data_17417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mutant C335A, K309C of the Nek2 kinase leucine zipper ; _BMRB_accession_number 17417 _BMRB_flat_file_name bmr17417.str _Entry_type original _Submission_date 2011-01-20 _Accession_date 2011-01-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'backbone assignment of the C335A, K309C mutant of the leucine zipper of Nek2 kinase' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 176 "13C chemical shifts" 88 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2011-07-01 update BMRB 'update entry citation' 2011-04-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'An undecided coiled coil: the leucine zipper of Nek2 kinase exhibits atypical conformational exchange dynamics.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21669869 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Croasdale Rebecca . . 2 Ivins Frank J. . 3 Muskett Fred . . 4 Daviter Tina . . 5 Scott David J. . 6 Hardy Tara . . 7 Smerdon Steven J. . 8 Fry Andrew M. . 9 Pfuhl Mark . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27537 _Page_last 27547 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LZ5 _Enzyme_commission_number 2.7.11.1 loop_ _Mol_system_component_name _Mol_label 'LZ5, chain 1' $LZ5C335AK309C 'LZ5, chain 2' $LZ5C335AK309C stop_ _System_molecular_weight 5438.1991 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'LZ5, chain 1' 1 'LZ5, chain 2' stop_ _Database_query_date . _Details 'symmetrical, dimeric coiled-coil' save_ ######################## # Monomeric polymers # ######################## save_LZ5C335AK309C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LZ5C335AK309C _Molecular_mass 5438.1991 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'serine threonine kinase' stop_ _Details 'natural symmetric coiled coil dimer crosslinked by disulfide bridge' ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GAMAVLSELKLCEIQLQERE RALKAREERLEQKEQELAVR ERLAED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 298 GLY 2 299 ALA 3 300 MET 4 301 ALA 5 302 VAL 6 303 LEU 7 304 SER 8 305 GLU 9 306 LEU 10 307 LYS 11 308 LEU 12 309 CYS 13 310 GLU 14 311 ILE 15 312 GLN 16 313 LEU 17 314 GLN 18 315 GLU 19 316 ARG 20 317 GLU 21 318 ARG 22 319 ALA 23 320 LEU 24 321 LYS 25 322 ALA 26 323 ARG 27 324 GLU 28 325 GLU 29 326 ARG 30 327 LEU 31 328 GLU 32 329 GLN 33 330 LYS 34 331 GLU 35 332 GLN 36 333 GLU 37 334 LEU 38 335 ALA 39 336 VAL 40 337 ARG 41 338 GLU 42 339 ARG 43 340 LEU 44 341 ALA 45 342 GLU 46 343 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP NEK2_HUMAN Nek2 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic $LZ5C335AK309C Human 9606 Eukaryota Metazoa Homo sapiens n.a. n.a. NEK2_HUMAN stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $LZ5C335AK309C 'recombinant technology' . Escherichia coli BL21 'BL21 STAR' pETM-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'To ensure formation of the disulfide bond a non reducing buffer was used. Furthermore, air was bubbled through the sample at a volume of 10mL, pH 8.0 at a rate of 20-30 bubbles per minute for 30mins.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LZ5C335AK309C 0.8 mM [U-15N] H2O 55 M 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'To ensure formation of the disulfide bond a non reducing buffer was used. Furthermore, air was bubbled through the sample at a volume of 10mL, pH 8.0 at a rate of 20-30 bubbles per minute for 30mins.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LZ5C335AK309C 0.8 mM '[U-13C; U-15N]' H2O 55 M 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'calculate backbone torsion angles from chemical shifts' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' 'Karlsruhe, Germany' http://www.bruker-biospin.com/ stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 1 mM pH 7.2 0.03 pH pressure 1 . atm temperature 298 0.2 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 1 mM pH 6.0 0.03 pH pressure 1 . atm temperature 298 0.2 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_1 $citation_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_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCACB' '3D HBHA(CO)NH' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'LZ5, chain 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 1 299 2 ALA HA H 4.286 0.005 1 2 299 2 ALA HB H 1.342 0.005 1 3 299 2 ALA CA C 52.683 0.05 1 4 299 2 ALA CB C 19.326 0.05 1 5 300 3 MET H H 8.391 0.002 1 6 300 3 MET HA H 4.365 0.005 1 7 300 3 MET HB2 H 2.019 0.005 1 8 300 3 MET HB3 H 2.019 0.005 1 9 300 3 MET CA C 55.526 0.012 1 10 300 3 MET CB C 32.956 0.036 1 11 300 3 MET N N 119.678 0.053 1 12 301 4 ALA H H 8.266 0.007 1 13 301 4 ALA HA H 4.283 0.008 1 14 301 4 ALA HB H 1.322 0.01 1 15 301 4 ALA CA C 52.550 0.045 1 16 301 4 ALA CB C 19.104 0.066 1 17 301 4 ALA N N 125.867 0.056 1 18 302 5 VAL H H 8.047 0.007 1 19 302 5 VAL HA H 4.018 0.002 1 20 302 5 VAL HB H 2.022 0.007 1 21 302 5 VAL CA C 62.565 0.031 1 22 302 5 VAL CB C 32.585 0.038 1 23 302 5 VAL N N 119.684 0.043 1 24 303 6 LEU H H 8.229 0.006 1 25 303 6 LEU HA H 4.300 0.006 1 26 303 6 LEU HB2 H 1.622 0.001 1 27 303 6 LEU HB3 H 1.519 0.002 1 28 303 6 LEU CA C 55.476 0.037 1 29 303 6 LEU CB C 42.315 0.022 1 30 303 6 LEU N N 125.414 0.045 1 31 304 7 SER H H 8.124 0.007 1 32 304 7 SER HA H 4.282 0.02 1 33 304 7 SER HB2 H 3.972 0.01 1 34 304 7 SER HB3 H 3.833 0.003 1 35 304 7 SER CA C 58.810 0.077 1 36 304 7 SER CB C 63.751 0.083 1 37 304 7 SER N N 116.299 0.033 1 38 305 8 GLU H H 8.476 0.01 1 39 305 8 GLU HA H 4.130 0.01 1 40 305 8 GLU HB2 H 2.004 0.004 1 41 305 8 GLU HB3 H 2.004 0.004 1 42 305 8 GLU CA C 58.217 0.025 1 43 305 8 GLU CB C 29.848 0.045 1 44 305 8 GLU N N 122.426 0.046 1 45 306 9 LEU H H 8.095 0.005 1 46 306 9 LEU HA H 4.152 0.013 1 47 306 9 LEU HB2 H 1.593 0.001 1 48 306 9 LEU HB3 H 1.593 0.001 1 49 306 9 LEU CA C 56.647 0.03 1 50 306 9 LEU CB C 41.975 0.015 1 51 306 9 LEU N N 121.343 0.036 1 52 307 10 LYS H H 8.066 0.008 1 53 307 10 LYS HA H 4.047 0.008 1 54 307 10 LYS HB2 H 1.839 0.002 1 55 307 10 LYS HB3 H 1.839 0.002 1 56 307 10 LYS CA C 57.412 0.05 1 57 307 10 LYS CB C 32.702 0.05 1 58 307 10 LYS N N 120.525 0.028 1 59 308 11 LEU H H 8.130 0.001 1 60 308 11 LEU HA H 4.115 0.001 1 61 308 11 LEU HB2 H 1.586 0.005 1 62 308 11 LEU HB3 H 1.741 0.005 1 63 308 11 LEU CA C 57.455 0.05 1 64 308 11 LEU CB C 41.769 0.05 1 65 308 11 LEU N N 120.113 0.021 1 66 309 12 CYS H H 8.222 0.007 1 67 309 12 CYS HA H 4.357 0.001 1 68 309 12 CYS HB2 H 3.182 0.003 1 69 309 12 CYS HB3 H 3.182 0.003 1 70 309 12 CYS CA C 57.826 0.005 1 71 309 12 CYS CB C 39.586 0.007 1 72 309 12 CYS N N 117.380 0.026 1 73 310 13 GLU H H 8.229 0.006 1 74 310 13 GLU HA H 3.950 0.018 1 75 310 13 GLU HB2 H 1.938 0.005 1 76 310 13 GLU HB3 H 1.938 0.005 1 77 310 13 GLU CA C 59.395 0.05 1 78 310 13 GLU CB C 29.749 0.05 1 79 310 13 GLU N N 120.561 0.063 1 80 312 15 GLN HA H 4.263 0.006 1 81 312 15 GLN HB2 H 2.048 0.005 1 82 312 15 GLN HB3 H 1.912 0.005 1 83 312 15 GLN HE21 H 7.386 0.001 1 84 312 15 GLN HE22 H 6.806 0.005 1 85 312 15 GLN CA C 56.785 0.05 1 86 312 15 GLN CB C 30.122 0.05 1 87 312 15 GLN NE2 N 111.266 0.011 1 88 313 16 LEU H H 8.320 0.005 1 89 313 16 LEU HA H 4.258 0.023 1 90 313 16 LEU HB2 H 1.563 0.01 1 91 313 16 LEU HB3 H 1.563 0.01 1 92 313 16 LEU CA C 55.695 0.006 1 93 313 16 LEU CB C 42.277 0.011 1 94 313 16 LEU N N 123.240 0.045 1 95 314 17 GLN H H 8.389 0.007 1 96 314 17 GLN HA H 4.074 0.004 1 97 314 17 GLN HB2 H 2.243 0.005 1 98 314 17 GLN HB3 H 2.243 0.005 1 99 314 17 GLN HE21 H 7.585 0.002 1 100 314 17 GLN HE22 H 6.799 0.005 1 101 314 17 GLN CA C 59.501 0.05 1 102 314 17 GLN CB C 28.445 0.05 1 103 314 17 GLN N N 121.972 0.02 1 104 314 17 GLN NE2 N 111.535 0.031 1 105 315 18 GLU H H 8.357 0.005 1 106 315 18 GLU HA H 4.056 0.016 1 107 315 18 GLU HB2 H 2.085 0.007 1 108 315 18 GLU HB3 H 2.085 0.007 1 109 315 18 GLU CA C 59.417 0.032 1 110 315 18 GLU CB C 29.006 0.028 1 111 315 18 GLU N N 119.631 0.022 1 112 316 19 ARG H H 7.964 0.007 1 113 316 19 ARG HA H 4.101 0.002 1 114 316 19 ARG HB2 H 1.902 0.002 1 115 316 19 ARG HB3 H 1.902 0.002 1 116 316 19 ARG CA C 59.006 0.009 1 117 316 19 ARG CB C 30.731 0.016 1 118 316 19 ARG N N 121.098 0.035 1 119 317 20 GLU H H 8.540 0.008 1 120 317 20 GLU HA H 3.885 0.005 1 121 317 20 GLU HB2 H 2.117 0.012 1 122 317 20 GLU HB3 H 2.117 0.012 1 123 317 20 GLU CA C 60.017 0.023 1 124 317 20 GLU CB C 29.280 0.049 1 125 317 20 GLU N N 120.607 0.04 1 126 318 21 ARG H H 8.185 0.007 1 127 318 21 ARG HA H 3.983 0.01 1 128 318 21 ARG HB2 H 1.912 0.001 1 129 318 21 ARG HB3 H 1.912 0.001 1 130 318 21 ARG CA C 59.688 0.001 1 131 318 21 ARG CB C 30.053 0.045 1 132 318 21 ARG N N 119.763 0.029 1 133 319 22 ALA H H 7.869 0.01 1 134 319 22 ALA HA H 4.163 0.007 1 135 319 22 ALA HB H 1.491 0.006 1 136 319 22 ALA CA C 54.842 0.018 1 137 319 22 ALA CB C 18.034 0.117 1 138 319 22 ALA N N 122.351 0.043 1 139 320 23 LEU H H 7.911 0.014 1 140 320 23 LEU HA H 4.017 0.01 1 141 320 23 LEU HB2 H 1.815 0.005 1 142 320 23 LEU HB3 H 1.579 0.008 1 143 320 23 LEU CA C 57.900 0.028 1 144 320 23 LEU CB C 41.597 0.021 1 145 320 23 LEU N N 120.496 0.026 1 146 321 24 LYS H H 8.251 0.005 1 147 321 24 LYS HA H 4.177 0.008 1 148 321 24 LYS HB2 H 1.889 0.02 1 149 321 24 LYS HB3 H 1.919 0.01 1 150 321 24 LYS CA C 58.789 0.016 1 151 321 24 LYS CB C 31.984 0.044 1 152 321 24 LYS N N 120.524 0.039 1 153 322 25 ALA H H 7.714 0.012 1 154 322 25 ALA HA H 4.188 0.018 1 155 322 25 ALA HB H 1.468 0.004 1 156 322 25 ALA CA C 54.947 0.013 1 157 322 25 ALA CB C 17.827 0.007 1 158 322 25 ALA N N 120.120 0.069 1 159 323 26 ARG H H 7.683 0.013 1 160 323 26 ARG HA H 4.013 0.004 1 161 323 26 ARG HB2 H 2.089 0.01 1 162 323 26 ARG HB3 H 1.937 0.01 1 163 323 26 ARG CA C 59.340 0.029 1 164 323 26 ARG CB C 31.716 0.074 1 165 323 26 ARG N N 119.380 0.038 1 166 324 27 GLU H H 8.739 0.007 1 167 324 27 GLU HA H 3.850 0.006 1 168 324 27 GLU HB2 H 2.038 0.001 1 169 324 27 GLU HB3 H 2.038 0.001 1 170 324 27 GLU CA C 59.827 0.002 1 171 324 27 GLU CB C 29.623 0.016 1 172 324 27 GLU N N 122.333 0.044 1 173 325 28 GLU H H 8.428 0.008 1 174 325 28 GLU HA H 4.044 0.002 1 175 325 28 GLU HB2 H 2.167 0.005 1 176 325 28 GLU HB3 H 2.011 0.01 1 177 325 28 GLU CA C 59.391 0.026 1 178 325 28 GLU CB C 29.525 0.036 1 179 325 28 GLU N N 119.944 0.037 1 180 326 29 ARG H H 7.800 0.007 1 181 326 29 ARG HA H 4.101 0.003 1 182 326 29 ARG HB2 H 1.917 0.001 1 183 326 29 ARG HB3 H 1.917 0.001 1 184 326 29 ARG CA C 58.954 0.034 1 185 326 29 ARG CB C 29.959 0.03 1 186 326 29 ARG N N 119.706 0.032 1 187 327 30 LEU H H 7.892 0.011 1 188 327 30 LEU HA H 4.045 0.002 1 189 327 30 LEU HB2 H 1.834 0.007 1 190 327 30 LEU HB3 H 1.834 0.007 1 191 327 30 LEU CA C 57.873 0.014 1 192 327 30 LEU CB C 41.537 0.017 1 193 327 30 LEU N N 121.057 0.048 1 194 328 31 GLU H H 8.111 0.008 1 195 328 31 GLU HA H 4.082 0.008 1 196 328 31 GLU HB2 H 2.104 0.004 1 197 328 31 GLU HB3 H 2.104 0.004 1 198 328 31 GLU CA C 59.331 0.015 1 199 328 31 GLU CB C 29.377 0.03 1 200 328 31 GLU N N 119.378 0.035 1 201 329 32 GLN H H 7.741 0.016 1 202 329 32 GLN HA H 4.023 0.012 1 203 329 32 GLN HB2 H 2.161 0.005 1 204 329 32 GLN HB3 H 2.161 0.005 1 205 329 32 GLN HE21 H 7.591 0.002 1 206 329 32 GLN HE22 H 6.743 0.005 1 207 329 32 GLN CA C 58.814 0.03 1 208 329 32 GLN CB C 28.144 0.062 1 209 329 32 GLN N N 118.445 0.042 1 210 329 32 GLN NE2 N 112.000 0.025 1 211 330 33 LYS H H 8.113 0.015 1 212 330 33 LYS HA H 4.044 0.001 1 213 330 33 LYS HB2 H 1.933 0.01 1 214 330 33 LYS HB3 H 1.933 0.01 1 215 330 33 LYS CA C 58.794 0.005 1 216 330 33 LYS CB C 32.044 0.038 1 217 330 33 LYS N N 120.820 0.097 1 218 331 34 GLU H H 8.789 0.01 1 219 331 34 GLU HA H 3.848 0.008 1 220 331 34 GLU HB2 H 2.012 0.006 1 221 331 34 GLU HB3 H 2.178 0.009 1 222 331 34 GLU CA C 59.787 0.05 1 223 331 34 GLU CB C 29.678 0.05 1 224 331 34 GLU N N 120.170 0.056 1 225 332 35 GLN H H 7.897 0.009 1 226 332 35 GLN HA H 4.079 0.008 1 227 332 35 GLN HB2 H 2.191 0.006 1 228 332 35 GLN HB3 H 2.191 0.006 1 229 332 35 GLN HE21 H 7.467 0.001 1 230 332 35 GLN HE22 H 6.758 0.005 1 231 332 35 GLN CA C 58.523 0.045 1 232 332 35 GLN CB C 28.138 0.044 1 233 332 35 GLN N N 119.064 0.09 1 234 332 35 GLN NE2 N 111.791 0.017 1 235 333 36 GLU H H 8.005 0.009 1 236 333 36 GLU HA H 4.012 0.007 1 237 333 36 GLU HB2 H 2.108 0.005 1 238 333 36 GLU HB3 H 2.108 0.005 1 239 333 36 GLU CA C 58.934 0.069 1 240 333 36 GLU CB C 29.666 0.028 1 241 333 36 GLU N N 120.222 0.046 1 242 334 37 LEU H H 8.067 0.012 1 243 334 37 LEU HA H 4.071 0.002 1 244 334 37 LEU HB2 H 1.730 0.005 1 245 334 37 LEU HB3 H 1.578 0.002 1 246 334 37 LEU CA C 57.126 0.016 1 247 334 37 LEU CB C 41.585 0.042 1 248 334 37 LEU N N 120.029 0.034 1 249 335 38 ALA H H 7.815 0.014 1 250 335 38 ALA HA H 4.170 0.007 1 251 335 38 ALA HB H 1.452 0.001 1 252 335 38 ALA HB H 1.452 0.001 1 253 335 38 ALA HB H 1.452 0.001 1 254 335 38 ALA CA C 54.415 0.043 1 255 335 38 ALA CB C 18.119 0.096 1 256 335 38 ALA N N 121.560 0.056 1 257 336 39 VAL H H 7.579 0.016 1 258 336 39 VAL HA H 3.794 0.011 1 259 336 39 VAL HB H 2.160 0.01 1 260 336 39 VAL CA C 64.779 0.019 1 261 336 39 VAL CB C 31.984 0.05 1 262 336 39 VAL N N 116.943 0.022 1 263 337 40 ARG H H 7.729 0.019 1 264 337 40 ARG HA H 4.072 0.004 1 265 337 40 ARG HB2 H 1.888 0.01 1 266 337 40 ARG HB3 H 1.888 0.01 1 267 337 40 ARG CA C 57.982 0.001 1 268 337 40 ARG CB C 30.800 0.003 1 269 337 40 ARG N N 120.860 0.109 1 270 338 41 GLU H H 8.285 0.01 1 271 338 41 GLU HA H 4.043 0.018 1 272 338 41 GLU HB2 H 2.009 0.001 1 273 338 41 GLU HB3 H 2.148 0.01 1 274 338 41 GLU CA C 57.759 0.02 1 275 338 41 GLU CB C 30.157 0.004 1 276 338 41 GLU N N 119.643 0.063 1 277 339 42 ARG H H 7.806 0.015 1 278 339 42 ARG HA H 4.228 0.008 1 279 339 42 ARG HB2 H 1.853 0.004 1 280 339 42 ARG HB3 H 1.853 0.004 1 281 339 42 ARG CA C 56.883 0.036 1 282 339 42 ARG CB C 30.438 0.039 1 283 339 42 ARG N N 120.026 0.082 1 284 340 43 LEU H H 8.031 0.015 1 285 340 43 LEU HA H 4.212 0.011 1 286 340 43 LEU HB2 H 1.670 0.003 1 287 340 43 LEU HB3 H 1.544 0.005 1 288 340 43 LEU CA C 55.561 0.025 1 289 340 43 LEU CB C 42.150 0.011 1 290 340 43 LEU N N 122.045 0.126 1 291 341 44 ALA H H 7.920 0.019 1 292 341 44 ALA HA H 4.293 0.01 1 293 341 44 ALA HB H 1.368 0.001 1 294 341 44 ALA CA C 52.430 0.004 1 295 341 44 ALA CB C 19.246 0.006 1 296 341 44 ALA N N 123.392 0.101 1 297 342 45 GLU H H 8.065 0.015 1 298 342 45 GLU HA H 4.252 0.007 1 299 342 45 GLU HB2 H 2.060 0.005 1 300 342 45 GLU HB3 H 1.880 0.005 1 301 342 45 GLU CA C 56.383 0.05 1 302 342 45 GLU CB C 30.675 0.011 1 303 342 45 GLU N N 120.079 0.041 1 304 343 46 ASP H H 7.870 0.009 1 305 343 46 ASP HA H 4.278 0.005 1 306 343 46 ASP HB2 H 2.514 0.005 1 307 343 46 ASP HB3 H 2.514 0.005 1 308 343 46 ASP CA C 55.970 0.038 1 309 343 46 ASP CB C 42.234 0.016 1 310 343 46 ASP N N 126.698 0.076 1 stop_ save_