'P15 mutant K15C, K24C, C54S, and C99S' stop_ _Original_release_date 2018-11-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Double Monoubiquitination Modifies the Molecular Recognition Properties of p15PAF Promoting Binding to the Reader Module of Dnmt1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31479228 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gonzalez-Magana Amaia . . 2 'de Opakua' 'Alain Ibanez' I. . 3 Merino Nekane . . 4 Monteiro Hugo . . 5 Diercks Tammo . . 6 Murciano-Calles Javier . . 7 Luque Irene . . 8 Bernado Pau . . 9 Cordeiro Tiago N. . 10 Biasio 'Alfredo De' . . 11 Blanco Francisco J. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 14 _Journal_issue 10 _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2315 _Page_last 2326 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dmUbp15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p15CCSS $p15CCSS 'ubiquitin, 1' $ubiquitin 'ubiquitin, 2' $ubiquitin stop_ _System_molecular_weight 29018.7 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'This is U-15N13C-p15CCSS with 2 ubiquitins bound to the C15 and C24.' save_ ######################## # Monomeric polymers # ######################## save_p15CCSS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p15CCSS _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; VRTKADSVPGTYRCVVAARA PRCVLGSSTSATNSTSVSSR KAENKYAGGNPVSVRPTPKW QKGIGEFFRLSPKDSEKENQ IPEEAGSSGLGKAKRKASPL QPDHTNDEKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 VAL 2 3 ARG 3 4 THR 4 5 LYS 5 6 ALA 6 7 ASP 7 8 SER 8 9 VAL 9 10 PRO 10 11 GLY 11 12 THR 12 13 TYR 13 14 ARG 14 15 CYS 15 16 VAL 16 17 VAL 17 18 ALA 18 19 ALA 19 20 ARG 20 21 ALA 21 22 PRO 22 23 ARG 23 24 CYS 24 25 VAL 25 26 LEU 26 27 GLY 27 28 SER 28 29 SER 29 30 THR 30 31 SER 31 32 ALA 32 33 THR 33 34 ASN 34 35 SER 35 36 THR 36 37 SER 37 38 VAL 38 39 SER 39 40 SER 40 41 ARG 41 42 LYS 42 43 ALA 43 44 GLU 44 45 ASN 45 46 LYS 46 47 TYR 47 48 ALA 48 49 GLY 49 50 GLY 50 51 ASN 51 52 PRO 52 53 VAL 53 54 SER 54 55 VAL 55 56 ARG 56 57 PRO 57 58 THR 58 59 PRO 59 60 LYS 60 61 TRP 61 62 GLN 62 63 LYS 63 64 GLY 64 65 ILE 65 66 GLY 66 67 GLU 67 68 PHE 68 69 PHE 69 70 ARG 70 71 LEU 71 72 SER 72 73 PRO 73 74 LYS 74 75 ASP 75 76 SER 76 77 GLU 77 78 LYS 78 79 GLU 79 80 ASN 80 81 GLN 81 82 ILE 82 83 PRO 83 84 GLU 84 85 GLU 85 86 ALA 86 87 GLY 87 88 SER 88 89 SER 89 90 GLY 90 91 LEU 91 92 GLY 92 93 LYS 93 94 ALA 94 95 LYS 95 96 ARG 96 97 LYS 97 98 ALA 98 99 SER 99 100 PRO 100 101 LEU 101 102 GLN 102 103 PRO 103 104 ASP 104 105 HIS 105 106 THR 106 107 ASN 107 108 ASP 108 109 GLU 109 110 LYS 110 111 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin _Molecular_mass 8579.94 _Mol_thiol_state 'not present' _Details . _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDE QRLIFAGKQLQDGRTLSDYN IEKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLU 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLN 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLU 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY 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 $p15CCSS 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 _Details $p15CCSS 'recombinant technology' . Escherichia coli . pET 'Home modified pET vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'doubly monoubiquitinated p15CCSS mutant with isotopic labeling in the p15CCSS moiety only' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p15CCSS 150 uM '[U-100% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(COCA)HA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)HA' _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' 150 . mM pH 6.2 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '3D HNCO' '3D HNCACB' '3D HN(COCA)HA' 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 p15CCSS _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 3 2 ARG HA H 4.47 0.01 1 2 3 2 ARG C C 176.201 0.05 1 3 3 2 ARG CA C 56.293 0.1 1 4 3 2 ARG CB C 30.859 0.1 1 5 4 3 THR H H 8.444 0.01 1 6 4 3 THR HA H 4.341 0.01 1 7 4 3 THR C C 174.523 0.05 1 8 4 3 THR CA C 61.74 0.1 1 9 4 3 THR CB C 70.15 0.1 1 10 4 3 THR N N 117.111 0.05 1 11 5 4 LYS H H 8.444 0.01 1 12 5 4 LYS HA H 4.265 0.01 1 13 5 4 LYS C C 176.442 0.05 1 14 5 4 LYS CA C 56.652 0.1 1 15 5 4 LYS CB C 33.146 0.1 1 16 5 4 LYS N N 123.939 0.05 1 17 6 5 ALA H H 8.372 0.01 1 18 6 5 ALA HA H 4.266 0.01 1 19 6 5 ALA C C 177.525 0.05 1 20 6 5 ALA CA C 52.735 0.1 1 21 6 5 ALA CB C 19.065 0.1 1 22 6 5 ALA N N 125.337 0.05 1 23 7 6 ASP H H 8.231 0.01 1 24 7 6 ASP HA H 4.57 0.01 1 25 7 6 ASP C C 176.263 0.05 1 26 7 6 ASP CA C 54.452 0.1 1 27 7 6 ASP CB C 41.311 0.1 1 28 7 6 ASP N N 119.366 0.05 1 29 8 7 SER H H 8.133 0.01 1 30 8 7 SER HA H 4.436 0.01 1 31 8 7 SER C C 174.137 0.05 1 32 8 7 SER CA C 58.268 0.1 1 33 8 7 SER CB C 64.038 0.1 1 34 8 7 SER N N 115.619 0.05 1 35 9 8 VAL H H 8.137 0.01 1 36 9 8 VAL HA H 4.388 0.01 1 37 9 8 VAL C C 174.581 0.05 1 38 9 8 VAL CA C 60.139 0.1 1 39 9 8 VAL CB C 32.528 0.1 1 40 9 8 VAL N N 122.987 0.05 1 41 10 9 PRO HA H 4.384 0.01 1 42 10 9 PRO C C 177.529 0.05 1 43 10 9 PRO CA C 63.62 0.1 1 44 10 9 PRO CB C 32.192 0.1 1 45 11 10 GLY H H 8.499 0.01 1 46 11 10 GLY HA2 H 3.937 0.01 1 47 11 10 GLY C C 174.397 0.05 1 48 11 10 GLY CA C 45.534 0.1 1 49 11 10 GLY N N 109.195 0.05 1 50 12 11 THR H H 7.892 0.01 1 51 12 11 THR HA H 4.24 0.01 1 52 12 11 THR C C 174.352 0.05 1 53 12 11 THR CA C 62.21 0.1 1 54 12 11 THR CB C 69.997 0.1 1 55 12 11 THR N N 113.278 0.05 1 56 13 12 TYR H H 8.236 0.01 1 57 13 12 TYR HA H 4.544 0.01 1 58 13 12 TYR C C 175.459 0.05 1 59 13 12 TYR CA C 58.099 0.1 1 60 13 12 TYR CB C 38.852 0.1 1 61 13 12 TYR N N 122.578 0.05 1 62 14 13 ARG H H 8.146 0.01 1 63 14 13 ARG HA H 4.266 0.01 1 64 14 13 ARG C C 175.614 0.05 1 65 14 13 ARG CA C 56.012 0.1 1 66 14 13 ARG CB C 31.181 0.1 1 67 14 13 ARG N N 122.502 0.05 1 68 15 14 CYS H H 8.363 0.01 1 69 15 14 CYS HA H 4.635 0.01 1 70 15 14 CYS C C 174.404 0.05 1 71 15 14 CYS CA C 55.673 0.1 1 72 15 14 CYS CB C 40.996 0.1 1 73 15 14 CYS N N 120.43 0.05 1 74 16 15 VAL H H 8.269 0.01 1 75 16 15 VAL HA H 4.114 0.01 1 76 16 15 VAL C C 175.881 0.05 1 77 16 15 VAL CA C 62.431 0.1 1 78 16 15 VAL CB C 32.933 0.1 1 79 16 15 VAL N N 123.29 0.05 1 80 17 16 VAL H H 8.206 0.01 1 81 17 16 VAL HA H 4.025 0.01 1 82 17 16 VAL C C 175.803 0.05 1 83 17 16 VAL CA C 62.396 0.1 1 84 17 16 VAL CB C 32.83 0.1 1 85 17 16 VAL N N 124.366 0.05 1 86 18 17 ALA H H 8.316 0.01 1 87 18 17 ALA HA H 4.255 0.01 1 88 18 17 ALA C C 177.291 0.05 1 89 18 17 ALA CA C 52.447 0.1 1 90 18 17 ALA CB C 19.413 0.1 1 91 18 17 ALA N N 127.974 0.05 1 92 19 18 ALA H H 8.216 0.01 1 93 19 18 ALA HA H 4.246 0.01 1 94 19 18 ALA C C 177.584 0.05 1 95 19 18 ALA CA C 52.52 0.1 1 96 19 18 ALA CB C 19.413 0.1 1 97 19 18 ALA N N 123.432 0.05 1 98 20 19 ARG H H 8.216 0.01 1 99 20 19 ARG HA H 4.289 0.01 1 100 20 19 ARG C C 175.649 0.05 1 101 20 19 ARG CA C 55.709 0.1 1 102 20 19 ARG CB C 30.973 0.1 1 103 20 19 ARG N N 120.015 0.05 1 104 21 20 ALA H H 8.269 0.01 1 105 21 20 ALA HA H 4.542 0.01 1 106 21 20 ALA C C 175.457 0.05 1 107 21 20 ALA CA C 50.574 0.1 1 108 21 20 ALA CB C 18.151 0.1 1 109 21 20 ALA N N 126.639 0.05 1 110 22 21 PRO HA H 4.393 0.01 1 111 22 21 PRO C C 176.752 0.05 1 112 22 21 PRO CA C 63.11 0.1 1 113 22 21 PRO CB C 32.103 0.1 1 114 23 22 ARG H H 8.403 0.01 1 115 23 22 ARG HA H 4.288 0.01 1 116 23 22 ARG C C 176.148 0.05 1 117 23 22 ARG CA C 56.286 0.1 1 118 23 22 ARG CB C 30.899 0.1 1 119 23 22 ARG N N 120.693 0.05 1 120 24 23 CYS H H 8.47 0.01 1 121 24 23 CYS HA H 4.687 0.01 1 122 24 23 CYS C C 174.34 0.05 1 123 24 23 CYS CA C 55.468 0.1 1 124 24 23 CYS CB C 41.127 0.1 1 125 24 23 CYS N N 120.424 0.05 1 126 25 24 VAL H H 8.323 0.01 1 127 25 24 VAL HA H 4.117 0.01 1 128 25 24 VAL C C 175.839 0.05 1 129 25 24 VAL CA C 62.292 0.1 1 130 25 24 VAL CB C 32.974 0.1 1 131 25 24 VAL N N 123.267 0.05 1 132 26 25 LEU H H 8.38 0.01 1 133 26 25 LEU HA H 4.328 0.01 1 134 26 25 LEU C C 177.787 0.05 1 135 26 25 LEU CA C 55.348 0.1 1 136 26 25 LEU CB C 42.501 0.1 1 137 26 25 LEU N N 126.308 0.05 1 138 27 26 GLY H H 8.422 0.01 1 139 27 26 GLY HA2 H 3.959 0.01 1 140 27 26 GLY C C 174.093 0.05 1 141 27 26 GLY CA C 45.386 0.1 1 142 27 26 GLY N N 110.011 0.05 1 143 28 27 SER H H 8.219 0.01 1 144 28 27 SER HA H 4.5 0.01 1 145 28 27 SER C C 174.855 0.05 1 146 28 27 SER CA C 58.268 0.1 1 147 28 27 SER CB C 64.124 0.1 1 148 28 27 SER N N 115.386 0.05 1 149 29 28 SER H H 8.489 0.01 1 150 29 28 SER HA H 4.542 0.01 1 151 29 28 SER C C 174.973 0.05 1 152 29 28 SER CA C 58.623 0.1 1 153 29 28 SER CB C 63.805 0.1 1 154 29 28 SER N N 117.935 0.05 1 155 30 29 THR H H 8.232 0.01 1 156 30 29 THR HA H 4.391 0.01 1 157 30 29 THR C C 174.71 0.05 1 158 30 29 THR CA C 61.938 0.1 1 159 30 29 THR CB C 69.669 0.1 1 160 30 29 THR N N 115.512 0.05 1 161 31 30 SER H H 8.281 0.01 1 162 31 30 SER HA H 4.444 0.01 1 163 31 30 SER C C 174.421 0.05 1 164 31 30 SER CA C 58.48 0.1 1 165 31 30 SER CB C 63.772 0.1 1 166 31 30 SER N N 117.995 0.05 1 167 32 31 ALA H H 8.381 0.01 1 168 32 31 ALA HA H 4.373 0.01 1 169 32 31 ALA C C 178.073 0.05 1 170 32 31 ALA CA C 52.815 0.1 1 171 32 31 ALA CB C 19.406 0.1 1 172 32 31 ALA N N 126.189 0.05 1 173 33 32 THR H H 8.122 0.01 1 174 33 32 THR HA H 4.296 0.01 1 175 33 32 THR C C 174.492 0.05 1 176 33 32 THR CA C 61.992 0.1 1 177 33 32 THR CB C 69.692 0.1 1 178 33 32 THR N N 112.773 0.05 1 179 34 33 ASN H H 8.391 0.01 1 180 34 33 ASN HA H 4.75 0.01 1 181 34 33 ASN C C 175.378 0.05 1 182 34 33 ASN CA C 53.35 0.1 1 183 34 33 ASN CB C 38.926 0.1 1 184 34 33 ASN N N 120.948 0.05 1 185 35 34 SER H H 8.333 0.01 1 186 35 34 SER HA H 4.486 0.01 1 187 35 34 SER C C 174.973 0.05 1 188 35 34 SER CA C 58.711 0.1 1 189 35 34 SER CB C 63.764 0.1 1 190 35 34 SER N N 116.322 0.05 1 191 36 35 THR H H 8.232 0.01 1 192 36 35 THR HA H 4.374 0.01 1 193 36 35 THR C C 174.78 0.05 1 194 36 35 THR CA C 62.106 0.1 1 195 36 35 THR CB C 69.669 0.1 1 196 36 35 THR N N 115.512 0.05 1 197 37 36 SER H H 8.308 0.01 1 198 37 36 SER HA H 4.483 0.01 1 199 37 36 SER C C 174.784 0.05 1 200 37 36 SER CA C 58.478 0.1 1 201 37 36 SER CB C 63.749 0.1 1 202 37 36 SER N N 118.283 0.05 1 203 38 37 VAL H H 8.184 0.01 1 204 38 37 VAL HA H 4.123 0.01 1 205 38 37 VAL C C 176.545 0.05 1 206 38 37 VAL CA C 62.738 0.1 1 207 38 37 VAL CB C 32.634 0.1 1 208 38 37 VAL N N 121.702 0.05 1 209 39 38 SER H H 8.36 0.01 1 210 39 38 SER HA H 4.436 0.01 1 211 39 38 SER C C 174.898 0.05 1 212 39 38 SER CA C 58.645 0.1 1 213 39 38 SER CB C 63.728 0.1 1 214 39 38 SER N N 118.767 0.05 1 215 40 39 SER H H 8.293 0.01 1 216 40 39 SER HA H 4.427 0.01 1 217 40 39 SER C C 174.602 0.05 1 218 40 39 SER CA C 58.644 0.1 1 219 40 39 SER CB C 63.763 0.1 1 220 40 39 SER N N 118.059 0.05 1 221 41 40 ARG H H 8.244 0.01 1 222 41 40 ARG HA H 4.311 0.01 1 223 41 40 ARG C C 176.368 0.05 1 224 41 40 ARG CA C 56.34 0.1 1 225 41 40 ARG CB C 30.783 0.1 1 226 41 40 ARG N N 122.879 0.05 1 227 42 41 LYS H H 8.285 0.01 1 228 42 41 LYS HA H 4.244 0.01 1 229 42 41 LYS C C 176.448 0.05 1 230 42 41 LYS CA C 56.515 0.1 1 231 42 41 LYS CB C 33.093 0.1 1 232 42 41 LYS N N 122.764 0.05 1 233 43 42 ALA H H 8.326 0.01 1 234 43 42 ALA HA H 4.257 0.01 1 235 43 42 ALA C C 177.739 0.05 1 236 43 42 ALA CA C 52.628 0.1 1 237 43 42 ALA CB C 19.301 0.1 1 238 43 42 ALA N N 125.36 0.05 1 239 44 43 GLU H H 8.387 0.01 1 240 44 43 GLU HA H 4.216 0.01 1 241 44 43 GLU C C 176.316 0.05 1 242 44 43 GLU CA C 56.637 0.1 1 243 44 43 GLU CB C 30.409 0.1 1 244 44 43 GLU N N 120.169 0.05 1 245 45 44 ASN H H 8.418 0.01 1 246 45 44 ASN HA H 4.644 0.01 1 247 45 44 ASN C C 175.288 0.05 1 248 45 44 ASN CA C 53.231 0.1 1 249 45 44 ASN CB C 38.849 0.1 1 250 45 44 ASN N N 119.964 0.05 1 251 46 45 LYS H H 8.261 0.01 1 252 46 45 LYS HA H 4.178 0.01 1 253 46 45 LYS C C 176.29 0.05 1 254 46 45 LYS CA C 56.721 0.1 1 255 46 45 LYS CB C 32.919 0.1 1 256 46 45 LYS N N 121.907 0.05 1 257 47 46 TYR H H 8.196 0.01 1 258 47 46 TYR HA H 4.554 0.01 1 259 47 46 TYR C C 175.803 0.05 1 260 47 46 TYR CA C 57.726 0.1 1 261 47 46 TYR CB C 38.527 0.1 1 262 47 46 TYR N N 120.657 0.05 1 263 48 47 ALA H H 8.197 0.01 1 264 48 47 ALA HA H 4.285 0.01 1 265 48 47 ALA C C 177.953 0.05 1 266 48 47 ALA CA C 52.617 0.1 1 267 48 47 ALA CB C 19.364 0.1 1 268 48 47 ALA N N 126.353 0.05 1 269 49 48 GLY H H 7.891 0.01 1 270 49 48 GLY HA2 H 3.894 0.01 1 271 49 48 GLY C C 174.528 0.05 1 272 49 48 GLY CA C 45.411 0.1 1 273 49 48 GLY N N 107.757 0.05 1 274 50 49 GLY H H 8.176 0.01 1 275 50 49 GLY HA2 H 3.924 0.01 1 276 50 49 GLY C C 173.564 0.05 1 277 50 49 GLY CA C 45 0.1 1 278 50 49 GLY N N 108.182 0.05 1 279 51 50 ASN H H 8.321 0.01 1 280 51 50 ASN HA H 4.95 0.01 1 281 51 50 ASN C C 173.4 0.05 1 282 51 50 ASN CA C 51.414 0.1 1 283 51 50 ASN CB C 38.857 0.1 1 284 51 50 ASN N N 119.617 0.05 1 285 52 51 PRO HA H 4.391 0.01 1 286 52 51 PRO C C 176.953 0.05 1 287 52 51 PRO CA C 63.358 0.1 1 288 52 51 PRO CB C 32.13 0.1 1 289 53 52 VAL H H 8.155 0.01 1 290 53 52 VAL HA H 4.068 0.01 1 291 53 52 VAL C C 176.244 0.05 1 292 53 52 VAL CA C 62.428 0.1 1 293 53 52 VAL CB C 32.677 0.1 1 294 53 52 VAL N N 119.86 0.05 1 295 54 53 SER H H 8.268 0.01 1 296 54 53 SER HA H 4.456 0.01 1 297 54 53 SER C C 174.319 0.05 1 298 54 53 SER CA C 58.16 0.1 1 299 54 53 SER CB C 63.812 0.1 1 300 54 53 SER N N 119.23 0.05 1 301 55 54 VAL H H 8.13 0.01 1 302 55 54 VAL HA H 4.12 0.01 1 303 55 54 VAL C C 175.784 0.05 1 304 55 54 VAL CA C 62.094 0.1 1 305 55 54 VAL CB C 32.871 0.1 1 306 55 54 VAL N N 122.068 0.05 1 307 56 55 ARG H H 8.368 0.01 1 308 56 55 ARG HA H 4.588 0.01 1 309 56 55 ARG C C 174.085 0.05 1 310 56 55 ARG CA C 53.858 0.1 1 311 56 55 ARG CB C 30.365 0.1 1 312 56 55 ARG N N 126.15 0.05 1 313 57 56 PRO HA H 4.417 0.01 1 314 57 56 PRO C C 176.735 0.05 1 315 57 56 PRO CA C 62.922 0.1 1 316 57 56 PRO CB C 32.115 0.1 1 317 58 57 THR H H 8.298 0.01 1 318 58 57 THR HA H 4.483 0.01 1 319 58 57 THR C C 172.942 0.05 1 320 58 57 THR CA C 59.993 0.1 1 321 58 57 THR CB C 69.731 0.1 1 322 58 57 THR N N 117.785 0.05 1 323 59 58 PRO HA H 4.293 0.01 1 324 59 58 PRO C C 176.967 0.05 1 325 59 58 PRO CA C 63.137 0.1 1 326 59 58 PRO CB C 32.219 0.1 1 327 60 59 LYS H H 8.36 0.01 1 328 60 59 LYS HA H 4.13 0.01 1 329 60 59 LYS C C 176.524 0.05 1 330 60 59 LYS CA C 56.916 0.1 1 331 60 59 LYS CB C 32.896 0.1 1 332 60 59 LYS N N 121.554 0.05 1 333 61 60 TRP H H 7.901 0.01 1 334 61 60 TRP HA H 4.601 0.01 1 335 61 60 TRP C C 176.113 0.05 1 336 61 60 TRP CA C 57.175 0.1 1 337 61 60 TRP CB C 29.459 0.1 1 338 61 60 TRP N N 120.322 0.05 1 339 62 61 GLN H H 7.926 0.01 1 340 62 61 GLN HA H 4.167 0.01 1 341 62 61 GLN C C 175.293 0.05 1 342 62 61 GLN CA C 55.751 0.1 1 343 62 61 GLN CB C 29.867 0.1 1 344 62 61 GLN N N 122.217 0.05 1 345 63 62 LYS H H 8.087 0.01 1 346 63 62 LYS HA H 4.085 0.01 1 347 63 62 LYS C C 176.988 0.05 1 348 63 62 LYS CA C 56.811 0.1 1 349 63 62 LYS CB C 32.929 0.1 1 350 63 62 LYS N N 122.293 0.05 1 351 64 63 GLY H H 8.374 0.01 1 352 64 63 GLY HA2 H 3.889 0.01 1 353 64 63 GLY C C 174.133 0.05 1 354 64 63 GLY CA C 45.348 0.1 1 355 64 63 GLY N N 110.34 0.05 1 356 65 64 ILE H H 7.969 0.01 1 357 65 64 ILE HA H 4.156 0.01 1 358 65 64 ILE C C 176.761 0.05 1 359 65 64 ILE CA C 61.394 0.1 1 360 65 64 ILE CB C 38.793 0.1 1 361 65 64 ILE N N 119.678 0.05 1 362 66 65 GLY H H 8.42 0.01 1 363 66 65 GLY HA2 H 3.843 0.01 2 364 66 65 GLY HA3 H 3.895 0.01 2 365 66 65 GLY C C 174.188 0.05 1 366 66 65 GLY CA C 45.41 0.1 1 367 66 65 GLY N N 112.215 0.05 1 368 67 66 GLU H H 8.148 0.01 1 369 67 66 GLU HA H 4.139 0.01 1 370 67 66 GLU C C 176.294 0.05 1 371 67 66 GLU CA C 56.758 0.1 1 372 67 66 GLU CB C 30.349 0.1 1 373 67 66 GLU N N 120.514 0.05 1 374 68 67 PHE H H 8.149 0.01 1 375 68 67 PHE HA H 4.479 0.01 1 376 68 67 PHE C C 175.397 0.05 1 377 68 67 PHE CA C 57.969 0.1 1 378 68 67 PHE CB C 39.585 0.1 1 379 68 67 PHE N N 120.173 0.05 1 380 69 68 PHE H H 7.997 0.01 1 381 69 68 PHE HA H 4.493 0.01 1 382 69 68 PHE C C 175.078 0.05 1 383 69 68 PHE CA C 57.816 0.1 1 384 69 68 PHE CB C 39.653 0.1 1 385 69 68 PHE N N 120.912 0.05 1 386 70 69 ARG H H 8.018 0.01 1 387 70 69 ARG HA H 4.217 0.01 1 388 70 69 ARG C C 175.633 0.05 1 389 70 69 ARG CA C 55.947 0.1 1 390 70 69 ARG CB C 31.19 0.1 1 391 70 69 ARG N N 122.542 0.05 1 392 71 70 LEU H H 8.196 0.01 1 393 71 70 LEU HA H 4.312 0.01 1 394 71 70 LEU C C 177.058 0.05 1 395 71 70 LEU CA C 54.987 0.1 1 396 71 70 LEU CB C 42.631 0.1 1 397 71 70 LEU N N 123.44 0.05 1 398 72 71 SER H H 8.377 0.01 1 399 72 71 SER HA H 4.708 0.01 1 400 72 71 SER C C 172.909 0.05 1 401 72 71 SER CA C 56.293 0.1 1 402 72 71 SER CB C 63.346 0.1 1 403 72 71 SER N N 118.239 0.05 1 404 73 72 PRO HA H 4.361 0.01 1 405 73 72 PRO C C 177.285 0.05 1 406 73 72 PRO CA C 63.611 0.1 1 407 73 72 PRO CB C 32.198 0.1 1 408 74 73 LYS H H 8.342 0.01 1 409 74 73 LYS HA H 4.373 0.01 1 410 74 73 LYS C C 176.856 0.05 1 411 74 73 LYS CA C 56.724 0.1 1 412 74 73 LYS CB C 32.933 0.1 1 413 74 73 LYS N N 120.733 0.05 1 414 75 74 ASP H H 8.303 0.01 1 415 75 74 ASP HA H 4.56 0.01 1 416 75 74 ASP C C 176.638 0.05 1 417 75 74 ASP CA C 55.021 0.1 1 418 75 74 ASP CB C 41.21 0.1 1 419 75 74 ASP N N 121.234 0.05 1 420 76 75 SER H H 8.188 0.01 1 421 76 75 SER HA H 4.349 0.01 1 422 76 75 SER C C 174.915 0.05 1 423 76 75 SER CA C 59.072 0.1 1 424 76 75 SER CB C 63.724 0.1 1 425 76 75 SER N N 115.569 0.05 1 426 77 76 GLU H H 8.35 0.01 1 427 77 76 GLU HA H 4.253 0.01 1 428 77 76 GLU C C 176.863 0.05 1 429 77 76 GLU CA C 57.021 0.1 1 430 77 76 GLU CB C 29.98 0.1 1 431 77 76 GLU N N 122.314 0.05 1 432 78 77 LYS H H 8.117 0.01 1 433 78 77 LYS HA H 4.241 0.01 1 434 78 77 LYS C C 176.879 0.05 1 435 78 77 LYS CA C 56.655 0.1 1 436 78 77 LYS CB C 33.007 0.1 1 437 78 77 LYS N N 121.105 0.05 1 438 79 78 GLU H H 8.333 0.01 1 439 79 78 GLU HA H 4.222 0.01 1 440 79 78 GLU C C 176.349 0.05 1 441 79 78 GLU CA C 56.859 0.1 1 442 79 78 GLU CB C 30.266 0.1 1 443 79 78 GLU N N 121.011 0.05 1 444 80 79 ASN H H 8.388 0.01 1 445 80 79 ASN HA H 4.655 0.01 1 446 80 79 ASN C C 174.947 0.05 1 447 80 79 ASN CA C 53.351 0.1 1 448 80 79 ASN CB C 38.921 0.1 1 449 80 79 ASN N N 119.177 0.05 1 450 81 80 GLN H H 8.254 0.01 1 451 81 80 GLN HA H 4.31 0.01 1 452 81 80 GLN C C 175.683 0.05 1 453 81 80 GLN CA C 55.751 0.1 1 454 81 80 GLN CB C 29.55 0.1 1 455 81 80 GLN N N 120.607 0.05 1 456 82 81 ILE H H 8.277 0.01 1 457 82 81 ILE HA H 4.414 0.01 1 458 82 81 ILE C C 174.706 0.05 1 459 82 81 ILE CA C 58.819 0.1 1 460 82 81 ILE CB C 38.429 0.1 1 461 82 81 ILE N N 124.079 0.05 1 462 83 82 PRO HA H 4.365 0.01 1 463 83 82 PRO C C 177.054 0.05 1 464 83 82 PRO CA C 63.413 0.1 1 465 83 82 PRO CB C 32.106 0.1 1 466 84 83 GLU H H 8.553 0.01 1 467 84 83 GLU HA H 4.189 0.01 1 468 84 83 GLU C C 176.797 0.05 1 469 84 83 GLU CA C 56.986 0.1 1 470 84 83 GLU CB C 30.38 0.1 1 471 84 83 GLU N N 121.387 0.05 1 472 85 84 GLU H H 8.466 0.01 1 473 85 84 GLU HA H 4.249 0.01 1 474 85 84 GLU C C 176.442 0.05 1 475 85 84 GLU CA C 56.551 0.1 1 476 85 84 GLU CB C 30.364 0.1 1 477 85 84 GLU N N 121.954 0.05 1 478 86 85 ALA H H 8.384 0.01 1 479 86 85 ALA HA H 4.273 0.01 1 480 86 85 ALA C C 178.535 0.05 1 481 86 85 ALA CA C 53.036 0.1 1 482 86 85 ALA CB C 19.382 0.1 1 483 86 85 ALA N N 125.498 0.05 1 484 87 86 GLY H H 8.421 0.01 1 485 87 86 GLY HA2 H 3.967 0.01 1 486 87 86 GLY C C 174.672 0.05 1 487 87 86 GLY CA C 45.513 0.1 1 488 87 86 GLY N N 108.119 0.05 1 489 88 87 SER H H 8.223 0.01 1 490 88 87 SER HA H 4.469 0.01 1 491 88 87 SER C C 175.104 0.05 1 492 88 87 SER CA C 58.587 0.1 1 493 88 87 SER CB C 63.833 0.1 1 494 88 87 SER N N 115.545 0.05 1 495 89 88 SER H H 8.427 0.01 1 496 89 88 SER HA H 4.441 0.01 1 497 89 88 SER C C 175.222 0.05 1 498 89 88 SER CA C 58.876 0.1 1 499 89 88 SER CB C 63.759 0.1 1 500 89 88 SER N N 117.654 0.05 1 501 90 89 GLY H H 8.411 0.01 1 502 90 89 GLY HA2 H 3.945 0.01 1 503 90 89 GLY C C 174.437 0.05 1 504 90 89 GLY CA C 45.57 0.1 1 505 90 89 GLY N N 110.605 0.05 1 506 91 90 LEU H H 8.116 0.01 1 507 91 90 LEU HA H 4.3 0.01 1 508 91 90 LEU C C 178.216 0.05 1 509 91 90 LEU CA C 55.551 0.1 1 510 91 90 LEU CB C 42.285 0.1 1 511 91 90 LEU N N 121.575 0.05 1 512 92 91 GLY H H 8.472 0.01 1 513 92 91 GLY HA2 H 3.903 0.01 1 514 92 91 GLY C C 174.434 0.05 1 515 92 91 GLY CA C 45.595 0.1 1 516 92 91 GLY N N 109.547 0.05 1 517 93 92 LYS H H 8.096 0.01 1 518 93 92 LYS HA H 4.253 0.01 1 519 93 92 LYS C C 176.599 0.05 1 520 93 92 LYS CA C 56.389 0.1 1 521 93 92 LYS CB C 33.003 0.1 1 522 93 92 LYS N N 120.831 0.05 1 523 94 93 ALA H H 8.244 0.01 1 524 94 93 ALA HA H 4.256 0.01 1 525 94 93 ALA C C 177.789 0.05 1 526 94 93 ALA CA C 52.604 0.1 1 527 94 93 ALA CB C 19.315 0.1 1 528 94 93 ALA N N 124.585 0.05 1 529 95 94 LYS H H 8.246 0.01 1 530 95 94 LYS HA H 4.25 0.01 1 531 95 94 LYS C C 176.626 0.05 1 532 95 94 LYS CA C 56.508 0.1 1 533 95 94 LYS CB C 32.99 0.1 1 534 95 94 LYS N N 120.858 0.05 1 535 96 95 ARG H H 8.298 0.01 1 536 96 95 ARG HA H 4.284 0.01 1 537 96 95 ARG C C 176.208 0.05 1 538 96 95 ARG CA C 56.063 0.1 1 539 96 95 ARG CB C 30.969 0.1 1 540 96 95 ARG N N 122.644 0.05 1 541 97 96 LYS H H 8.405 0.01 1 542 97 96 LYS HA H 4.256 0.01 1 543 97 96 LYS C C 176.13 0.05 1 544 97 96 LYS CA C 56.311 0.1 1 545 97 96 LYS CB C 33.278 0.1 1 546 97 96 LYS N N 123.654 0.05 1 547 98 97 ALA H H 8.376 0.01 1 548 98 97 ALA HA H 4.304 0.01 1 549 98 97 ALA C C 177.431 0.05 1 550 98 97 ALA CA C 52.324 0.1 1 551 98 97 ALA CB C 19.428 0.1 1 552 98 97 ALA N N 126.024 0.05 1 553 99 98 SER H H 8.341 0.01 1 554 99 98 SER HA H 4.73 0.01 1 555 99 98 SER C C 172.977 0.05 1 556 99 98 SER CA C 56.321 0.1 1 557 99 98 SER CB C 63.436 0.1 1 558 99 98 SER N N 116.974 0.05 1 559 100 99 PRO HA H 4.405 0.01 1 560 100 99 PRO C C 176.795 0.05 1 561 100 99 PRO CA C 63.338 0.1 1 562 100 99 PRO CB C 32.14 0.1 1 563 101 100 LEU H H 8.229 0.01 1 564 101 100 LEU HA H 4.262 0.01 1 565 101 100 LEU C C 177.177 0.05 1 566 101 100 LEU CA C 55.24 0.1 1 567 101 100 LEU CB C 42.218 0.1 1 568 101 100 LEU N N 121.487 0.05 1 569 102 101 GLN H H 8.234 0.01 1 570 102 101 GLN HA H 4.618 0.01 1 571 102 101 GLN C C 173.949 0.05 1 572 102 101 GLN CA C 53.45 0.1 1 573 102 101 GLN CB C 29.148 0.1 1 574 102 101 GLN N N 121.71 0.05 1 575 103 102 PRO HA H 4.352 0.01 1 576 103 102 PRO C C 176.471 0.05 1 577 103 102 PRO CA C 63.29 0.1 1 578 103 102 PRO CB C 32.121 0.1 1 579 104 103 ASP H H 8.418 0.01 1 580 104 103 ASP HA H 4.516 0.01 1 581 104 103 ASP C C 176.175 0.05 1 582 104 103 ASP CA C 54.24 0.1 1 583 104 103 ASP CB C 41.211 0.1 1 584 104 103 ASP N N 119.965 0.05 1 585 105 104 HIS H H 8.411 0.01 1 586 105 104 HIS HA H 4.752 0.01 1 587 105 104 HIS C C 174.993 0.05 1 588 105 104 HIS CA C 55.663 0.1 1 589 105 104 HIS CB C 29.375 0.1 1 590 105 104 HIS N N 119.101 0.05 1 591 106 105 THR H H 8.32 0.01 1 592 106 105 THR HA H 4.247 0.01 1 593 106 105 THR C C 174.599 0.05 1 594 106 105 THR CA C 62.676 0.1 1 595 106 105 THR CB C 69.686 0.1 1 596 106 105 THR N N 115.439 0.05 1 597 107 106 ASN H H 8.537 0.01 1 598 107 106 ASN HA H 4.74 0.01 1 599 107 106 ASN C C 174.937 0.05 1 600 107 106 ASN CA C 53.413 0.1 1 601 107 106 ASN CB C 39.062 0.1 1 602 107 106 ASN N N 120.376 0.05 1 603 108 107 ASP H H 8.236 0.01 1 604 108 107 ASP HA H 4.556 0.01 1 605 108 107 ASP C C 176.217 0.05 1 606 108 107 ASP CA C 54.683 0.1 1 607 108 107 ASP CB C 41.056 0.1 1 608 108 107 ASP N N 120.877 0.05 1 609 109 108 GLU H H 8.32 0.01 1 610 109 108 GLU HA H 4.247 0.01 1 611 109 108 GLU C C 176.34 0.05 1 612 109 108 GLU CA C 56.681 0.1 1 613 109 108 GLU CB C 30.151 0.1 1 614 109 108 GLU N N 120.872 0.05 1 615 110 109 LYS H H 8.291 0.01 1 616 110 109 LYS HA H 4.306 0.01 1 617 110 109 LYS C C 175.712 0.05 1 618 110 109 LYS CA C 56.256 0.1 1 619 110 109 LYS CB C 33.287 0.1 1 620 110 109 LYS N N 122.56 0.05 1 621 111 110 GLU H H 8.03 0.01 1 622 111 110 GLU HA H 4.074 0.01 1 623 111 110 GLU C C 181.174 0.05 1 624 111 110 GLU CA C 58.128 0.1 1 625 111 110 GLU CB C 31.175 0.1 1 626 111 110 GLU N N 127.226 0.05 1 stop_ save_