data_25430 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GADD34; PP1-binding domain ; _BMRB_accession_number 25430 _BMRB_flat_file_name bmr25430.str _Entry_type original _Submission_date 2015-01-14 _Accession_date 2015-01-14 _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 Choy 'Meng Shyan' . . 2 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" 226 "13C chemical shifts" 203 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-19 original BMRB . stop_ _Original_release_date 2015-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Analysis of the GADD34:PP1 eIF2a Phosphatase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Choy 'Meng Shyan' . . 2 Yusoff Permeen . . 3 Lee 'Irene C.' . . 4 Newton 'Jocelyn C.' . . 5 Goh 'Catherine W.' . . 6 Page Rebecca . . 7 Shenolikar Shirish . . 8 Peti Wolfgang . . stop_ _Journal_abbreviation 'Cell Reports' _Journal_volume 11 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1885 _Page_last 1891 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GADD34 PP1 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GADD34 $GADD34 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GADD34 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GADD34 _Molecular_mass . _Mol_thiol_state unknown loop_ _Biological_function 'Protein Phosphatase 1 binding domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; MKARKVRFSEKVTVHFLAVW AGPAQAARQGPWEQLARDRS RFARRITQAQEELSPCLTPA ARARAWARLRNHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 552 LYS 3 553 ALA 4 554 ARG 5 555 LYS 6 556 VAL 7 557 ARG 8 558 PHE 9 559 SER 10 560 GLU 11 561 LYS 12 562 VAL 13 563 THR 14 564 VAL 15 565 HIS 16 566 PHE 17 567 LEU 18 568 ALA 19 569 VAL 20 570 TRP 21 571 ALA 22 572 GLY 23 573 PRO 24 574 ALA 25 575 GLN 26 576 ALA 27 577 ALA 28 578 ARG 29 579 GLN 30 580 GLY 31 581 PRO 32 582 TRP 33 583 GLU 34 584 GLN 35 585 LEU 36 586 ALA 37 587 ARG 38 588 ASP 39 589 ARG 40 590 SER 41 591 ARG 42 592 PHE 43 593 ALA 44 594 ARG 45 595 ARG 46 596 ILE 47 597 THR 48 598 GLN 49 599 ALA 50 600 GLN 51 601 GLU 52 602 GLU 53 603 LEU 54 604 SER 55 605 PRO 56 606 CYS 57 607 LEU 58 608 THR 59 609 PRO 60 610 ALA 61 611 ALA 62 612 ARG 63 613 ALA 64 614 ARG 65 615 ALA 66 616 TRP 67 617 ALA 68 618 ARG 69 619 LEU 70 620 ARG 71 621 ASN 72 . HIS 73 . HIS 74 . HIS 75 . HIS 76 . HIS 77 . HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $GADD34 Human 9606 Eukaryota Metazoa Homo sapiens PPP1R15A Codon-optimized 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 $GADD34 'recombinant technology' . Escherichia coli . pJexpress411 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 $GADD34 1 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' TCEP 0.5 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 $GADD34 1 mM '[U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 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 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_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 20 . mM pH 5.5 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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 HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' 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 GADD34 _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 1 553 3 ALA H H 8.383 0.000 . 2 553 3 ALA HA H 4.106 0.000 . 3 553 3 ALA HB H 1.226 0.000 . 4 553 3 ALA CA C 52.285 0.000 . 5 553 3 ALA CB C 19.198 0.000 . 6 553 3 ALA N N 126.357 0.000 . 7 554 4 ARG H H 8.104 0.000 . 8 554 4 ARG HA H 4.180 0.000 . 9 554 4 ARG HB2 H 1.632 0.000 . 10 554 4 ARG HB3 H 1.632 0.000 . 11 554 4 ARG CA C 56.031 0.000 . 12 554 4 ARG CB C 30.634 0.000 . 13 554 4 ARG CG C 27.002 0.000 . 14 554 4 ARG CD C 43.384 0.000 . 15 554 4 ARG N N 119.888 0.000 . 16 555 5 LYS H H 8.348 0.000 . 17 555 5 LYS HA H 4.171 0.000 . 18 555 5 LYS HB2 H 1.641 0.000 . 19 555 5 LYS HB3 H 1.641 0.000 . 20 555 5 LYS CA C 56.160 0.000 . 21 555 5 LYS CB C 32.875 0.000 . 22 555 5 LYS CG C 24.684 0.000 . 23 555 5 LYS CD C 29.629 0.000 . 24 555 5 LYS CE C 42.070 0.000 . 25 555 5 LYS N N 123.710 0.000 . 26 556 6 VAL H H 8.127 0.000 . 27 556 6 VAL HA H 3.931 0.000 . 28 556 6 VAL HB H 1.854 0.000 . 29 556 6 VAL CA C 62.035 0.000 . 30 556 6 VAL CB C 32.813 0.000 . 31 556 6 VAL CG1 C 21.129 0.000 . 32 556 6 VAL CG2 C 20.511 0.000 . 33 556 6 VAL N N 122.435 0.000 . 34 557 7 ARG H H 8.299 0.000 . 35 557 7 ARG HA H 4.171 0.000 . 36 557 7 ARG HB2 H 1.604 0.000 . 37 557 7 ARG HB3 H 1.604 0.000 . 38 557 7 ARG CA C 55.980 0.000 . 39 557 7 ARG CB C 30.874 0.000 . 40 557 7 ARG CG C 27.002 0.000 . 41 557 7 ARG CD C 43.384 0.000 . 42 557 7 ARG N N 125.097 0.000 . 43 558 8 PHE H H 8.272 0.000 . 44 558 8 PHE HA H 4.494 0.000 . 45 558 8 PHE HB2 H 2.962 0.000 . 46 558 8 PHE HB3 H 2.962 0.000 . 47 558 8 PHE CA C 57.853 0.000 . 48 558 8 PHE CB C 39.675 0.000 . 49 558 8 PHE N N 122.215 0.000 . 50 559 9 SER H H 8.117 0.000 . 51 559 9 SER HA H 4.236 0.000 . 52 559 9 SER HB2 H 3.673 0.000 . 53 559 9 SER HB3 H 3.673 0.000 . 54 559 9 SER CA C 57.981 0.000 . 55 559 9 SER CB C 63.630 0.000 . 56 559 9 SER N N 117.331 0.000 . 57 560 10 GLU H H 8.323 0.000 . 58 560 10 GLU HA H 4.162 0.000 . 59 560 10 GLU HB2 H 1.641 0.000 . 60 560 10 GLU HB3 H 1.641 0.000 . 61 560 10 GLU CA C 56.570 0.000 . 62 560 10 GLU CB C 30.248 0.000 . 63 560 10 GLU CG C 36.120 0.000 . 64 560 10 GLU N N 123.166 0.000 . 65 561 11 LYS H H 8.243 0.000 . 66 561 11 LYS HA H 4.162 0.000 . 67 561 11 LYS HB2 H 1.632 0.000 . 68 561 11 LYS HB3 H 1.632 0.000 . 69 561 11 LYS CA C 56.313 0.000 . 70 561 11 LYS CB C 32.871 0.000 . 71 561 11 LYS CG C 19.197 0.000 . 72 561 11 LYS CD C 24.607 0.000 . 73 561 11 LYS CE C 42.148 0.000 . 74 561 11 LYS N N 122.356 0.000 . 75 562 12 VAL H H 8.085 0.000 . 76 562 12 VAL HA H 4.033 0.000 . 77 562 12 VAL HB H 1.918 0.000 . 78 562 12 VAL CA C 62.266 0.000 . 79 562 12 VAL CB C 32.798 0.000 . 80 562 12 VAL CG1 C 21.052 0.000 . 81 562 12 VAL CG2 C 20.666 0.000 . 82 562 12 VAL N N 122.013 0.000 . 83 563 13 THR H H 8.216 0.000 . 84 563 13 THR HA H 4.162 0.000 . 85 563 13 THR HB H 3.968 0.000 . 86 563 13 THR CA C 61.984 0.000 . 87 563 13 THR CB C 69.812 0.000 . 88 563 13 THR CG2 C 21.593 0.000 . 89 563 13 THR N N 119.389 0.000 . 90 564 14 VAL H H 8.029 0.000 . 91 564 14 VAL HA H 3.894 0.000 . 92 564 14 VAL HB H 1.780 0.000 . 93 564 14 VAL CA C 62.163 0.000 . 94 564 14 VAL CB C 32.643 0.000 . 95 564 14 VAL CG1 C 21.052 0.000 . 96 564 14 VAL CG2 C 20.588 0.000 . 97 564 14 VAL N N 122.843 0.000 . 98 565 15 HIS H H 8.361 0.000 . 99 565 15 HIS HA H 4.513 0.000 . 100 565 15 HIS HB2 H 2.943 0.000 . 101 565 15 HIS HB3 H 2.943 0.000 . 102 565 15 HIS CA C 55.210 0.000 . 103 565 15 HIS CB C 29.398 0.000 . 104 565 15 HIS N N 122.492 0.000 . 105 566 16 PHE H H 8.167 0.000 . 106 566 16 PHE HA H 4.448 0.000 . 107 566 16 PHE HB2 H 2.906 0.000 . 108 566 16 PHE HB3 H 2.906 0.000 . 109 566 16 PHE CA C 57.827 0.000 . 110 566 16 PHE CB C 39.675 0.000 . 111 566 16 PHE N N 122.049 0.000 . 112 567 17 LEU H H 8.015 0.000 . 113 567 17 LEU HA H 4.162 0.000 . 114 567 17 LEU HB2 H 1.355 0.000 . 115 567 17 LEU HB3 H 1.355 0.000 . 116 567 17 LEU CA C 54.800 0.000 . 117 567 17 LEU CB C 42.611 0.000 . 118 567 17 LEU CG C 26.925 0.000 . 119 567 17 LEU CD1 C 24.761 0.000 . 120 567 17 LEU CD2 C 23.757 0.000 . 121 567 17 LEU N N 124.355 0.000 . 122 568 18 ALA H H 8.075 0.000 . 123 568 18 ALA HA H 4.097 0.000 . 124 568 18 ALA HB H 1.143 0.000 . 125 568 18 ALA CA C 52.388 0.000 . 126 568 18 ALA CB C 18.888 0.000 . 127 568 18 ALA N N 125.324 0.000 . 128 569 19 VAL H H 7.862 0.000 . 129 569 19 VAL HA H 3.959 0.000 . 130 569 19 VAL HB H 1.854 0.000 . 131 569 19 VAL CA C 62.240 0.000 . 132 569 19 VAL CB C 32.720 0.000 . 133 569 19 VAL CG1 C 20.975 0.000 . 134 569 19 VAL CG2 C 20.588 0.000 . 135 569 19 VAL N N 118.796 0.000 . 136 570 20 TRP H H 8.114 0.000 . 137 570 20 TRP HA H 4.522 0.000 . 138 570 20 TRP HB2 H 3.072 0.000 . 139 570 20 TRP HB3 H 3.072 0.000 . 140 570 20 TRP CA C 57.198 0.000 . 141 570 20 TRP CB C 29.522 0.000 . 142 570 20 TRP N N 124.637 0.000 . 143 571 21 ALA H H 7.950 0.000 . 144 571 21 ALA HA H 4.143 0.000 . 145 571 21 ALA HB H 1.087 0.000 . 146 571 21 ALA CA C 52.054 0.000 . 147 571 21 ALA CB C 19.415 0.000 . 148 571 21 ALA N N 127.104 0.000 . 149 572 22 GLY H H 6.970 0.000 . 150 572 22 GLY CA C 44.075 0.000 . 151 572 22 GLY N N 106.681 0.000 . 152 573 23 PRO HA H 4.245 0.000 . 153 573 23 PRO HB2 H 1.780 0.000 . 154 573 23 PRO HB3 H 2.177 0.000 . 155 573 23 PRO CA C 63.241 0.000 . 156 573 23 PRO CB C 31.948 0.000 . 157 573 23 PRO CG C 27.079 0.000 . 158 573 23 PRO CD C 49.643 0.000 . 159 574 24 ALA H H 8.304 0.000 . 160 574 24 ALA HA H 4.097 0.000 . 161 574 24 ALA HB H 1.253 0.000 . 162 574 24 ALA CA C 52.875 0.000 . 163 574 24 ALA CB C 18.734 0.000 . 164 574 24 ALA N N 123.802 0.000 . 165 575 25 GLN H H 8.119 0.000 . 166 575 25 GLN HA H 4.097 0.000 . 167 575 25 GLN HB2 H 1.854 0.000 . 168 575 25 GLN HB3 H 1.854 0.000 . 169 575 25 GLN CA C 55.980 0.000 . 170 575 25 GLN CB C 29.228 0.000 . 171 575 25 GLN CG C 33.802 0.000 . 172 575 25 GLN N N 118.970 0.000 . 173 576 26 ALA H H 8.114 0.000 . 174 576 26 ALA HA H 4.051 0.000 . 175 576 26 ALA HB H 1.217 0.000 . 176 576 26 ALA CA C 52.593 0.000 . 177 576 26 ALA CB C 19.063 0.000 . 178 576 26 ALA N N 124.691 0.000 . 179 577 27 ALA H H 8.136 0.000 . 180 577 27 ALA HA H 4.106 0.000 . 181 577 27 ALA HB H 1.226 0.000 . 182 577 27 ALA CA C 52.439 0.000 . 183 577 27 ALA CB C 18.828 0.000 . 184 577 27 ALA N N 123.058 0.000 . 185 578 28 ARG H H 8.064 0.000 . 186 578 28 ARG HA H 4.116 0.000 . 187 578 28 ARG HB2 H 1.854 0.000 . 188 578 28 ARG HB3 H 1.854 0.000 . 189 578 28 ARG CA C 56.185 0.000 . 190 578 28 ARG CB C 30.711 0.000 . 191 578 28 ARG CG C 26.925 0.000 . 192 578 28 ARG CD C 43.230 0.000 . 193 578 28 ARG N N 119.893 0.000 . 194 579 29 GLN H H 8.277 0.000 . 195 579 29 GLN HA H 4.263 0.000 . 196 579 29 GLN HB2 H 1.909 0.000 . 197 579 29 GLN HB3 H 1.909 0.000 . 198 579 29 GLN CA C 55.826 0.000 . 199 579 29 GLN CB C 30.016 0.000 . 200 579 29 GLN CG C 33.880 0.000 . 201 579 29 GLN N N 121.099 0.000 . 202 580 30 GLY H H 8.207 0.000 . 203 580 30 GLY CA C 44.665 0.000 . 204 580 30 GLY N N 110.170 0.000 . 205 581 31 PRO HA H 4.254 0.000 . 206 581 31 PRO HB2 H 1.660 0.000 . 207 581 31 PRO HB3 H 2.011 0.000 . 208 581 31 PRO CA C 63.600 0.000 . 209 581 31 PRO CB C 31.484 0.000 . 210 581 31 PRO CG C 27.002 0.000 . 211 581 31 PRO CD C 49.643 0.000 . 212 582 32 TRP H H 7.904 0.000 . 213 582 32 TRP HA H 4.420 0.000 . 214 582 32 TRP HB2 H 3.146 0.000 . 215 582 32 TRP HB3 H 3.146 0.000 . 216 582 32 TRP CA C 58.135 0.000 . 217 582 32 TRP CB C 28.857 0.000 . 218 582 32 TRP N N 120.140 0.000 . 219 583 33 GLU H H 8.021 0.000 . 220 583 33 GLU HA H 3.931 0.000 . 221 583 33 GLU HB2 H 1.734 0.000 . 222 583 33 GLU HB3 H 1.734 0.000 . 223 583 33 GLU CA C 57.802 0.000 . 224 583 33 GLU CB C 29.629 0.000 . 225 583 33 GLU CG C 36.198 0.000 . 226 583 33 GLU N N 121.699 0.000 . 227 584 34 GLN H H 7.981 0.000 . 228 584 34 GLN HA H 3.922 0.000 . 229 584 34 GLN HB2 H 1.900 0.000 . 230 584 34 GLN HB3 H 1.900 0.000 . 231 584 34 GLN CA C 56.827 0.000 . 232 584 34 GLN CB C 28.934 0.000 . 233 584 34 GLN CG C 33.725 0.000 . 234 584 34 GLN N N 119.936 0.000 . 235 585 35 LEU H H 7.915 0.000 . 236 585 35 LEU HA H 4.106 0.000 . 237 585 35 LEU HB2 H 1.503 0.000 . 238 585 35 LEU HB3 H 1.503 0.000 . 239 585 35 LEU CA C 55.980 0.000 . 240 585 35 LEU CB C 42.071 0.000 . 241 585 35 LEU CG C 27.002 0.000 . 242 585 35 LEU CD1 C 24.761 0.000 . 243 585 35 LEU CD2 C 23.447 0.000 . 244 585 35 LEU N N 121.533 0.000 . 245 586 36 ALA H H 7.975 0.000 . 246 586 36 ALA HA H 4.051 0.000 . 247 586 36 ALA HB H 1.226 0.000 . 248 586 36 ALA CA C 53.414 0.000 . 249 586 36 ALA CB C 18.579 0.000 . 250 586 36 ALA N N 122.898 0.000 . 251 587 37 ARG H H 7.981 0.000 . 252 587 37 ARG HA H 4.106 0.000 . 253 587 37 ARG HB2 H 1.715 0.000 . 254 587 37 ARG HB3 H 1.715 0.000 . 255 587 37 ARG CA C 57.160 0.000 . 256 587 37 ARG CB C 30.402 0.000 . 257 587 37 ARG CG C 26.925 0.000 . 258 587 37 ARG CD C 43.384 0.000 . 259 587 37 ARG N N 119.131 0.000 . 260 588 38 ASP H H 8.119 0.000 . 261 588 38 ASP HA H 4.448 0.000 . 262 588 38 ASP HB2 H 2.602 0.000 . 263 588 38 ASP HB3 H 2.602 0.000 . 264 588 38 ASP CA C 54.979 0.000 . 265 588 38 ASP CB C 40.757 0.000 . 266 588 38 ASP N N 120.198 0.000 . 267 589 39 ARG H H 8.178 0.000 . 268 589 39 ARG HA H 4.097 0.000 . 269 589 39 ARG HB2 H 1.743 0.000 . 270 589 39 ARG HB3 H 1.743 0.000 . 271 589 39 ARG CA C 57.109 0.000 . 272 589 39 ARG CB C 30.093 0.000 . 273 589 39 ARG CG C 27.002 0.000 . 274 589 39 ARG CD C 43.384 0.000 . 275 589 39 ARG N N 121.182 0.000 . 276 590 40 SER H H 8.161 0.000 . 277 590 40 SER HA H 4.217 0.000 . 278 590 40 SER HB2 H 3.820 0.000 . 279 590 40 SER HB3 H 3.820 0.000 . 280 590 40 SER CA C 59.623 0.000 . 281 590 40 SER CB C 63.420 0.000 . 282 590 40 SER N N 115.747 0.000 . 283 591 41 ARG H H 7.950 0.000 . 284 591 41 ARG HA H 4.079 0.000 . 285 591 41 ARG HB2 H 1.494 0.000 . 286 591 41 ARG HB3 H 1.494 0.000 . 287 591 41 ARG CA C 57.058 0.000 . 288 591 41 ARG CB C 29.939 0.000 . 289 591 41 ARG CG C 26.693 0.000 . 290 591 41 ARG CD C 43.307 0.000 . 291 591 41 ARG N N 121.671 0.000 . 292 592 42 PHE H H 7.868 0.000 . 293 592 42 PHE HA H 4.457 0.000 . 294 592 42 PHE HB2 H 2.832 0.000 . 295 592 42 PHE HB3 H 2.832 0.000 . 296 592 42 PHE CA C 57.725 0.000 . 297 592 42 PHE CB C 39.211 0.000 . 298 592 42 PHE N N 119.196 0.000 . 299 593 43 ALA H H 7.882 0.000 . 300 593 43 ALA CA C 52.670 0.000 . 301 593 43 ALA CB C 19.120 0.000 . 302 593 43 ALA N N 124.272 0.000 . 303 596 46 ILE H H 8.180 0.000 . 304 596 46 ILE HA H 4.079 0.000 . 305 596 46 ILE HB H 1.761 0.000 . 306 596 46 ILE CA C 61.265 0.000 . 307 596 46 ILE CB C 38.516 0.000 . 308 596 46 ILE CG1 C 27.157 0.000 . 309 596 46 ILE CG2 C 17.420 0.000 . 310 596 46 ILE CD1 C 12.629 0.000 . 311 596 46 ILE N N 122.492 0.000 . 312 597 47 THR H H 8.098 0.000 . 313 597 47 THR HA H 4.180 0.000 . 314 597 47 THR HB H 3.682 0.000 . 315 597 47 THR CA C 61.830 0.000 . 316 597 47 THR CB C 69.735 0.000 . 317 597 47 THR CG2 C 21.670 0.000 . 318 597 47 THR N N 117.935 0.000 . 319 598 48 GLN H H 8.297 0.000 . 320 598 48 GLN HA H 4.171 0.000 . 321 598 48 GLN HB2 H 1.854 0.000 . 322 598 48 GLN HB3 H 1.854 0.000 . 323 598 48 GLN CA C 56.108 0.000 . 324 598 48 GLN CB C 29.552 0.000 . 325 598 48 GLN CG C 33.802 0.000 . 326 598 48 GLN N N 122.704 0.000 . 327 599 49 ALA H H 8.281 0.000 . 328 599 49 ALA HA H 4.097 0.000 . 329 599 49 ALA HB H 1.290 0.000 . 330 599 49 ALA CA C 52.824 0.000 . 331 599 49 ALA CB C 19.043 0.000 . 332 599 49 ALA N N 125.068 0.000 . 333 600 50 GLN H H 8.250 0.000 . 334 600 50 GLN HA H 4.125 0.000 . 335 600 50 GLN HB2 H 1.863 0.000 . 336 600 50 GLN HB3 H 1.863 0.000 . 337 600 50 GLN CA C 56.211 0.000 . 338 600 50 GLN CB C 29.243 0.000 . 339 600 50 GLN CG C 33.802 0.000 . 340 600 50 GLN N N 119.228 0.000 . 341 601 51 GLU H H 8.342 0.000 . 342 601 51 GLU HA H 4.134 0.000 . 343 601 51 GLU HB2 H 1.872 0.000 . 344 601 51 GLU HB3 H 1.872 0.000 . 345 601 51 GLU CA C 56.955 0.000 . 346 601 51 GLU CB C 30.093 0.000 . 347 601 51 GLU CG C 36.198 0.000 . 348 601 51 GLU N N 121.773 0.000 . 349 602 52 GLU H H 8.283 0.000 . 350 602 52 GLU HA H 4.116 0.000 . 351 602 52 GLU HB2 H 1.844 0.000 . 352 602 52 GLU HB3 H 1.844 0.000 . 353 602 52 GLU CA C 56.570 0.000 . 354 602 52 GLU CB C 29.992 0.000 . 355 602 52 GLU CG C 36.120 0.000 . 356 602 52 GLU N N 121.358 0.000 . 357 603 53 LEU H H 8.084 0.000 . 358 603 53 LEU HA H 4.245 0.000 . 359 603 53 LEU HB2 H 1.466 0.000 . 360 603 53 LEU HB3 H 1.466 0.000 . 361 603 53 LEU CA C 54.818 0.000 . 362 603 53 LEU CB C 42.273 0.000 . 363 603 53 LEU CG C 26.693 0.000 . 364 603 53 LEU CD1 C 24.761 0.000 . 365 603 53 LEU CD2 C 23.448 0.000 . 366 603 53 LEU N N 122.702 0.000 . 367 604 54 SER H H 8.117 0.000 . 368 604 54 SER CA C 56.365 0.000 . 369 604 54 SER CB C 63.724 0.000 . 370 604 54 SER N N 117.283 0.000 . 371 605 55 PRO HA H 4.319 0.000 . 372 605 55 PRO HB2 H 1.798 0.000 . 373 605 55 PRO HB3 H 2.158 0.000 . 374 605 55 PRO CA C 63.549 0.000 . 375 605 55 PRO CB C 32.025 0.000 . 376 605 55 PRO CG C 27.157 0.000 . 377 605 55 PRO CD C 50.725 0.000 . 378 606 56 CYS H H 8.255 0.000 . 379 606 56 CYS HA H 4.310 0.000 . 380 606 56 CYS HB2 H 2.758 0.000 . 381 606 56 CYS HB3 H 2.758 0.000 . 382 606 56 CYS CA C 58.546 0.000 . 383 606 56 CYS CB C 27.466 0.000 . 384 606 56 CYS N N 118.362 0.000 . 385 607 57 LEU H H 8.083 0.000 . 386 607 57 LEU HA H 4.319 0.000 . 387 607 57 LEU HB2 H 1.494 0.000 . 388 607 57 LEU HB3 H 1.494 0.000 . 389 607 57 LEU CA C 55.005 0.000 . 390 607 57 LEU CB C 42.766 0.000 . 391 607 57 LEU CG C 26.925 0.000 . 392 607 57 LEU CD1 C 25.070 0.000 . 393 607 57 LEU CD2 C 23.216 0.000 . 394 607 57 LEU N N 123.774 0.000 . 395 608 58 THR H H 7.820 0.000 . 396 608 58 THR CA C 59.905 0.000 . 397 608 58 THR CB C 69.039 0.000 . 398 608 58 THR N N 114.184 0.000 . 399 609 59 PRO HA H 4.125 0.000 . 400 609 59 PRO HB2 H 2.223 0.000 . 401 609 59 PRO HB3 H 1.817 0.000 . 402 609 59 PRO CA C 65.216 0.000 . 403 609 59 PRO CB C 31.793 0.000 . 404 609 59 PRO CG C 27.466 0.000 . 405 609 59 PRO CD C 50.416 0.000 . 406 610 60 ALA H H 8.243 0.000 . 407 610 60 ALA HA H 4.042 0.000 . 408 610 60 ALA HB H 1.281 0.000 . 409 610 60 ALA CA C 54.261 0.000 . 410 610 60 ALA CB C 18.425 0.000 . 411 610 60 ALA N N 120.823 0.000 . 412 611 61 ALA H H 7.877 0.000 . 413 611 61 ALA HA H 4.033 0.000 . 414 611 61 ALA HB H 1.355 0.000 . 415 611 61 ALA CA C 54.235 0.000 . 416 611 61 ALA CB C 18.579 0.000 . 417 611 61 ALA N N 121.920 0.000 . 418 612 62 ARG H H 8.305 0.000 . 419 612 62 ARG HA H 3.959 0.000 . 420 612 62 ARG HB2 H 1.641 0.000 . 421 612 62 ARG HB3 H 1.641 0.000 . 422 612 62 ARG CA C 58.392 0.000 . 423 612 62 ARG CB C 30.093 0.000 . 424 612 62 ARG CG C 27.388 0.000 . 425 612 62 ARG CD C 43.384 0.000 . 426 612 62 ARG N N 119.968 0.000 . 427 613 63 ALA H H 7.925 0.000 . 428 613 63 ALA HA H 4.088 0.000 . 429 613 63 ALA HB H 1.346 0.000 . 430 613 63 ALA CA C 54.235 0.000 . 431 613 63 ALA CB C 18.270 0.000 . 432 613 63 ALA N N 122.142 0.000 . 433 614 64 ARG H H 7.821 0.000 . 434 614 64 ARG HA H 4.033 0.000 . 435 614 64 ARG HB2 H 1.706 0.000 . 436 614 64 ARG HB3 H 1.706 0.000 . 437 614 64 ARG CA C 58.007 0.000 . 438 614 64 ARG CB C 30.325 0.000 . 439 614 64 ARG CG C 27.388 0.000 . 440 614 64 ARG CD C 43.384 0.000 . 441 614 64 ARG N N 118.857 0.000 . 442 615 65 ALA H H 7.884 0.000 . 443 615 65 ALA HA H 4.097 0.000 . 444 615 65 ALA HB H 1.281 0.000 . 445 615 65 ALA CA C 54.081 0.000 . 446 615 65 ALA CB C 18.270 0.000 . 447 615 65 ALA N N 122.833 0.000 . 448 616 66 TRP H H 8.080 0.000 . 449 616 66 TRP HA H 4.374 0.000 . 450 616 66 TRP HB2 H 3.192 0.000 . 451 616 66 TRP HB3 H 3.192 0.000 . 452 616 66 TRP CA C 58.802 0.000 . 453 616 66 TRP CB C 29.166 0.000 . 454 616 66 TRP N N 119.260 0.000 . 455 617 67 ALA H H 7.834 0.000 . 456 617 67 ALA HA H 3.959 0.000 . 457 617 67 ALA HB H 1.290 0.000 . 458 617 67 ALA CA C 53.979 0.000 . 459 617 67 ALA CB C 18.502 0.000 . 460 617 67 ALA N N 122.096 0.000 . 461 618 68 ARG H H 7.705 0.000 . 462 618 68 ARG HA H 4.033 0.000 . 463 618 68 ARG HB2 H 1.715 0.000 . 464 618 68 ARG HB3 H 1.715 0.000 . 465 618 68 ARG CA C 57.314 0.000 . 466 618 68 ARG CB C 30.325 0.000 . 467 618 68 ARG CG C 27.234 0.000 . 468 618 68 ARG CD C 43.384 0.000 . 469 618 68 ARG N N 117.628 0.000 . 470 619 69 LEU H H 7.716 0.000 . 471 619 69 LEU HA H 4.153 0.000 . 472 619 69 LEU HB2 H 1.521 0.000 . 473 619 69 LEU HB3 H 1.521 0.000 . 474 619 69 LEU CA C 55.826 0.000 . 475 619 69 LEU CB C 42.148 0.000 . 476 619 69 LEU CG C 26.770 0.000 . 477 619 69 LEU CD1 C 24.761 0.000 . 478 619 69 LEU CD2 C 23.447 0.000 . 479 619 69 LEU N N 120.660 0.000 . 480 620 70 ARG H H 7.878 0.000 . 481 620 70 ARG HA H 4.023 0.000 . 482 620 70 ARG HB2 H 1.521 0.000 . 483 620 70 ARG HB3 H 1.521 0.000 . 484 620 70 ARG CA C 56.493 0.000 . 485 620 70 ARG CB C 30.248 0.000 . 486 620 70 ARG CG C 26.770 0.000 . 487 620 70 ARG CD C 43.152 0.000 . 488 620 70 ARG N N 119.571 0.000 . 489 621 71 ASN H H 8.044 0.000 . 490 621 71 ASN CA C 53.260 0.000 . 491 621 71 ASN CB C 38.593 0.000 . 492 621 71 ASN N N 118.221 0.000 . stop_ save_