data_27066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment of the PP1 and Microtubule binding domain of phosphorylated human KNL-1 ; _BMRB_accession_number 27066 _BMRB_flat_file_name bmr27066.str _Entry_type original _Submission_date 2017-04-06 _Accession_date 2017-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'KNL-1 was phosphorylated by Aurora B kinase.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bajaj Rakhi . . 2 Page Rebecca . . 3 Peti Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 78 "13C chemical shifts" 233 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-10 original BMRB . stop_ _Original_release_date 2017-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; KNL1 Binding to PP1 and Microtubules Is Mutually Exclusive. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30100357 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bajaj Rakhi . . 2 Bollen Mathieu . . 3 Peti Wolfgang . . 4 Page Rebecca . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 26 _Journal_issue 10 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1327 _Page_last 11336 _Year 2018 _Details . loop_ _Keyword 'Aurora B kinase' KNL-1 Kinetochore 'Microtubule binding' 'cell cycle' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pKNL-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Kinetochore null protein 1' $pKNL-1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pKNL-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pKNL-1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Microtubule binding, kinetochore scafolding protein, Protein Phosphatase 1 binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GAMGMDGVSSEANEENDNIE RPVRRRHXXILKPPRSPLQD LRGGNETVQESNALRNKKNX RRVXFADTIKVFQTESHMKI VRKS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 MET 6 ASP 7 GLY 8 VAL 9 SER 10 SER 11 GLU 12 ALA 13 ASN 14 GLU 15 GLU 16 ASN 17 ASP 18 ASN 19 ILE 20 GLU 21 ARG 22 PRO 23 VAL 24 ARG 25 ARG 26 ARG 27 HIS 28 SEP 29 SEP 30 ILE 31 LEU 32 LYS 33 PRO 34 PRO 35 ARG 36 SER 37 PRO 38 LEU 39 GLN 40 ASP 41 LEU 42 ARG 43 GLY 44 GLY 45 ASN 46 GLU 47 THR 48 VAL 49 GLN 50 GLU 51 SER 52 ASN 53 ALA 54 LEU 55 ARG 56 ASN 57 LYS 58 LYS 59 ASN 60 SEP 61 ARG 62 ARG 63 VAL 64 SEP 65 PHE 66 ALA 67 ASP 68 THR 69 ILE 70 LYS 71 VAL 72 PHE 73 GLN 74 THR 75 GLU 76 SER 77 HIS 78 MET 79 LYS 80 ILE 81 VAL 82 ARG 83 LYS 84 SER 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 $pKNL-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 $pKNL-1 'recombinant technology' . Escherichia coli . pETM30-MBP 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 $pKNL-1 0.6 mM '[U-98% 13C; U-98% 15N]' HEPES 10 mM 'natural abundance' 'Sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Topsin _Saveframe_category software _Name Topsin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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 6.5 . pH pressure 1 . atm temperature 283 . 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 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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_ _Software_label $CARA $Topsin stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 'Human Kinetochore null protein 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 2 2 ALA H H 8.467 0.020 1 2 2 2 ALA CA C 52.380 0.3 1 3 2 2 ALA CB C 19.070 0.3 1 4 2 2 ALA N N 123.347 0.3 1 5 3 3 MET H H 8.421 0.020 1 6 3 3 MET CA C 55.366 0.3 1 7 3 3 MET CB C 32.346 0.3 1 8 3 3 MET CG C 31.678 0.3 1 9 3 3 MET N N 119.746 0.3 1 10 4 4 GLY H H 8.288 0.020 1 11 4 4 GLY CA C 45.039 0.3 1 12 4 4 GLY N N 110.297 0.3 1 13 5 5 MET H H 8.173 0.020 1 14 5 5 MET CA C 55.270 0.3 1 15 5 5 MET CB C 32.311 0.3 1 16 5 5 MET CG C 31.694 0.3 1 17 5 5 MET N N 119.797 0.3 1 18 6 6 ASP H H 8.274 0.020 1 19 6 6 ASP CA C 54.234 0.3 1 20 6 6 ASP CB C 40.593 0.3 1 21 6 6 ASP N N 120.510 0.3 1 22 7 7 GLY H H 8.132 0.020 1 23 7 7 GLY CA C 45.039 0.3 1 24 7 7 GLY N N 108.826 0.3 1 25 8 8 VAL H H 7.756 0.020 1 26 8 8 VAL CA C 61.969 0.3 1 27 8 8 VAL CB C 32.433 0.3 1 28 8 8 VAL CG1 C 20.191 0.3 1 29 8 8 VAL CG2 C 20.191 0.3 1 30 8 8 VAL N N 119.323 0.3 1 31 9 9 SER H H 8.407 0.020 1 32 9 9 SER CA C 57.985 0.3 1 33 9 9 SER CB C 63.344 0.3 1 34 9 9 SER N N 120.249 0.3 1 35 10 10 SER H H 8.323 0.020 1 36 10 10 SER CA C 58.193 0.3 1 37 10 10 SER CB C 63.917 0.3 1 38 10 10 SER N N 118.510 0.3 1 39 11 11 GLU H H 8.274 0.020 1 40 11 11 GLU CA C 56.353 0.3 1 41 11 11 GLU CB C 29.753 0.3 1 42 11 11 GLU CG C 35.967 0.3 1 43 11 11 GLU N N 122.507 0.3 1 44 12 12 ALA H H 8.127 0.020 1 45 12 12 ALA CA C 52.443 0.3 1 46 12 12 ALA CB C 18.766 0.3 1 47 12 12 ALA N N 124.586 0.3 1 48 13 13 ASN H H 8.220 0.020 1 49 13 13 ASN CA C 53.077 0.3 1 50 13 13 ASN CB C 38.523 0.3 1 51 13 13 ASN N N 118.232 0.3 1 52 14 14 GLU H H 8.304 0.020 1 53 14 14 GLU CA C 56.680 0.3 1 54 14 14 GLU CB C 29.789 0.3 1 55 14 14 GLU CG C 35.988 0.3 1 56 14 14 GLU N N 121.387 0.3 1 57 15 15 GLU H H 8.271 0.020 1 58 15 15 GLU CA C 56.637 0.3 1 59 15 15 GLU CB C 29.997 0.3 1 60 15 15 GLU CG C 35.967 0.3 1 61 15 15 GLU N N 121.131 0.3 1 62 16 16 ASN H H 8.199 0.020 1 63 16 16 ASN CA C 53.077 0.3 1 64 16 16 ASN CB C 38.766 0.3 1 65 16 16 ASN N N 119.104 0.3 1 66 17 17 ASP H H 8.153 0.020 1 67 17 17 ASP CA C 54.417 0.3 1 68 17 17 ASP CB C 40.715 0.3 1 69 17 17 ASP N N 120.530 0.3 1 70 18 18 ASN H H 8.166 0.020 1 71 18 18 ASN CA C 53.077 0.3 1 72 18 18 ASN CB C 38.401 0.3 1 73 18 18 ASN N N 118.069 0.3 1 74 19 19 ILE H H 7.734 0.020 1 75 19 19 ILE CA C 61.177 0.3 1 76 19 19 ILE CB C 38.096 0.3 1 77 19 19 ILE CG1 C 27.163 0.3 1 78 19 19 ILE CG2 C 17.309 0.3 1 79 19 19 ILE N N 120.416 0.3 1 80 20 20 GLU H H 8.260 0.020 1 81 20 20 GLU CA C 56.484 0.3 1 82 20 20 GLU CB C 29.571 0.3 1 83 20 20 GLU CG C 35.725 0.3 1 84 20 20 GLU N N 124.160 0.3 1 85 21 21 ARG H H 8.118 0.020 1 86 21 21 ARG CA C 53.602 0.3 1 87 21 21 ARG CB C 29.997 0.3 1 88 21 21 ARG N N 123.349 0.3 1 89 22 22 PRO CA C 62.858 0.3 1 90 22 22 PRO CB C 31.763 0.3 1 91 22 22 PRO CG C 27.159 0.3 1 92 23 23 VAL H H 8.133 0.020 1 93 23 23 VAL CA C 62.273 0.3 1 94 23 23 VAL CB C 32.250 0.3 1 95 23 23 VAL CG1 C 20.628 0.3 1 96 23 23 VAL CG2 C 20.628 0.3 1 97 23 23 VAL N N 120.901 0.3 1 98 24 24 ARG H H 8.276 0.020 1 99 24 24 ARG CA C 55.427 0.3 1 100 24 24 ARG CB C 30.519 0.3 1 101 24 24 ARG CG C 26.700 0.3 1 102 24 24 ARG CD C 43.073 0.3 1 103 24 24 ARG N N 125.503 0.3 1 104 25 25 ARG H H 8.320 0.020 1 105 25 25 ARG CA C 55.827 0.3 1 106 25 25 ARG CB C 30.449 0.3 1 107 25 25 ARG CG C 26.830 0.3 1 108 25 25 ARG CD C 42.960 0.3 1 109 25 25 ARG N N 123.959 0.3 1 110 26 26 ARG H H 8.491 0.020 1 111 26 26 ARG CA C 55.792 0.3 1 112 26 26 ARG CB C 30.458 0.3 1 113 26 26 ARG CG C 26.801 0.3 1 114 26 26 ARG CD C 42.835 0.3 1 115 26 26 ARG N N 123.381 0.3 1 116 27 27 HIS H H 8.646 0.020 1 117 27 27 HIS CA C 55.982 0.3 1 118 27 27 HIS CB C 28.804 0.3 1 119 27 27 HIS N N 121.776 0.3 1 120 28 28 SEP H H 8.868 0.020 1 121 28 28 SEP CA C 58.289 0.3 1 122 28 28 SEP CB C 65.171 0.3 1 123 28 28 SEP N N 118.871 0.3 1 124 29 29 SEP H H 8.771 0.020 1 125 29 29 SEP CA C 58.167 0.3 1 126 29 29 SEP CB C 65.171 0.3 1 127 29 29 SEP N N 118.986 0.3 1 128 30 30 ILE H H 7.765 0.020 1 129 30 30 ILE CA C 61.517 0.3 1 130 30 30 ILE CB C 38.132 0.3 1 131 30 30 ILE CG1 C 27.315 0.3 1 132 30 30 ILE CG2 C 17.188 0.3 1 133 30 30 ILE CD1 C 12.761 0.3 1 134 30 30 ILE N N 121.611 0.3 1 135 31 31 LEU H H 7.897 0.020 1 136 31 31 LEU CA C 54.879 0.3 1 137 31 31 LEU CB C 41.725 0.3 1 138 31 31 LEU CG C 26.708 0.3 1 139 31 31 LEU CD1 C 24.222 0.3 1 140 31 31 LEU CD2 C 24.222 0.3 1 141 31 31 LEU N N 124.576 0.3 1 142 32 32 LYS H H 8.002 0.020 1 143 32 32 LYS CA C 53.821 0.3 1 144 32 32 LYS CB C 31.971 0.3 1 145 32 32 LYS N N 123.701 0.3 1 146 34 34 PRO CA C 62.573 0.3 1 147 35 35 ARG H H 8.285 0.020 1 148 35 35 ARG CA C 55.749 0.3 1 149 35 35 ARG CB C 30.100 0.3 1 150 35 35 ARG CG C 26.769 0.3 1 151 35 35 ARG CD C 42.960 0.3 1 152 35 35 ARG N N 121.227 0.3 1 153 36 36 SER H H 8.309 0.020 1 154 36 36 SER CA C 58.132 0.3 1 155 36 36 SER CB C 63.247 0.3 1 156 36 36 SER N N 118.835 0.3 1 157 37 37 PRO CA C 63.308 0.3 1 158 37 37 PRO CB C 31.885 0.3 1 159 37 37 PRO CG C 27.315 0.3 1 160 38 38 LEU H H 8.030 0.020 1 161 38 38 LEU CA C 55.270 0.3 1 162 38 38 LEU CB C 41.507 0.3 1 163 38 38 LEU CG C 26.951 0.3 1 164 38 38 LEU CD1 C 24.222 0.3 1 165 38 38 LEU CD2 C 24.222 0.3 1 166 38 38 LEU N N 120.804 0.3 1 167 39 39 GLN H H 8.002 0.020 1 168 39 39 GLN CA C 55.818 0.3 1 169 39 39 GLN CB C 29.266 0.3 1 170 39 39 GLN CG C 33.136 0.3 1 171 39 39 GLN N N 120.206 0.3 1 172 40 40 ASP H H 8.132 0.020 1 173 40 40 ASP CA C 54.061 0.3 1 174 40 40 ASP CB C 40.837 0.3 1 175 40 40 ASP N N 121.408 0.3 1 176 41 41 LEU H H 8.071 0.020 1 177 41 41 LEU CA C 55.174 0.3 1 178 41 41 LEU CB C 41.359 0.3 1 179 41 41 LEU CD1 C 24.690 0.3 1 180 41 41 LEU CD2 C 24.690 0.3 1 181 41 41 LEU N N 122.955 0.3 1 182 42 42 ARG H H 8.175 0.020 1 183 42 42 ARG CA C 56.305 0.3 1 184 42 42 ARG CB C 30.064 0.3 1 185 42 42 ARG CG C 26.526 0.3 1 186 42 42 ARG CD C 42.839 0.3 1 187 42 42 ARG N N 120.903 0.3 1 188 43 43 GLY H H 8.235 0.020 1 189 43 43 GLY CA C 45.039 0.3 1 190 43 43 GLY N N 109.288 0.3 1 191 44 44 GLY H H 8.178 0.020 1 192 44 44 GLY CA C 45.013 0.3 1 193 44 44 GLY N N 108.620 0.3 1 194 45 45 ASN H H 8.243 0.020 1 195 45 45 ASN CA C 53.113 0.3 1 196 45 45 ASN CB C 38.462 0.3 1 197 45 45 ASN N N 118.213 0.3 1 198 46 46 GLU H H 8.405 0.020 1 199 46 46 GLU CA C 56.670 0.3 1 200 46 46 GLU CB C 29.571 0.3 1 201 46 46 GLU CG C 36.168 0.3 1 202 46 46 GLU N N 120.939 0.3 1 203 47 47 THR H H 8.103 0.020 1 204 47 47 THR CA C 61.908 0.3 1 205 47 47 THR CB C 69.642 0.3 1 206 47 47 THR CG2 C 21.447 0.3 1 207 47 47 THR N N 115.604 0.3 1 208 48 48 VAL H H 8.069 0.020 1 209 48 48 VAL CA C 62.649 0.3 1 210 48 48 VAL CB C 32.217 0.3 1 211 48 48 VAL CG1 C 20.708 0.3 1 212 48 48 VAL CG2 C 20.708 0.3 1 213 48 48 VAL N N 123.179 0.3 1 214 49 49 GLN H H 8.313 0.020 1 215 49 49 GLN CA C 55.804 0.3 1 216 49 49 GLN CB C 29.036 0.3 1 217 49 49 GLN CG C 33.180 0.3 1 218 49 49 GLN N N 123.692 0.3 1 219 50 50 GLU H H 8.309 0.020 1 220 50 50 GLU CA C 56.964 0.3 1 221 50 50 GLU CB C 29.753 0.3 1 222 50 50 GLU CG C 36.229 0.3 1 223 50 50 GLU N N 122.592 0.3 1 224 51 51 SER H H 8.269 0.020 1 225 51 51 SER CA C 58.863 0.3 1 226 51 51 SER CB C 63.308 0.3 1 227 51 51 SER N N 116.760 0.3 1 228 52 52 ASN H H 8.346 0.020 1 229 52 52 ASN CA C 53.952 0.3 1 230 52 52 ASN CB C 38.340 0.3 1 231 52 52 ASN N N 120.907 0.3 1 232 53 53 ALA H H 7.959 0.020 1 233 53 53 ALA CA C 53.515 0.3 1 234 53 53 ALA CB C 18.461 0.3 1 235 53 53 ALA N N 123.191 0.3 1 236 54 54 LEU H H 7.833 0.020 1 237 54 54 LEU CA C 55.392 0.3 1 238 54 54 LEU CB C 41.446 0.3 1 239 54 54 LEU CG C 26.708 0.3 1 240 54 54 LEU CD1 C 24.222 0.3 1 241 54 54 LEU CD2 C 23.555 0.3 1 242 54 54 LEU N N 119.285 0.3 1 243 55 55 ARG H H 7.847 0.020 1 244 55 55 ARG CA C 56.305 0.3 1 245 55 55 ARG CB C 30.058 0.3 1 246 55 55 ARG CG C 26.708 0.3 1 247 55 55 ARG CD C 43.263 0.3 1 248 55 55 ARG N N 120.091 0.3 1 249 56 56 ASN H H 8.068 0.020 1 250 56 56 ASN CA C 53.016 0.3 1 251 56 56 ASN CB C 38.462 0.3 1 252 56 56 ASN N N 118.337 0.3 1 253 57 57 LYS H H 7.962 0.020 1 254 57 57 LYS CA C 56.584 0.3 1 255 57 57 LYS CB C 32.407 0.3 1 256 57 57 LYS CG C 24.691 0.3 1 257 57 57 LYS CD C 29.274 0.3 1 258 57 57 LYS N N 121.472 0.3 1 259 58 58 LYS H H 8.129 0.020 1 260 58 58 LYS CA C 56.337 0.3 1 261 58 58 LYS CB C 32.407 0.3 1 262 58 58 LYS N N 121.579 0.3 1 263 59 59 ASN H H 8.220 0.020 1 264 59 59 ASN CA C 52.983 0.3 1 265 59 59 ASN CB C 38.448 0.3 1 266 59 59 ASN N N 119.166 0.3 1 267 60 60 SEP H H 8.928 0.020 1 268 60 60 SEP CA C 58.045 0.3 1 269 60 60 SEP CB C 65.597 0.3 1 270 60 60 SEP N N 118.906 0.3 1 271 61 61 ARG H H 8.117 0.020 1 272 61 61 ARG CA C 55.807 0.3 1 273 61 61 ARG CB C 30.423 0.3 1 274 61 61 ARG CG C 26.667 0.3 1 275 61 61 ARG CD C 42.876 0.3 1 276 61 61 ARG N N 122.667 0.3 1 277 62 62 ARG H H 8.194 0.020 1 278 62 62 ARG CA C 55.938 0.3 1 279 62 62 ARG CB C 30.545 0.3 1 280 62 62 ARG CG C 26.587 0.3 1 281 62 62 ARG CD C 42.839 0.3 1 282 62 62 ARG N N 123.526 0.3 1 283 63 63 VAL H H 8.232 0.020 1 284 63 63 VAL CA C 62.428 0.3 1 285 63 63 VAL CB C 32.433 0.3 1 286 63 63 VAL CG1 C 20.580 0.3 1 287 63 63 VAL CG2 C 20.580 0.3 1 288 63 63 VAL N N 123.147 0.3 1 289 64 64 SEP H H 8.626 0.020 1 290 64 64 SEP CA C 57.444 0.3 1 291 64 64 SEP CB C 65.440 0.3 1 292 64 64 SEP N N 120.179 0.3 1 293 65 65 PHE H H 8.207 0.020 1 294 65 65 PHE CA C 58.318 0.3 1 295 65 65 PHE CB C 39.314 0.3 1 296 65 65 PHE N N 123.036 0.3 1 297 66 66 ALA H H 8.042 0.020 1 298 66 66 ALA CA C 52.565 0.3 1 299 66 66 ALA CB C 18.766 0.3 1 300 66 66 ALA N N 125.025 0.3 1 301 67 67 ASP H H 7.971 0.020 1 302 67 67 ASP CA C 54.113 0.3 1 303 67 67 ASP CB C 40.776 0.3 1 304 67 67 ASP N N 119.199 0.3 1 305 68 68 THR H H 7.825 0.020 1 306 68 68 THR CA C 62.181 0.3 1 307 68 68 THR CB C 69.459 0.3 1 308 68 68 THR CG2 C 21.517 0.3 1 309 68 68 THR N N 113.949 0.3 1 310 69 69 ILE H H 7.880 0.020 1 311 69 69 ILE CA C 61.212 0.3 1 312 69 69 ILE CB C 38.010 0.3 1 313 69 69 ILE CG1 C 27.302 0.3 1 314 69 69 ILE CG2 C 17.469 0.3 1 315 69 69 ILE CD1 C 12.521 0.3 1 316 69 69 ILE N N 123.115 0.3 1 317 70 70 LYS H H 8.127 0.020 1 318 70 70 LYS CA C 55.914 0.3 1 319 70 70 LYS CB C 32.590 0.3 1 320 70 70 LYS CG C 24.428 0.3 1 321 70 70 LYS CD C 28.851 0.3 1 322 70 70 LYS N N 125.662 0.3 1 323 71 71 VAL H H 7.870 0.020 1 324 71 71 VAL CA C 61.969 0.3 1 325 71 71 VAL CB C 32.372 0.3 1 326 71 71 VAL CG1 C 20.402 0.3 1 327 71 71 VAL CG2 C 20.402 0.3 1 328 71 71 VAL N N 121.376 0.3 1 329 72 72 PHE H H 8.187 0.020 1 330 72 72 PHE CA C 57.641 0.3 1 331 72 72 PHE CB C 39.410 0.3 1 332 72 72 PHE N N 123.957 0.3 1 333 73 73 GLN H H 8.158 0.020 1 334 73 73 GLN CA C 55.331 0.3 1 335 73 73 GLN CB C 29.266 0.3 1 336 73 73 GLN CG C 33.379 0.3 1 337 73 73 GLN N N 122.283 0.3 1 338 74 74 THR H H 8.052 0.020 1 339 74 74 THR CA C 61.847 0.3 1 340 74 74 THR CB C 69.459 0.3 1 341 74 74 THR CG2 C 21.588 0.3 1 342 74 74 THR N N 115.762 0.3 1 343 75 75 GLU H H 8.362 0.020 1 344 75 75 GLU CA C 56.523 0.3 1 345 75 75 GLU CB C 29.789 0.3 1 346 75 75 GLU CG C 35.986 0.3 1 347 75 75 GLU N N 122.955 0.3 1 348 76 76 SER H H 8.196 0.020 1 349 76 76 SER CA C 58.619 0.3 1 350 76 76 SER CB C 63.247 0.3 1 351 76 76 SER N N 116.460 0.3 1 352 78 78 MET H H 7.964 0.020 1 353 78 78 MET CA C 55.331 0.3 1 354 78 78 MET CB C 32.311 0.3 1 355 78 78 MET N N 120.500 0.3 1 356 79 79 LYS H H 8.098 0.020 1 357 79 79 LYS CA C 56.157 0.3 1 358 79 79 LYS CB C 32.433 0.3 1 359 79 79 LYS CG C 24.404 0.3 1 360 79 79 LYS N N 122.731 0.3 1 361 80 80 ILE H H 8.017 0.020 1 362 80 80 ILE CA C 60.719 0.3 1 363 80 80 ILE CB C 38.279 0.3 1 364 80 80 ILE CG1 C 27.115 0.3 1 365 80 80 ILE CG2 C 17.031 0.3 1 366 80 80 ILE CD1 C 12.146 0.3 1 367 80 80 ILE N N 123.238 0.3 1 368 81 81 VAL H H 8.191 0.020 1 369 81 81 VAL CA C 61.943 0.3 1 370 81 81 VAL CB C 32.407 0.3 1 371 81 81 VAL CG1 C 20.476 0.3 1 372 81 81 VAL CG2 C 20.914 0.3 1 373 81 81 VAL N N 126.369 0.3 1 374 82 82 ARG H H 8.330 0.020 1 375 82 82 ARG CA C 55.427 0.3 1 376 82 82 ARG CB C 30.519 0.3 1 377 82 82 ARG CG C 26.830 0.3 1 378 82 82 ARG CD C 43.021 0.3 1 379 82 82 ARG N N 126.380 0.3 1 380 83 83 LYS H H 8.356 0.020 1 381 83 83 LYS CA C 56.097 0.3 1 382 83 83 LYS CB C 32.894 0.3 1 383 83 83 LYS CG C 24.056 0.3 1 384 83 83 LYS CD C 28.851 0.3 1 385 83 83 LYS N N 124.437 0.3 1 386 84 84 SER H H 7.859 0.020 1 387 84 84 SER CA C 59.846 0.3 1 388 84 84 SER CB C 64.222 0.3 1 389 84 84 SER N N 123.064 0.3 1 stop_ save_