data_27605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynamics of the leucine zipper of Nek2 kinase ; _BMRB_accession_number 27605 _BMRB_flat_file_name bmr27605.str _Entry_type original _Submission_date 2018-09-12 _Accession_date 2018-09-12 _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 Pfuhl Mark . . 2 Gutmans Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 430 "13C chemical shifts" 224 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-15 update BMRB 'update entry citation' 2019-01-17 original author 'original release' stop_ _Original_release_date 2018-09-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Controlling the dynamics of the Nek2 leucine zipper by engineering of "kinetic" disulphide bonds. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30707691 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gutmans Daniel S. . 2 Whittaker 'Sara B-M' B. . 3 Asiani Karishma . . 4 Atkinson 'R Andrew' A. . 5 Oregioni Alain . . 6 Pfuhl Mark . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0210352 _Page_last e0210352 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nek2 kinase dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomer 1 conformer A' $LZ2 'monomer 2 conformer A' $LZ2 'monomer 1 conformer B' $LZ2 'monomer 2 conformer B' $LZ2 stop_ _System_molecular_weight 11400 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'monomer 1 conformer A' 1 'monomer 2 conformer A' 2 'monomer 1 conformer B' 2 'monomer 2 conformer B' stop_ loop_ _Biological_function 'dimerisation of Nek2 kinase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LZ2 _Molecular_mass 5700 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'protein kinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GAMASSPVLSELKLKEIQLQ ERERALKAREERLEQKEQEL AVRERLACD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 295 GLY 2 296 ALA 3 297 MET 4 298 ALA 5 299 SER 6 300 SER 7 301 PRO 8 302 VAL 9 303 LEU 10 304 SER 11 305 GLU 12 306 LEU 13 307 LYS 14 308 LEU 15 309 LYS 16 310 GLU 17 311 ILE 18 312 GLN 19 313 LEU 20 314 GLN 21 315 GLU 22 316 ARG 23 317 GLU 24 318 ARG 25 319 ALA 26 320 LEU 27 321 LYS 28 322 ALA 29 323 ARG 30 324 GLU 31 325 GLU 32 326 ARG 33 327 LEU 34 328 GLU 35 329 GLN 36 330 LYS 37 331 GLU 38 332 GLN 39 333 GLU 40 334 LEU 41 335 ALA 42 336 VAL 43 337 ARG 44 338 GLU 45 339 ARG 46 340 LEU 47 341 ALA 48 342 CYS 49 343 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 P51955 'NEK2, NIMA' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $LZ2 Human 9606 Eukaryota Metazoa Homo sapiens 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 _Vector_name $LZ2 'recombinant technology' . Escherichia coli BL21* pLEICS-07 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 $LZ2 1 mM '[U-98% 15N]' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LZ2 1 mM '[U-95% 13C; U-90% 15N]' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _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' 0.05 0.0005 M pH 7.2 0.1 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 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_conformer_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HNHB' 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 'monomer 1 conformer A' _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 1 295 1 GLY HA2 H 3.821 0.000 1 2 295 1 GLY HA3 H 3.821 0.000 1 3 295 1 GLY CA C 43.492 0.000 1 4 300 6 SER HA H 4.785 0.005 1 5 300 6 SER HB2 H 3.853 0.002 1 6 300 6 SER CA C 56.564 0.015 1 7 300 6 SER CB C 63.389 0.019 1 8 301 7 PRO HA H 4.483 0.005 1 9 301 7 PRO HB2 H 2.299 0.004 1 10 301 7 PRO HD2 H 3.844 0.003 1 11 301 7 PRO HD3 H 3.744 0.005 1 12 301 7 PRO C C 174.244 0.000 1 13 301 7 PRO CA C 63.567 0.058 1 14 301 7 PRO CB C 32.234 0.137 1 15 301 7 PRO CD C 50.930 0.021 1 16 302 8 VAL H H 8.194 0.002 1 17 302 8 VAL HA H 4.091 0.000 1 18 302 8 VAL HB H 2.087 0.000 1 19 302 8 VAL HG1 H 0.978 0.000 1 20 302 8 VAL HG2 H 0.978 0.000 1 21 302 8 VAL C C 173.970 0.000 1 22 302 8 VAL CA C 62.822 0.015 1 23 302 8 VAL CB C 32.453 0.006 1 24 302 8 VAL N N 121.184 0.064 1 25 303 9 LEU H H 8.277 0.003 1 26 303 9 LEU HA H 4.358 0.000 1 27 303 9 LEU C C 175.768 0.000 1 28 303 9 LEU CA C 55.832 0.000 1 29 303 9 LEU CB C 42.671 0.000 1 30 303 9 LEU N N 126.630 0.046 1 31 304 10 SER H H 8.427 0.006 1 32 304 10 SER HA H 4.152 0.006 1 33 304 10 SER HB2 H 3.994 0.003 1 34 304 10 SER HB3 H 3.930 0.004 1 35 304 10 SER C C 173.864 0.000 1 36 304 10 SER CA C 61.011 0.061 1 37 304 10 SER CB C 62.502 0.073 1 38 304 10 SER N N 114.778 0.076 1 39 305 11 GLU H H 7.698 0.007 1 40 305 11 GLU HA H 4.127 0.011 1 41 305 11 GLU C C 176.778 0.000 1 42 305 11 GLU CA C 59.377 0.001 1 43 305 11 GLU CB C 29.627 0.118 1 44 305 11 GLU N N 122.835 0.051 1 45 306 12 LEU H H 8.071 0.006 1 46 306 12 LEU HA H 4.091 0.004 1 47 306 12 LEU HB2 H 1.398 0.003 1 48 306 12 LEU HB3 H 1.398 0.003 1 49 306 12 LEU HD1 H 0.899 0.000 1 50 306 12 LEU HD2 H 0.899 0.000 1 51 306 12 LEU C C 176.661 0.000 1 52 306 12 LEU CA C 57.993 0.000 1 53 306 12 LEU N N 121.560 0.042 1 54 307 13 LYS H H 8.208 0.002 1 55 307 13 LYS HA H 4.164 0.005 1 56 307 13 LYS HB2 H 2.162 0.002 1 57 307 13 LYS HB3 H 1.929 0.003 1 58 307 13 LYS C C 176.521 0.000 1 59 307 13 LYS CA C 59.500 0.000 1 60 307 13 LYS CB C 31.949 0.000 1 61 307 13 LYS N N 120.600 0.090 1 62 308 14 LEU H H 7.673 0.005 1 63 308 14 LEU HA H 4.128 0.011 1 64 308 14 LEU HB2 H 1.682 0.011 1 65 308 14 LEU HB3 H 1.682 0.011 1 66 308 14 LEU HD1 H 0.916 0.005 1 67 308 14 LEU HD2 H 0.916 0.005 1 68 308 14 LEU C C 176.869 0.000 1 69 308 14 LEU CA C 58.164 0.000 1 70 308 14 LEU CB C 40.872 0.000 1 71 308 14 LEU N N 119.838 0.036 1 72 309 15 LYS H H 7.962 0.004 1 73 309 15 LYS HA H 4.155 0.009 1 74 309 15 LYS HB2 H 2.034 0.021 1 75 309 15 LYS HB3 H 2.034 0.021 1 76 309 15 LYS C C 175.655 0.000 1 77 309 15 LYS CA C 58.849 0.045 1 78 309 15 LYS CB C 31.403 0.016 1 79 309 15 LYS N N 121.068 0.031 1 80 310 16 GLU H H 8.254 0.002 1 81 310 16 GLU HA H 3.820 0.001 1 82 310 16 GLU HB2 H 2.010 0.000 1 83 310 16 GLU HB3 H 2.010 0.000 1 84 310 16 GLU HG2 H 2.279 0.000 1 85 310 16 GLU C C 175.906 0.000 1 86 310 16 GLU CA C 60.711 0.061 1 87 310 16 GLU CB C 29.808 0.040 1 88 310 16 GLU N N 120.648 0.033 1 89 311 17 ILE H H 7.864 0.005 1 90 311 17 ILE HA H 3.825 0.004 1 91 311 17 ILE HB H 2.014 0.008 1 92 311 17 ILE HG12 H 1.252 0.002 1 93 311 17 ILE HG13 H 1.252 0.002 1 94 311 17 ILE HG2 H 0.978 0.006 1 95 311 17 ILE HD1 H 0.893 0.006 1 96 311 17 ILE C C 175.952 0.000 1 97 311 17 ILE CA C 64.912 0.000 1 98 311 17 ILE CB C 38.372 0.068 1 99 311 17 ILE CG1 C 29.342 0.000 1 100 311 17 ILE CG2 C 17.322 0.013 1 101 311 17 ILE CD1 C 13.410 0.030 1 102 311 17 ILE N N 120.544 0.034 1 103 312 18 GLN H H 8.132 0.008 1 104 312 18 GLN HA H 4.137 0.007 1 105 312 18 GLN HB2 H 2.184 0.010 1 106 312 18 GLN HB3 H 2.184 0.010 1 107 312 18 GLN HG2 H 2.639 0.005 1 108 312 18 GLN HG3 H 2.354 0.001 1 109 312 18 GLN HE21 H 7.499 0.001 1 110 312 18 GLN HE22 H 6.878 0.001 1 111 312 18 GLN C C 177.391 0.000 1 112 312 18 GLN CA C 59.291 0.117 1 113 312 18 GLN CB C 28.311 0.085 1 114 312 18 GLN CD C 177.618 0.000 1 115 312 18 GLN N N 121.046 0.041 1 116 312 18 GLN NE2 N 111.866 0.164 1 117 313 19 LEU H H 8.588 0.003 1 118 313 19 LEU HA H 4.057 0.001 1 119 313 19 LEU HB2 H 1.349 0.002 1 120 313 19 LEU HB3 H 1.349 0.002 1 121 313 19 LEU HD1 H 0.872 0.006 1 122 313 19 LEU HD2 H 0.915 0.048 1 123 313 19 LEU C C 176.404 0.000 1 124 313 19 LEU CA C 58.225 0.000 1 125 313 19 LEU CB C 40.974 0.000 1 126 313 19 LEU N N 120.805 0.048 1 127 314 20 GLN H H 8.313 0.002 1 128 314 20 GLN HA H 4.170 0.013 1 129 314 20 GLN HB2 H 2.192 0.002 1 130 314 20 GLN HB3 H 2.192 0.002 1 131 314 20 GLN HG2 H 2.630 0.011 1 132 314 20 GLN HG3 H 2.420 0.005 1 133 314 20 GLN HE21 H 7.622 0.004 1 134 314 20 GLN HE22 H 6.834 0.002 1 135 314 20 GLN C C 176.843 0.000 1 136 314 20 GLN CA C 59.452 0.069 1 137 314 20 GLN CB C 28.449 0.014 1 138 314 20 GLN CG C 34.172 0.000 1 139 314 20 GLN CD C 177.512 0.000 1 140 314 20 GLN N N 121.293 0.018 1 141 314 20 GLN NE2 N 111.879 0.165 1 142 315 21 GLU H H 8.172 0.002 1 143 315 21 GLU HA H 4.086 0.005 1 144 315 21 GLU HB2 H 2.241 0.011 1 145 315 21 GLU HB3 H 2.121 0.003 1 146 315 21 GLU HG2 H 2.408 0.000 1 147 315 21 GLU HG3 H 2.408 0.000 1 148 315 21 GLU C C 176.840 0.000 1 149 315 21 GLU CA C 59.568 0.000 1 150 315 21 GLU CB C 29.185 0.070 1 151 315 21 GLU N N 120.908 0.028 1 152 316 22 ARG H H 8.246 0.005 1 153 316 22 ARG HA H 4.198 0.022 1 154 316 22 ARG HB2 H 2.031 0.011 1 155 316 22 ARG HB3 H 2.031 0.011 1 156 316 22 ARG C C 176.379 0.000 1 157 316 22 ARG CA C 59.491 0.000 1 158 316 22 ARG CB C 31.163 0.000 1 159 316 22 ARG N N 122.489 0.044 1 160 317 23 GLU H H 8.571 0.004 1 161 317 23 GLU HA H 3.877 0.009 1 162 317 23 GLU HB2 H 2.262 0.007 1 163 317 23 GLU HB3 H 2.262 0.007 1 164 317 23 GLU C C 175.475 0.000 1 165 317 23 GLU CA C 60.475 0.000 1 166 317 23 GLU CB C 29.611 0.000 1 167 317 23 GLU N N 121.785 0.053 1 168 318 24 ARG H H 8.097 0.003 1 169 318 24 ARG HA H 4.064 0.001 1 170 318 24 ARG HB2 H 1.988 0.011 1 171 318 24 ARG HB3 H 1.988 0.011 1 172 318 24 ARG C C 176.869 0.000 1 173 318 24 ARG CA C 60.023 0.063 1 174 318 24 ARG N N 120.432 0.046 1 175 319 25 ALA H H 8.078 0.003 1 176 319 25 ALA HA H 4.231 0.001 1 177 319 25 ALA HB H 1.567 0.005 1 178 319 25 ALA C C 178.342 0.000 1 179 319 25 ALA CA C 55.135 0.069 1 180 319 25 ALA CB C 18.179 0.018 1 181 319 25 ALA N N 123.376 0.041 1 182 320 26 LEU H H 8.181 0.004 1 183 320 26 LEU HA H 4.070 0.005 1 184 320 26 LEU HB2 H 1.583 0.005 1 185 320 26 LEU HB3 H 1.583 0.005 1 186 320 26 LEU HD1 H 0.939 0.006 1 187 320 26 LEU HD2 H 0.939 0.006 1 188 320 26 LEU C C 175.980 0.000 1 189 320 26 LEU CA C 58.144 0.038 1 190 320 26 LEU N N 121.453 0.026 1 191 321 27 LYS H H 8.335 0.002 1 192 321 27 LYS HA H 4.231 0.013 1 193 321 27 LYS HB2 H 1.942 0.010 1 194 321 27 LYS HB3 H 1.942 0.010 1 195 321 27 LYS C C 176.146 0.000 1 196 321 27 LYS CA C 59.370 0.000 1 197 321 27 LYS CB C 32.147 0.000 1 198 321 27 LYS N N 121.539 0.025 1 199 322 28 ALA H H 7.675 0.003 1 200 322 28 ALA HA H 4.261 0.006 1 201 322 28 ALA HB H 1.545 0.004 1 202 322 28 ALA C C 178.285 0.000 1 203 322 28 ALA CA C 55.220 0.002 1 204 322 28 ALA CB C 17.907 0.031 1 205 322 28 ALA N N 121.001 0.035 1 206 323 29 ARG H H 7.825 0.005 1 207 323 29 ARG HA H 4.077 0.010 1 208 323 29 ARG HB2 H 2.012 0.010 1 209 323 29 ARG HB3 H 2.012 0.010 1 210 323 29 ARG C C 176.882 0.000 1 211 323 29 ARG CA C 59.624 0.000 1 212 323 29 ARG CB C 31.952 0.000 1 213 323 29 ARG N N 120.393 0.036 1 214 324 30 GLU H H 8.843 0.002 1 215 324 30 GLU HA H 3.883 0.009 1 216 324 30 GLU HB2 H 2.163 0.002 1 217 324 30 GLU HB3 H 2.163 0.002 1 218 324 30 GLU HG2 H 2.417 0.001 1 219 324 30 GLU HG3 H 2.417 0.000 1 220 324 30 GLU C C 176.018 0.000 1 221 324 30 GLU CA C 60.204 0.003 1 222 324 30 GLU CB C 29.607 0.074 1 223 324 30 GLU N N 123.318 0.035 1 224 325 31 GLU H H 8.381 0.005 1 225 325 31 GLU HA H 4.089 0.003 1 226 325 31 GLU HB2 H 2.073 0.003 1 227 325 31 GLU HB3 H 2.073 0.003 1 228 325 31 GLU HG2 H 2.563 0.000 1 229 325 31 GLU HG3 H 2.563 0.000 1 230 325 31 GLU C C 177.104 0.000 1 231 325 31 GLU CA C 59.855 0.000 1 232 325 31 GLU CB C 29.587 0.030 1 233 325 31 GLU N N 120.492 0.035 1 234 326 32 ARG H H 7.845 0.007 1 235 326 32 ARG HA H 4.172 0.002 1 236 326 32 ARG HB2 H 1.992 0.003 1 237 326 32 ARG HB3 H 1.992 0.003 1 238 326 32 ARG C C 176.276 0.000 1 239 326 32 ARG CA C 59.628 0.000 1 240 326 32 ARG N N 120.276 0.019 1 241 327 33 LEU H H 8.013 0.004 1 242 327 33 LEU HA H 4.061 0.002 1 243 327 33 LEU HB2 H 1.871 0.016 1 244 327 33 LEU HB3 H 1.871 0.016 1 245 327 33 LEU HD1 H 0.957 0.002 1 246 327 33 LEU HD2 H 0.957 0.002 1 247 327 33 LEU C C 175.755 0.000 1 248 327 33 LEU CA C 58.195 0.010 1 249 327 33 LEU N N 122.101 0.045 1 250 328 34 GLU H H 8.280 0.003 1 251 328 34 GLU HA H 4.117 0.004 1 252 328 34 GLU HB2 H 2.222 0.004 1 253 328 34 GLU HB3 H 2.122 0.007 1 254 328 34 GLU HG2 H 2.449 0.000 1 255 328 34 GLU HG3 H 2.449 0.000 1 256 328 34 GLU C C 176.941 0.000 1 257 328 34 GLU CA C 59.732 0.015 1 258 328 34 GLU CB C 29.391 0.014 1 259 328 34 GLU N N 119.938 0.043 1 260 329 35 GLN H H 7.647 0.004 1 261 329 35 GLN HA H 4.096 0.002 1 262 329 35 GLN HB2 H 2.230 0.004 1 263 329 35 GLN HB3 H 2.230 0.004 1 264 329 35 GLN HG2 H 2.576 0.000 1 265 329 35 GLN HG3 H 2.437 0.000 1 266 329 35 GLN HE21 H 7.661 0.001 1 267 329 35 GLN HE22 H 6.800 0.000 1 268 329 35 GLN C C 176.792 0.000 1 269 329 35 GLN CA C 59.149 0.025 1 270 329 35 GLN CB C 28.164 0.010 1 271 329 35 GLN CD C 177.475 0.000 1 272 329 35 GLN N N 118.885 0.039 1 273 329 35 GLN NE2 N 112.633 0.195 1 274 330 36 LYS H H 8.204 0.017 1 275 330 36 LYS HA H 4.113 0.003 1 276 330 36 LYS HB2 H 2.010 0.002 1 277 330 36 LYS HB3 H 2.010 0.002 1 278 330 36 LYS C C 177.035 0.000 1 279 330 36 LYS CA C 59.350 0.000 1 280 330 36 LYS CB C 28.353 0.000 1 281 330 36 LYS N N 121.684 0.045 1 282 331 37 GLU H H 9.065 0.004 1 283 331 37 GLU HA H 3.896 0.006 1 284 331 37 GLU HB2 H 2.379 0.004 1 285 331 37 GLU HB3 H 2.021 0.005 1 286 331 37 GLU HG2 H 2.532 0.001 1 287 331 37 GLU HG3 H 2.243 0.001 1 288 331 37 GLU C C 177.473 0.000 1 289 331 37 GLU CA C 60.248 0.003 1 290 331 37 GLU CB C 29.665 0.028 1 291 331 37 GLU CG C 36.586 0.009 1 292 331 37 GLU N N 121.344 0.040 1 293 332 38 GLN H H 7.939 0.003 1 294 332 38 GLN HA H 4.152 0.005 1 295 332 38 GLN HB2 H 2.242 0.005 1 296 332 38 GLN HB3 H 2.242 0.005 1 297 332 38 GLN HG2 H 2.605 0.000 1 298 332 38 GLN HG3 H 2.511 0.000 1 299 332 38 GLN HE21 H 7.545 0.002 1 300 332 38 GLN HE22 H 6.822 0.001 1 301 332 38 GLN C C 175.945 0.000 1 302 332 38 GLN CA C 58.920 0.065 1 303 332 38 GLN CB C 28.093 0.063 1 304 332 38 GLN CG C 33.889 0.000 1 305 332 38 GLN CD C 177.617 0.000 1 306 332 38 GLN N N 120.323 0.039 1 307 332 38 GLN NE2 N 112.514 0.162 1 308 333 39 GLU H H 8.128 0.014 1 309 333 39 GLU HA H 4.049 0.007 1 310 333 39 GLU HB2 H 2.177 0.003 1 311 333 39 GLU HB3 H 2.177 0.003 1 312 333 39 GLU HG2 H 2.537 0.000 1 313 333 39 GLU HG3 H 2.537 0.000 1 314 333 39 GLU C C 177.169 0.000 1 315 333 39 GLU CA C 59.418 0.042 1 316 333 39 GLU CB C 28.425 0.000 1 317 333 39 GLU N N 121.244 0.033 1 318 334 40 LEU H H 8.285 0.003 1 319 334 40 LEU HA H 4.043 0.001 1 320 334 40 LEU HB2 H 1.648 0.011 1 321 334 40 LEU HB3 H 1.648 0.011 1 322 334 40 LEU HD1 H 0.908 0.012 1 323 334 40 LEU HD2 H 0.908 0.012 1 324 334 40 LEU C C 175.617 0.000 1 325 334 40 LEU CA C 57.924 0.003 1 326 334 40 LEU CB C 42.150 0.000 1 327 334 40 LEU N N 120.893 0.024 1 328 335 41 ALA H H 7.772 0.003 1 329 335 41 ALA HA H 4.250 0.006 1 330 335 41 ALA HB H 1.554 0.004 1 331 335 41 ALA C C 178.181 0.000 1 332 335 41 ALA CA C 55.138 0.019 1 333 335 41 ALA CB C 18.034 0.037 1 334 335 41 ALA N N 121.891 0.031 1 335 336 42 VAL H H 7.541 0.008 1 336 336 42 VAL HA H 3.733 0.008 1 337 336 42 VAL HB H 2.249 0.003 1 338 336 42 VAL HG1 H 1.105 0.006 1 339 336 42 VAL HG2 H 0.973 0.007 1 340 336 42 VAL C C 175.777 0.000 1 341 336 42 VAL CA C 65.990 0.114 1 342 336 42 VAL CB C 32.067 0.048 1 343 336 42 VAL CG1 C 22.417 0.032 1 344 336 42 VAL CG2 C 21.377 0.056 1 345 336 42 VAL N N 118.110 0.032 1 346 337 43 ARG H H 7.757 0.005 1 347 337 43 ARG HA H 4.047 0.010 1 348 337 43 ARG HB2 H 1.922 0.004 1 349 337 43 ARG HB3 H 1.922 0.004 1 350 337 43 ARG C C 176.495 0.000 1 351 337 43 ARG CA C 59.178 0.000 1 352 337 43 ARG CB C 31.087 0.000 1 353 337 43 ARG N N 120.685 0.043 1 354 338 44 GLU H H 8.539 0.005 1 355 338 44 GLU HA H 3.997 0.009 1 356 338 44 GLU HB2 H 2.116 0.018 1 357 338 44 GLU HB3 H 2.088 0.023 1 358 338 44 GLU HG2 H 2.367 0.000 1 359 338 44 GLU HG3 H 2.260 0.000 1 360 338 44 GLU C C 174.980 0.000 1 361 338 44 GLU CA C 58.975 0.020 1 362 338 44 GLU CB C 30.022 0.118 1 363 338 44 GLU N N 119.840 0.045 1 364 339 45 ARG H H 7.501 0.004 1 365 339 45 ARG HA H 4.261 0.003 1 366 339 45 ARG HB2 H 1.991 0.008 1 367 339 45 ARG HB3 H 1.991 0.008 1 368 339 45 ARG C C 174.538 0.000 1 369 339 45 ARG CA C 57.629 0.068 1 370 339 45 ARG CB C 30.393 0.053 1 371 339 45 ARG N N 118.661 0.036 1 372 340 46 LEU H H 7.735 0.005 1 373 340 46 LEU HA H 4.310 0.003 1 374 340 46 LEU HB2 H 1.775 0.013 1 375 340 46 LEU HB3 H 1.636 0.006 1 376 340 46 LEU HD1 H 0.887 0.004 1 377 340 46 LEU HD2 H 0.887 0.004 1 378 340 46 LEU C C 174.397 0.000 1 379 340 46 LEU CA C 55.645 0.037 1 380 340 46 LEU CB C 42.277 0.167 1 381 340 46 LEU N N 120.808 0.053 1 382 341 47 ALA H H 7.797 0.006 1 383 341 47 ALA HA H 4.397 0.008 1 384 341 47 ALA HB H 1.436 0.008 1 385 341 47 ALA C C 174.768 0.000 1 386 341 47 ALA CA C 52.709 0.061 1 387 341 47 ALA CB C 19.543 0.056 1 388 341 47 ALA N N 123.902 0.027 1 389 342 48 CYS H H 8.304 0.004 1 390 342 48 CYS HA H 4.747 0.013 1 391 342 48 CYS HB2 H 3.343 0.005 1 392 342 48 CYS HB3 H 2.978 0.006 1 393 342 48 CYS C C 171.126 0.000 1 394 342 48 CYS CA C 55.167 0.008 1 395 342 48 CYS CB C 40.951 0.063 1 396 342 48 CYS N N 118.155 0.024 1 397 343 49 ASP H H 8.095 0.001 1 398 343 49 ASP HA H 4.424 0.000 1 399 343 49 ASP HB2 H 2.605 0.037 1 400 343 49 ASP HB3 H 2.664 0.003 1 401 343 49 ASP CA C 56.312 0.000 1 402 343 49 ASP CB C 42.435 0.052 1 403 343 49 ASP N N 127.625 0.042 1 stop_ save_ save_conformer_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HNHB' 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 'monomer 1 conformer A' _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 1 295 1 GLY H H 8.308 0.000 1 2 295 1 GLY N N 117.954 0.000 1 3 296 2 ALA H H 8.300 0.000 1 4 296 2 ALA N N 123.029 0.000 1 5 298 4 ALA H H 7.705 0.000 1 6 298 4 ALA N N 122.859 0.000 1 7 299 5 SER H H 8.072 0.000 1 8 299 5 SER N N 121.577 0.000 1 9 300 6 SER H H 8.229 0.000 1 10 300 6 SER N N 118.746 0.000 1 11 301 7 PRO HA H 4.529 0.005 1 12 301 7 PRO HB2 H 2.286 0.005 1 13 301 7 PRO C C 173.808 0.000 1 14 301 7 PRO CA C 63.449 0.048 1 15 301 7 PRO CB C 32.346 0.054 1 16 301 7 PRO N N 119.849 0.000 1 17 302 8 VAL H H 8.175 0.003 1 18 302 8 VAL HA H 4.132 0.000 1 19 302 8 VAL HB H 2.071 0.000 1 20 302 8 VAL HG1 H 0.999 0.000 1 21 302 8 VAL HG2 H 0.985 0.013 1 22 302 8 VAL C C 174.573 0.000 1 23 302 8 VAL CA C 62.527 0.000 1 24 302 8 VAL CB C 33.051 0.000 1 25 302 8 VAL N N 120.022 0.040 1 26 303 9 LEU H H 8.563 0.005 1 27 303 9 LEU HA H 4.103 0.000 1 28 303 9 LEU C C 174.821 0.000 1 29 303 9 LEU CA C 58.014 0.000 1 30 303 9 LEU N N 126.636 0.062 1 31 304 10 SER H H 8.252 0.002 1 32 304 10 SER HA H 4.327 0.003 1 33 304 10 SER HB2 H 4.150 0.000 1 34 304 10 SER HB3 H 3.962 0.000 1 35 304 10 SER C C 172.564 0.000 1 36 304 10 SER CA C 58.921 0.054 1 37 304 10 SER CB C 63.864 0.040 1 38 304 10 SER N N 117.005 0.047 1 39 305 11 GLU H H 8.532 0.003 1 40 305 11 GLU CA C 59.537 0.000 1 41 305 11 GLU N N 122.858 0.091 1 42 306 12 LEU H H 8.212 0.003 1 43 306 12 LEU C C 176.501 0.000 1 44 306 12 LEU N N 120.824 0.000 1 45 307 13 LYS H H 7.877 0.003 1 46 307 13 LYS HA H 4.113 0.049 1 47 307 13 LYS HB2 H 1.936 0.003 1 48 307 13 LYS HB3 H 1.936 0.003 1 49 307 13 LYS C C 176.383 0.000 1 50 307 13 LYS CA C 58.411 0.000 1 51 307 13 LYS N N 120.536 0.046 1 52 308 14 LEU H H 8.079 0.002 1 53 308 14 LEU HA H 4.085 0.017 1 54 308 14 LEU HB2 H 1.799 0.012 1 55 308 14 LEU HB3 H 1.637 0.011 1 56 308 14 LEU HD1 H 0.903 0.005 1 57 308 14 LEU HD2 H 0.903 0.005 1 58 308 14 LEU C C 176.831 0.000 1 59 308 14 LEU N N 119.856 0.031 1 60 309 15 LYS H H 7.901 0.003 1 61 309 15 LYS HA H 4.169 0.014 1 62 309 15 LYS HB2 H 1.993 0.005 1 63 309 15 LYS HB3 H 1.993 0.005 1 64 309 15 LYS C C 175.602 0.000 1 65 309 15 LYS CA C 58.700 0.000 1 66 309 15 LYS N N 120.977 0.030 1 67 310 16 GLU H H 8.220 0.002 1 68 310 16 GLU HA H 3.844 0.003 1 69 310 16 GLU HB2 H 2.020 0.005 1 70 310 16 GLU HB3 H 2.020 0.005 1 71 310 16 GLU HG2 H 2.322 0.000 1 72 310 16 GLU HG3 H 2.153 0.000 1 73 310 16 GLU C C 176.493 0.000 1 74 310 16 GLU N N 120.719 0.036 1 75 311 17 ILE H H 8.066 0.003 1 76 311 17 ILE HA H 3.825 0.009 1 77 311 17 ILE HB H 1.975 0.005 1 78 311 17 ILE HG12 H 1.242 0.003 1 79 311 17 ILE HG13 H 1.242 0.003 1 80 311 17 ILE HG2 H 0.980 0.007 1 81 311 17 ILE HD1 H 0.885 0.005 1 82 311 17 ILE C C 175.928 0.000 1 83 311 17 ILE CA C 60.251 0.000 1 84 311 17 ILE CB C 38.407 0.000 1 85 311 17 ILE CG1 C 29.371 0.000 1 86 311 17 ILE CG2 C 17.309 0.000 1 87 311 17 ILE CD1 C 13.681 0.041 1 88 311 17 ILE N N 120.827 0.017 1 89 312 18 GLN H H 8.249 0.002 1 90 312 18 GLN HA H 4.081 0.003 1 91 312 18 GLN HB2 H 2.336 0.001 1 92 312 18 GLN HB3 H 2.195 0.006 1 93 312 18 GLN HG2 H 2.640 0.000 1 94 312 18 GLN HG3 H 2.640 0.000 1 95 312 18 GLN HE21 H 7.518 0.000 1 96 312 18 GLN HE22 H 6.879 0.002 1 97 312 18 GLN C C 177.465 0.000 1 98 312 18 GLN CD C 177.549 0.000 1 99 312 18 GLN N N 121.367 0.056 1 100 312 18 GLN NE2 N 111.957 0.151 1 101 313 19 LEU H H 8.489 0.006 1 102 313 19 LEU HA H 4.073 0.029 1 103 313 19 LEU HB2 H 2.026 0.011 1 104 313 19 LEU HB3 H 2.026 0.011 1 105 313 19 LEU HD1 H 0.876 0.002 1 106 313 19 LEU HD2 H 0.876 0.002 1 107 313 19 LEU C C 176.305 0.000 1 108 313 19 LEU N N 120.436 0.035 1 109 314 20 GLN H H 8.200 0.003 1 110 314 20 GLN HA H 4.216 0.000 1 111 314 20 GLN HB2 H 2.182 0.002 1 112 314 20 GLN HB3 H 2.182 0.002 1 113 314 20 GLN HG2 H 2.638 0.006 1 114 314 20 GLN HG3 H 2.638 0.006 1 115 314 20 GLN HE21 H 7.521 0.002 1 116 314 20 GLN HE22 H 6.779 0.002 1 117 314 20 GLN C C 176.946 0.000 1 118 314 20 GLN CD C 177.471 0.000 1 119 314 20 GLN N N 121.631 0.012 1 120 314 20 GLN NE2 N 111.510 0.169 1 121 315 21 GLU H H 8.378 0.005 1 122 315 21 GLU HA H 4.098 0.045 1 123 315 21 GLU HB2 H 2.114 0.003 1 124 315 21 GLU HB3 H 2.114 0.003 1 125 315 21 GLU C C 176.940 0.000 1 126 315 21 GLU N N 121.346 0.041 1 127 316 22 ARG H H 8.237 0.003 1 128 316 22 ARG HA H 4.145 0.016 1 129 316 22 ARG HB2 H 2.094 0.007 1 130 316 22 ARG HB3 H 2.094 0.007 1 131 316 22 ARG C C 176.896 0.000 1 132 316 22 ARG N N 122.360 0.027 1 133 317 23 GLU H H 8.769 0.002 1 134 317 23 GLU HA H 3.876 0.007 1 135 317 23 GLU HB2 H 2.129 0.002 1 136 317 23 GLU HB3 H 2.129 0.002 1 137 317 23 GLU HG2 H 2.302 0.000 1 138 317 23 GLU HG3 H 2.302 0.000 1 139 317 23 GLU C C 175.789 0.000 1 140 317 23 GLU N N 122.043 0.019 1 141 318 24 ARG H H 8.081 0.003 1 142 318 24 ARG HA H 4.056 0.004 1 143 318 24 ARG HB2 H 1.996 0.002 1 144 318 24 ARG HB3 H 1.996 0.002 1 145 318 24 ARG C C 176.867 0.000 1 146 318 24 ARG N N 120.822 0.026 1 147 319 25 ALA H H 8.028 0.005 1 148 319 25 ALA HA H 4.216 0.001 1 149 319 25 ALA HB H 1.558 0.005 1 150 319 25 ALA C C 178.185 0.000 1 151 319 25 ALA CA C 55.146 0.017 1 152 319 25 ALA CB C 18.144 0.021 1 153 319 25 ALA N N 123.335 0.043 1 154 320 26 LEU H H 8.167 0.003 1 155 320 26 LEU HA H 4.069 0.005 1 156 320 26 LEU HB2 H 1.699 0.011 1 157 320 26 LEU HB3 H 1.699 0.011 1 158 320 26 LEU HD1 H 0.923 0.002 1 159 320 26 LEU HD2 H 0.923 0.002 1 160 320 26 LEU C C 175.844 0.000 1 161 320 26 LEU CA C 58.139 0.000 1 162 320 26 LEU CB C 41.958 0.000 1 163 320 26 LEU N N 121.444 0.023 1 164 321 27 LYS H H 8.287 0.003 1 165 321 27 LYS HA H 4.235 0.007 1 166 321 27 LYS HB2 H 2.013 0.006 1 167 321 27 LYS HB3 H 2.013 0.006 1 168 321 27 LYS C C 176.185 0.000 1 169 321 27 LYS N N 121.152 0.014 1 170 322 28 ALA H H 7.580 0.005 1 171 322 28 ALA HA H 4.243 0.012 1 172 322 28 ALA HB H 1.549 0.008 1 173 322 28 ALA C C 178.314 0.000 1 174 322 28 ALA CA C 55.175 0.000 1 175 322 28 ALA CB C 17.974 0.000 1 176 322 28 ALA N N 120.459 0.053 1 177 323 29 ARG H H 7.793 0.005 1 178 323 29 ARG HA H 4.092 0.011 1 179 323 29 ARG HB2 H 2.174 0.010 1 180 323 29 ARG HB3 H 2.174 0.010 1 181 323 29 ARG C C 177.030 0.000 1 182 323 29 ARG N N 120.480 0.022 1 183 324 30 GLU H H 8.996 0.003 1 184 324 30 GLU HA H 3.918 0.002 1 185 324 30 GLU HB2 H 2.070 0.007 1 186 324 30 GLU HB3 H 2.070 0.007 1 187 324 30 GLU HG2 H 2.548 0.000 1 188 324 30 GLU HG3 H 2.548 0.000 1 189 324 30 GLU C C 177.010 0.000 1 190 324 30 GLU CA C 60.030 0.000 1 191 324 30 GLU CB C 29.692 0.000 1 192 324 30 GLU N N 123.278 0.025 1 193 325 31 GLU H H 8.413 0.005 1 194 325 31 GLU HA H 4.107 0.010 1 195 325 31 GLU HB2 H 2.082 0.003 1 196 325 31 GLU HB3 H 2.082 0.003 1 197 325 31 GLU HG2 H 2.569 0.000 1 198 325 31 GLU HG3 H 2.569 0.000 1 199 325 31 GLU C C 176.915 0.000 1 200 325 31 GLU N N 120.945 0.018 1 201 326 32 ARG H H 7.916 0.004 1 202 326 32 ARG HA H 4.171 0.000 1 203 326 32 ARG HB2 H 1.994 0.004 1 204 326 32 ARG HB3 H 1.994 0.004 1 205 326 32 ARG C C 176.311 0.000 1 206 326 32 ARG N N 120.720 0.029 1 207 327 33 LEU H H 8.017 0.004 1 208 327 33 LEU HA H 3.911 0.004 1 209 327 33 LEU HB2 H 1.843 0.017 1 210 327 33 LEU HB3 H 1.843 0.017 1 211 327 33 LEU HD1 H 0.956 0.003 1 212 327 33 LEU HD2 H 0.956 0.003 1 213 327 33 LEU C C 175.964 0.000 1 214 327 33 LEU N N 121.859 0.057 1 215 328 34 GLU H H 7.997 0.007 1 216 328 34 GLU HA H 4.144 0.002 1 217 328 34 GLU HB2 H 2.141 0.006 1 218 328 34 GLU HB3 H 2.141 0.006 1 219 328 34 GLU HG2 H 2.446 0.000 1 220 328 34 GLU HG3 H 2.446 0.000 1 221 328 34 GLU C C 176.857 0.000 1 222 328 34 GLU N N 120.143 0.028 1 223 329 35 GLN H H 7.825 0.003 1 224 329 35 GLN HA H 4.115 0.041 1 225 329 35 GLN HB2 H 2.230 0.014 1 226 329 35 GLN HB3 H 2.230 0.014 1 227 329 35 GLN HG2 H 2.566 0.000 1 228 329 35 GLN HG3 H 2.438 0.000 1 229 329 35 GLN HE21 H 7.664 0.002 1 230 329 35 GLN HE22 H 6.809 0.000 1 231 329 35 GLN C C 176.218 0.000 1 232 329 35 GLN CD C 177.591 0.000 1 233 329 35 GLN N N 119.433 0.023 1 234 329 35 GLN NE2 N 112.717 0.167 1 235 330 36 LYS H H 8.259 0.002 1 236 330 36 LYS HA H 4.138 0.000 1 237 330 36 LYS HB2 H 1.990 0.003 1 238 330 36 LYS HB3 H 1.990 0.003 1 239 330 36 LYS C C 176.681 0.000 1 240 330 36 LYS CA C 59.123 0.000 1 241 330 36 LYS CB C 28.149 0.000 1 242 330 36 LYS N N 121.623 0.050 1 243 331 37 GLU H H 8.725 0.003 1 244 331 37 GLU HA H 3.895 0.012 1 245 331 37 GLU HB2 H 2.151 0.001 1 246 331 37 GLU HB3 H 2.151 0.001 1 247 331 37 GLU HG2 H 2.376 0.000 1 248 331 37 GLU HG3 H 2.376 0.000 1 249 331 37 GLU C C 176.552 0.000 1 250 331 37 GLU CA C 60.427 0.000 1 251 331 37 GLU CB C 29.628 0.000 1 252 331 37 GLU N N 120.966 0.045 1 253 332 38 GLN H H 7.887 0.003 1 254 332 38 GLN HA H 4.142 0.027 1 255 332 38 GLN HB2 H 2.233 0.008 1 256 332 38 GLN HB3 H 2.233 0.008 1 257 332 38 GLN HG2 H 2.601 0.000 1 258 332 38 GLN HG3 H 2.501 0.000 1 259 332 38 GLN HE21 H 7.522 0.008 1 260 332 38 GLN HE22 H 6.823 0.004 1 261 332 38 GLN C C 176.426 0.000 1 262 332 38 GLN CA C 58.974 0.000 1 263 332 38 GLN CB C 28.114 0.033 1 264 332 38 GLN CG C 33.865 0.033 1 265 332 38 GLN CD C 177.599 0.000 1 266 332 38 GLN N N 119.430 0.030 1 267 332 38 GLN NE2 N 112.331 0.196 1 268 333 39 GLU H H 8.046 0.004 1 269 333 39 GLU HA H 4.064 0.000 1 270 333 39 GLU HB2 H 2.139 0.001 1 271 333 39 GLU HB3 H 2.139 0.001 1 272 333 39 GLU HG2 H 2.528 0.000 1 273 333 39 GLU HG3 H 2.528 0.000 1 274 333 39 GLU C C 176.836 0.000 1 275 333 39 GLU N N 120.643 0.016 1 276 334 40 LEU H H 8.200 0.003 1 277 334 40 LEU HA H 4.080 0.011 1 278 334 40 LEU HB2 H 1.653 0.001 1 279 334 40 LEU HB3 H 1.653 0.001 1 280 334 40 LEU HD1 H 0.891 0.003 1 281 334 40 LEU HD2 H 0.891 0.003 1 282 334 40 LEU C C 175.765 0.000 1 283 334 40 LEU N N 120.797 0.012 1 284 335 41 ALA H H 7.887 0.006 1 285 335 41 ALA HA H 4.220 0.004 1 286 335 41 ALA HB H 1.541 0.004 1 287 335 41 ALA C C 177.377 0.000 1 288 335 41 ALA CA C 54.846 0.000 1 289 335 41 ALA CB C 18.288 0.076 1 290 335 41 ALA N N 121.205 0.031 1 291 336 42 VAL H H 7.325 0.005 1 292 336 42 VAL HA H 4.023 0.020 1 293 336 42 VAL HB H 2.292 0.008 1 294 336 42 VAL HG1 H 1.059 0.026 1 295 336 42 VAL HG2 H 0.983 0.008 1 296 336 42 VAL C C 174.793 0.000 1 297 336 42 VAL CA C 64.072 0.071 1 298 336 42 VAL CB C 32.245 0.000 1 299 336 42 VAL CG1 C 21.225 0.089 1 300 336 42 VAL N N 114.445 0.120 1 301 337 43 ARG H H 7.673 0.002 1 302 337 43 ARG HA H 4.169 0.000 1 303 337 43 ARG HB2 H 2.018 0.005 1 304 337 43 ARG HB3 H 2.018 0.005 1 305 337 43 ARG C C 175.174 0.000 1 306 337 43 ARG N N 122.010 0.041 1 307 338 44 GLU H H 8.541 0.003 1 308 338 44 GLU HA H 4.178 0.001 1 309 338 44 GLU HB2 H 2.066 0.008 1 310 338 44 GLU HB3 H 2.066 0.008 1 311 338 44 GLU HG2 H 2.396 0.000 1 312 338 44 GLU HG3 H 2.264 0.000 1 313 338 44 GLU C C 174.368 0.000 1 314 338 44 GLU N N 121.549 0.057 1 315 339 45 ARG H H 7.939 0.008 1 316 339 45 ARG HA H 4.327 0.002 1 317 339 45 ARG HB2 H 1.958 0.004 1 318 339 45 ARG HB3 H 1.958 0.004 1 319 339 45 ARG C C 174.017 0.000 1 320 339 45 ARG N N 120.528 0.079 1 321 340 46 LEU H H 7.954 0.006 1 322 340 46 LEU HA H 4.360 0.000 1 323 340 46 LEU HB2 H 1.737 0.012 1 324 340 46 LEU HB3 H 1.608 0.006 1 325 340 46 LEU HD1 H 0.903 0.006 1 326 340 46 LEU HD2 H 0.903 0.006 1 327 340 46 LEU C C 174.330 0.000 1 328 340 46 LEU N N 122.441 0.074 1 329 341 47 ALA H H 8.204 0.018 1 330 341 47 ALA HA H 4.466 0.003 1 331 341 47 ALA HB H 1.438 0.005 1 332 341 47 ALA C C 175.280 0.000 1 333 341 47 ALA CA C 52.507 0.059 1 334 341 47 ALA CB C 19.609 0.035 1 335 341 47 ALA N N 123.687 0.040 1 336 342 48 CYS H H 8.486 0.006 1 337 342 48 CYS HA H 4.471 0.000 1 338 342 48 CYS HB2 H 3.348 0.004 1 339 342 48 CYS HB3 H 2.974 0.005 1 340 342 48 CYS C C 171.386 0.000 1 341 342 48 CYS CB C 40.406 0.026 1 342 342 48 CYS N N 119.179 0.041 1 343 343 49 ASP H H 8.031 0.004 1 344 343 49 ASP HA H 4.413 0.000 1 345 343 49 ASP HB2 H 2.617 0.030 1 346 343 49 ASP HB3 H 2.679 0.009 1 347 343 49 ASP CA C 56.205 0.000 1 348 343 49 ASP CB C 42.341 0.007 1 349 343 49 ASP N N 127.763 0.048 1 stop_ save_