data_25720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Regnase-1 C-terminal domain ; _BMRB_accession_number 25720 _BMRB_flat_file_name bmr25720.str _Entry_type original _Submission_date 2015-07-18 _Accession_date 2015-07-27 _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 Yokogawa Mariko . . 2 Tsushima Takashi . . 3 Noda Nobuo N. . 4 Kumeta Hiroyuki . . 5 Adachi Wakana . . 6 Enokizono Yoshiaki . . 7 Yamashita Kazuo . . 8 Standley Daron M. . 9 Takeuchi Osamu . . 10 Akira Shizuo . . 11 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 350 "13C chemical shifts" 268 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25718 'Regnase-1 N-terminal domain' 25719 'Regnase-1 Zinc finger domain' stop_ _Original_release_date 2016-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the regulation of enzymatic activity of Regnase-1 by domain-domain interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26927947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yokogawa Mariko . . 2 Tsushima Takashi . . 3 Noda Nobuo N. . 4 Kumeta Hiroyuki . . 5 Adachi Wakana . . 6 Enokizono Yoshiaki . . 7 Yamashita Kazuo . . 8 Standley Daron M. . 9 Takeuchi Osamu . . 10 Akira Shizuo . . 11 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22324 _Page_last 22324 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Regnase-1 C-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6383.458 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GPHMGDLAKERAGVYTKLCG VFPPHLVEAVMRRFPQLLDP QQLAAEILSYKSQHLSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 540 GLY 2 541 PRO 3 542 HIS 4 543 MET 5 544 GLY 6 545 ASP 7 546 LEU 8 547 ALA 9 548 LYS 10 549 GLU 11 550 ARG 12 551 ALA 13 552 GLY 14 553 VAL 15 554 TYR 16 555 THR 17 556 LYS 18 557 LEU 19 558 CYS 20 559 GLY 21 560 VAL 22 561 PHE 23 562 PRO 24 563 PRO 25 564 HIS 26 565 LEU 27 566 VAL 28 567 GLU 29 568 ALA 30 569 VAL 31 570 MET 32 571 ARG 33 572 ARG 34 573 PHE 35 574 PRO 36 575 GLN 37 576 LEU 38 577 LEU 39 578 ASP 40 579 PRO 41 580 GLN 42 581 GLN 43 582 LEU 44 583 ALA 45 584 ALA 46 585 GLU 47 586 ILE 48 587 LEU 49 588 SER 50 589 TYR 51 590 LYS 52 591 SER 53 592 GLN 54 593 HIS 55 594 LEU 56 595 SER 57 596 GLU 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 $entity Mouse 10090 Eukaryota Metazoa Mus musculus 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 $entity 'recombinant technology' . Escherichia coli . pGEX6p 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 $entity 2.3 mM '[U-99% 13C; U-99% 15N]' DSS 10 '% v/v' 'natural abundance' D2O 20 uL [U-2H] HEPES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6,1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2008 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'Masashi Yokochi' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_rnmrtk _Saveframe_category software _Name rnmrtk _Version . loop_ _Vendor _Address _Electronic_address 'JC Hoch and AS Sterm' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_pegasus600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_(HCA)CO(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_HbCbCgCdHd_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $sample_1 save_ save_2D_HbCbCgCdCeHe_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_Aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY Aliphatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_Aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY Aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 170 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Olivia stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D (HCA)CO(CA)NH' '3D HNCO' '3D 1H-13C NOESY aromatic' 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 entity _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 1 540 1 GLY HA2 H 4.044 0.001 . 2 540 1 GLY HA3 H 4.044 0.001 . 3 540 1 GLY CA C 43.435 0.01 . 4 541 2 PRO HA H 4.522 0.001 . 5 541 2 PRO HB2 H 2.330 0.001 . 6 541 2 PRO HB3 H 1.911 0.001 . 7 541 2 PRO HG2 H 2.059 0.001 . 8 541 2 PRO HG3 H 1.999 0.001 . 9 541 2 PRO HD2 H 3.618 0.001 . 10 541 2 PRO HD3 H 3.618 0.001 . 11 541 2 PRO C C 176.657 0.01 . 12 541 2 PRO CA C 63.068 0.01 . 13 541 2 PRO CB C 32.427 0.01 . 14 541 2 PRO CG C 27.056 0.01 . 15 541 2 PRO CD C 49.699 0.01 . 16 542 3 HIS H H 8.743 0.001 . 17 542 3 HIS HA H 4.728 0.001 . 18 542 3 HIS HB2 H 3.283 0.001 . 19 542 3 HIS HB3 H 3.234 0.001 . 20 542 3 HIS HD2 H 7.254 0.001 . 21 542 3 HIS HE1 H 8.288 0.001 . 22 542 3 HIS C C 175.238 0.01 . 23 542 3 HIS CA C 56.021 0.01 . 24 542 3 HIS CB C 29.922 0.01 . 25 542 3 HIS CD2 C 120.089 0.01 . 26 542 3 HIS CE1 C 137.580 0.01 . 27 542 3 HIS N N 120.098 0.03 . 28 543 4 MET H H 8.546 0.001 . 29 543 4 MET HA H 4.507 0.001 . 30 543 4 MET HB2 H 2.130 0.001 . 31 543 4 MET HB3 H 2.056 0.001 . 32 543 4 MET HG2 H 2.635 0.001 . 33 543 4 MET HG3 H 2.559 0.001 . 34 543 4 MET HE H 2.133 0.001 . 35 543 4 MET C C 176.770 0.01 . 36 543 4 MET CA C 55.942 0.01 . 37 543 4 MET CB C 32.832 0.01 . 38 543 4 MET CG C 32.030 0.01 . 39 543 4 MET CE C 17.030 0.01 . 40 543 4 MET N N 122.677 0.03 . 41 544 5 GLY H H 8.547 0.001 . 42 544 5 GLY HA2 H 4.026 0.001 . 43 544 5 GLY HA3 H 4.026 0.001 . 44 544 5 GLY C C 174.076 0.01 . 45 544 5 GLY CA C 45.535 0.01 . 46 544 5 GLY N N 110.158 0.03 . 47 545 6 ASP H H 8.329 0.001 . 48 545 6 ASP HA H 4.652 0.001 . 49 545 6 ASP HB2 H 2.857 0.001 . 50 545 6 ASP HB3 H 2.723 0.001 . 51 545 6 ASP C C 177.117 0.01 . 52 545 6 ASP CA C 54.923 0.01 . 53 545 6 ASP CB C 41.081 0.01 . 54 545 6 ASP N N 120.935 0.03 . 55 546 7 LEU H H 8.367 0.001 . 56 546 7 LEU HA H 4.289 0.001 . 57 546 7 LEU HB2 H 1.746 0.001 . 58 546 7 LEU HB3 H 1.682 0.001 . 59 546 7 LEU HG H 1.681 0.001 . 60 546 7 LEU HD1 H 0.967 0.001 . 61 546 7 LEU HD2 H 0.916 0.001 . 62 546 7 LEU C C 178.116 0.01 . 63 546 7 LEU CA C 57.050 0.01 . 64 546 7 LEU CB C 41.920 0.01 . 65 546 7 LEU CG C 27.145 0.01 . 66 546 7 LEU CD1 C 24.895 0.01 . 67 546 7 LEU CD2 C 24.136 0.01 . 68 546 7 LEU N N 123.845 0.03 . 69 547 8 ALA H H 8.206 0.001 . 70 547 8 ALA HA H 4.159 0.001 . 71 547 8 ALA HB H 1.524 0.001 . 72 547 8 ALA C C 180.596 0.01 . 73 547 8 ALA CA C 54.963 0.01 . 74 547 8 ALA CB C 18.410 0.01 . 75 547 8 ALA N N 121.881 0.03 . 76 548 9 LYS H H 8.146 0.001 . 77 548 9 LYS HA H 4.166 0.001 . 78 548 9 LYS HB2 H 1.969 0.001 . 79 548 9 LYS HB3 H 1.969 0.001 . 80 548 9 LYS HG2 H 1.600 0.001 . 81 548 9 LYS HG3 H 1.482 0.001 . 82 548 9 LYS HD2 H 1.773 0.001 . 83 548 9 LYS HD3 H 1.773 0.001 . 84 548 9 LYS HE2 H 3.067 0.001 . 85 548 9 LYS HE3 H 3.067 0.001 . 86 548 9 LYS C C 179.449 0.01 . 87 548 9 LYS CA C 59.141 0.01 . 88 548 9 LYS CB C 32.491 0.01 . 89 548 9 LYS CG C 25.225 0.01 . 90 548 9 LYS CD C 29.366 0.01 . 91 548 9 LYS CE C 42.183 0.01 . 92 548 9 LYS N N 119.751 0.03 . 93 549 10 GLU H H 8.539 0.001 . 94 549 10 GLU HA H 4.222 0.001 . 95 549 10 GLU HB2 H 2.189 0.001 . 96 549 10 GLU HB3 H 2.189 0.001 . 97 549 10 GLU HG2 H 2.403 0.001 . 98 549 10 GLU HG3 H 2.403 0.001 . 99 549 10 GLU C C 179.495 0.01 . 100 549 10 GLU CA C 59.313 0.01 . 101 549 10 GLU CB C 29.474 0.01 . 102 549 10 GLU CG C 36.300 0.01 . 103 549 10 GLU N N 121.677 0.03 . 104 550 11 ARG H H 8.671 0.001 . 105 550 11 ARG HA H 3.904 0.001 . 106 550 11 ARG HB2 H 1.961 0.001 . 107 550 11 ARG HB3 H 1.889 0.001 . 108 550 11 ARG HG2 H 1.766 0.001 . 109 550 11 ARG HG3 H 1.629 0.001 . 110 550 11 ARG HD2 H 3.203 0.001 . 111 550 11 ARG HD3 H 3.203 0.001 . 112 550 11 ARG HE H 7.425 0.001 . 113 550 11 ARG C C 177.602 0.01 . 114 550 11 ARG CA C 59.656 0.01 . 115 550 11 ARG CB C 30.179 0.01 . 116 550 11 ARG CG C 28.302 0.01 . 117 550 11 ARG CD C 43.392 0.01 . 118 550 11 ARG CZ C 159.678 0.01 . 119 550 11 ARG N N 119.928 0.03 . 120 550 11 ARG NE N 84.565 0.03 . 121 551 12 ALA H H 7.995 0.001 . 122 551 12 ALA HA H 4.271 0.001 . 123 551 12 ALA HB H 1.576 0.001 . 124 551 12 ALA C C 180.678 0.01 . 125 551 12 ALA CA C 55.224 0.01 . 126 551 12 ALA CB C 18.058 0.01 . 127 551 12 ALA N N 121.418 0.03 . 128 552 13 GLY H H 8.130 0.001 . 129 552 13 GLY HA2 H 4.093 0.001 . 130 552 13 GLY HA3 H 4.034 0.001 . 131 552 13 GLY C C 176.364 0.01 . 132 552 13 GLY CA C 47.264 0.01 . 133 552 13 GLY N N 106.609 0.03 . 134 553 14 VAL H H 8.013 0.001 . 135 553 14 VAL HA H 3.724 0.001 . 136 553 14 VAL HB H 2.246 0.001 . 137 553 14 VAL HG1 H 1.240 0.001 . 138 553 14 VAL HG2 H 0.988 0.001 . 139 553 14 VAL C C 177.093 0.01 . 140 553 14 VAL CA C 66.952 0.01 . 141 553 14 VAL CB C 32.078 0.01 . 142 553 14 VAL CG1 C 23.899 0.01 . 143 553 14 VAL CG2 C 21.893 0.01 . 144 553 14 VAL N N 123.365 0.03 . 145 554 15 TYR H H 8.466 0.001 . 146 554 15 TYR HA H 4.151 0.001 . 147 554 15 TYR HB2 H 3.330 0.001 . 148 554 15 TYR HB3 H 3.052 0.001 . 149 554 15 TYR HD1 H 7.204 0.001 . 150 554 15 TYR HD2 H 7.204 0.001 . 151 554 15 TYR HE1 H 6.727 0.001 . 152 554 15 TYR HE2 H 6.727 0.001 . 153 554 15 TYR C C 177.675 0.01 . 154 554 15 TYR CA C 62.103 0.01 . 155 554 15 TYR CB C 38.332 0.01 . 156 554 15 TYR CD1 C 133.562 0.01 . 157 554 15 TYR CD2 C 133.562 0.01 . 158 554 15 TYR CE1 C 118.638 0.01 . 159 554 15 TYR CE2 C 118.638 0.01 . 160 554 15 TYR N N 121.204 0.03 . 161 555 16 THR H H 8.349 0.001 . 162 555 16 THR HA H 3.710 0.001 . 163 555 16 THR HB H 4.371 0.001 . 164 555 16 THR HG2 H 1.344 0.001 . 165 555 16 THR C C 177.299 0.01 . 166 555 16 THR CA C 67.315 0.01 . 167 555 16 THR CB C 68.936 0.01 . 168 555 16 THR CG2 C 21.913 0.01 . 169 555 16 THR N N 116.248 0.03 . 170 556 17 LYS H H 7.929 0.001 . 171 556 17 LYS HA H 3.946 0.001 . 172 556 17 LYS HB2 H 1.685 0.001 . 173 556 17 LYS HB3 H 1.685 0.001 . 174 556 17 LYS HG2 H 1.710 0.001 . 175 556 17 LYS HG3 H 1.521 0.001 . 176 556 17 LYS HD2 H 1.890 0.001 . 177 556 17 LYS HD3 H 1.621 0.001 . 178 556 17 LYS HE2 H 3.025 0.001 . 179 556 17 LYS HE3 H 3.025 0.001 . 180 556 17 LYS C C 180.830 0.01 . 181 556 17 LYS CA C 59.729 0.01 . 182 556 17 LYS CB C 32.545 0.01 . 183 556 17 LYS CG C 26.029 0.01 . 184 556 17 LYS CD C 29.250 0.01 . 185 556 17 LYS CE C 42.362 0.01 . 186 556 17 LYS N N 120.916 0.03 . 187 557 18 LEU H H 8.593 0.001 . 188 557 18 LEU HA H 4.023 0.001 . 189 557 18 LEU HB2 H 2.139 0.001 . 190 557 18 LEU HB3 H 1.370 0.001 . 191 557 18 LEU HG H 1.795 0.001 . 192 557 18 LEU HD1 H 1.033 0.001 . 193 557 18 LEU HD2 H 0.962 0.001 . 194 557 18 LEU C C 179.910 0.01 . 195 557 18 LEU CA C 58.239 0.01 . 196 557 18 LEU CB C 43.218 0.01 . 197 557 18 LEU CG C 27.728 0.01 . 198 557 18 LEU CD1 C 23.146 0.01 . 199 557 18 LEU CD2 C 28.617 0.01 . 200 557 18 LEU N N 120.367 0.03 . 201 558 19 CYS H H 8.233 0.001 . 202 558 19 CYS HA H 4.895 0.001 . 203 558 19 CYS HB2 H 2.879 0.001 . 204 558 19 CYS HB3 H 2.750 0.001 . 205 558 19 CYS HG H 2.016 0.001 . 206 558 19 CYS C C 175.287 0.01 . 207 558 19 CYS CA C 62.182 0.01 . 208 558 19 CYS CB C 26.997 0.01 . 209 558 19 CYS N N 118.220 0.03 . 210 559 20 GLY H H 7.522 0.001 . 211 559 20 GLY HA2 H 4.103 0.001 . 212 559 20 GLY HA3 H 3.867 0.001 . 213 559 20 GLY C C 173.106 0.01 . 214 559 20 GLY CA C 46.037 0.01 . 215 559 20 GLY N N 105.334 0.03 . 216 560 21 VAL H H 7.218 0.001 . 217 560 21 VAL HA H 3.763 0.001 . 218 560 21 VAL HB H 1.532 0.001 . 219 560 21 VAL HG1 H 0.683 0.001 . 220 560 21 VAL HG2 H -0.100 0.001 . 221 560 21 VAL C C 173.393 0.01 . 222 560 21 VAL CA C 63.239 0.01 . 223 560 21 VAL CB C 35.199 0.01 . 224 560 21 VAL CG1 C 23.224 0.01 . 225 560 21 VAL CG2 C 21.324 0.01 . 226 560 21 VAL N N 117.434 0.03 . 227 561 22 PHE H H 8.333 0.001 . 228 561 22 PHE HA H 4.939 0.001 . 229 561 22 PHE HB2 H 2.860 0.001 . 230 561 22 PHE HB3 H 2.418 0.001 . 231 561 22 PHE HD1 H 7.397 0.001 . 232 561 22 PHE HD2 H 7.397 0.001 . 233 561 22 PHE HE1 H 7.157 0.001 . 234 561 22 PHE HE2 H 7.157 0.001 . 235 561 22 PHE HZ H 7.154 0.001 . 236 561 22 PHE C C 172.117 0.01 . 237 561 22 PHE CA C 54.990 0.01 . 238 561 22 PHE CB C 41.239 0.01 . 239 561 22 PHE CD1 C 133.469 0.01 . 240 561 22 PHE CD2 C 133.469 0.01 . 241 561 22 PHE CE1 C 130.102 0.01 . 242 561 22 PHE CE2 C 130.102 0.01 . 243 561 22 PHE CZ C 129.758 0.01 . 244 561 22 PHE N N 116.627 0.03 . 245 562 23 PRO HB2 H 1.834 0.001 . 246 562 23 PRO HB3 H 2.653 0.001 . 247 562 23 PRO HG2 H 2.277 0.001 . 248 562 23 PRO HD2 H 4.069 0.001 . 249 562 23 PRO HD3 H 3.666 0.001 . 250 562 23 PRO CB C 32.412 0.01 . 251 562 23 PRO CG C 28.112 0.01 . 252 562 23 PRO CD C 50.549 0.01 . 253 563 24 PRO HA H 4.426 0.001 . 254 563 24 PRO HB2 H 2.167 0.001 . 255 563 24 PRO HB3 H 2.694 0.001 . 256 563 24 PRO HG2 H 2.339 0.001 . 257 563 24 PRO HG3 H 2.037 0.001 . 258 563 24 PRO HD2 H 4.234 0.001 . 259 563 24 PRO HD3 H 4.010 0.001 . 260 563 24 PRO C C 178.231 0.01 . 261 563 24 PRO CA C 66.033 0.01 . 262 563 24 PRO CB C 32.646 0.01 . 263 563 24 PRO CG C 27.847 0.01 . 264 563 24 PRO CD C 51.279 0.01 . 265 564 25 HIS H H 8.599 0.001 . 266 564 25 HIS HA H 4.574 0.001 . 267 564 25 HIS HB2 H 3.310 0.001 . 268 564 25 HIS HB3 H 3.228 0.001 . 269 564 25 HIS HD2 H 7.189 0.001 . 270 564 25 HIS HE1 H 8.077 0.001 . 271 564 25 HIS C C 178.456 0.01 . 272 564 25 HIS CA C 59.283 0.01 . 273 564 25 HIS CB C 28.889 0.01 . 274 564 25 HIS CD2 C 119.384 0.01 . 275 564 25 HIS CE1 C 138.706 0.01 . 276 564 25 HIS N N 113.418 0.03 . 277 565 26 LEU H H 6.986 0.001 . 278 565 26 LEU HA H 4.069 0.001 . 279 565 26 LEU HB2 H 1.698 0.001 . 280 565 26 LEU HB3 H 1.408 0.001 . 281 565 26 LEU HG H 1.165 0.001 . 282 565 26 LEU HD1 H 0.978 0.001 . 283 565 26 LEU HD2 H 0.931 0.001 . 284 565 26 LEU C C 177.647 0.01 . 285 565 26 LEU CA C 56.798 0.01 . 286 565 26 LEU CB C 42.437 0.01 . 287 565 26 LEU CG C 26.969 0.01 . 288 565 26 LEU CD1 C 25.048 0.01 . 289 565 26 LEU CD2 C 23.511 0.01 . 290 565 26 LEU N N 121.397 0.03 . 291 566 27 VAL H H 7.378 0.001 . 292 566 27 VAL HA H 3.202 0.001 . 293 566 27 VAL HB H 2.173 0.001 . 294 566 27 VAL HG1 H 0.992 0.001 . 295 566 27 VAL HG2 H 0.869 0.001 . 296 566 27 VAL C C 178.100 0.01 . 297 566 27 VAL CA C 66.837 0.01 . 298 566 27 VAL CB C 31.902 0.01 . 299 566 27 VAL CG1 C 24.180 0.01 . 300 566 27 VAL CG2 C 23.440 0.01 . 301 566 27 VAL N N 118.805 0.03 . 302 567 28 GLU H H 8.787 0.001 . 303 567 28 GLU HA H 3.950 0.001 . 304 567 28 GLU HB2 H 2.244 0.001 . 305 567 28 GLU HB3 H 2.078 0.001 . 306 567 28 GLU HG2 H 2.496 0.001 . 307 567 28 GLU HG3 H 2.331 0.001 . 308 567 28 GLU C C 178.367 0.01 . 309 567 28 GLU CA C 59.647 0.01 . 310 567 28 GLU CB C 29.836 0.01 . 311 567 28 GLU CG C 36.702 0.01 . 312 567 28 GLU N N 117.532 0.03 . 313 568 29 ALA H H 7.327 0.001 . 314 568 29 ALA HA H 3.977 0.001 . 315 568 29 ALA HB H 1.340 0.001 . 316 568 29 ALA C C 180.553 0.01 . 317 568 29 ALA CA C 55.183 0.01 . 318 568 29 ALA CB C 17.972 0.01 . 319 568 29 ALA N N 119.136 0.03 . 320 569 30 VAL H H 7.694 0.001 . 321 569 30 VAL HA H 3.611 0.001 . 322 569 30 VAL HB H 1.843 0.001 . 323 569 30 VAL HG1 H 0.950 0.001 . 324 569 30 VAL HG2 H 0.762 0.001 . 325 569 30 VAL C C 177.821 0.01 . 326 569 30 VAL CA C 66.573 0.01 . 327 569 30 VAL CB C 31.344 0.01 . 328 569 30 VAL CG1 C 22.286 0.01 . 329 569 30 VAL CG2 C 24.238 0.01 . 330 569 30 VAL N N 117.417 0.03 . 331 570 31 MET H H 8.689 0.001 . 332 570 31 MET HA H 4.023 0.001 . 333 570 31 MET HB2 H 2.242 0.001 . 334 570 31 MET HB3 H 1.989 0.001 . 335 570 31 MET HG2 H 2.954 0.001 . 336 570 31 MET HG3 H 2.529 0.001 . 337 570 31 MET HE H 2.191 0.001 . 338 570 31 MET C C 178.707 0.01 . 339 570 31 MET CA C 60.668 0.01 . 340 570 31 MET CB C 32.661 0.01 . 341 570 31 MET CG C 34.367 0.01 . 342 570 31 MET CE C 16.757 0.01 . 343 570 31 MET N N 119.233 0.03 . 344 571 32 ARG H H 7.736 0.001 . 345 571 32 ARG HA H 4.074 0.001 . 346 571 32 ARG HB2 H 1.909 0.001 . 347 571 32 ARG HB3 H 1.829 0.001 . 348 571 32 ARG HG2 H 1.800 0.001 . 349 571 32 ARG HG3 H 1.639 0.001 . 350 571 32 ARG HD2 H 3.206 0.001 . 351 571 32 ARG HD3 H 3.206 0.001 . 352 571 32 ARG HE H 7.428 0.001 . 353 571 32 ARG C C 177.978 0.01 . 354 571 32 ARG CA C 58.627 0.01 . 355 571 32 ARG CB C 30.350 0.01 . 356 571 32 ARG CG C 27.940 0.01 . 357 571 32 ARG CD C 43.616 0.01 . 358 571 32 ARG CZ C 159.628 0.01 . 359 571 32 ARG N N 116.087 0.03 . 360 571 32 ARG NE N 84.854 0.03 . 361 572 33 ARG H H 7.257 0.001 . 362 572 33 ARG HA H 3.957 0.001 . 363 572 33 ARG HB2 H 1.741 0.001 . 364 572 33 ARG HB3 H 1.582 0.001 . 365 572 33 ARG HG2 H 1.440 0.001 . 366 572 33 ARG HG3 H 1.190 0.001 . 367 572 33 ARG HD2 H 3.055 0.001 . 368 572 33 ARG HD3 H 3.055 0.001 . 369 572 33 ARG HE H 7.257 0.001 . 370 572 33 ARG C C 175.737 0.01 . 371 572 33 ARG CA C 57.700 0.01 . 372 572 33 ARG CB C 30.837 0.01 . 373 572 33 ARG CG C 27.635 0.01 . 374 572 33 ARG CD C 43.516 0.01 . 375 572 33 ARG CZ C 159.569 0.01 . 376 572 33 ARG N N 118.791 0.03 . 377 572 33 ARG NE N 84.685 0.03 . 378 573 34 PHE H H 7.547 0.001 . 379 573 34 PHE HA H 5.109 0.001 . 380 573 34 PHE HB2 H 3.156 0.001 . 381 573 34 PHE HB3 H 2.857 0.001 . 382 573 34 PHE HD1 H 7.393 0.001 . 383 573 34 PHE HD2 H 7.393 0.001 . 384 573 34 PHE HE1 H 7.323 0.001 . 385 573 34 PHE HE2 H 7.323 0.001 . 386 573 34 PHE HZ H 7.276 0.001 . 387 573 34 PHE C C 174.244 0.01 . 388 573 34 PHE CA C 55.178 0.01 . 389 573 34 PHE CB C 39.703 0.01 . 390 573 34 PHE CD1 C 132.375 0.01 . 391 573 34 PHE CD2 C 132.375 0.01 . 392 573 34 PHE CE1 C 130.780 0.01 . 393 573 34 PHE CE2 C 130.780 0.01 . 394 573 34 PHE CZ C 129.808 0.01 . 395 573 34 PHE N N 116.580 0.03 . 396 574 35 PRO HA H 4.634 0.001 . 397 574 35 PRO HB2 H 2.044 0.001 . 398 574 35 PRO HB3 H 2.342 0.001 . 399 574 35 PRO HG2 H 2.059 0.001 . 400 574 35 PRO HG3 H 1.968 0.001 . 401 574 35 PRO HD2 H 3.651 0.001 . 402 574 35 PRO HD3 H 3.389 0.001 . 403 574 35 PRO C C 177.428 0.01 . 404 574 35 PRO CA C 64.843 0.01 . 405 574 35 PRO CB C 32.189 0.01 . 406 574 35 PRO CG C 27.365 0.01 . 407 574 35 PRO CD C 50.395 0.01 . 408 575 36 GLN H H 8.854 0.001 . 409 575 36 GLN HA H 4.483 0.001 . 410 575 36 GLN HB2 H 2.340 0.001 . 411 575 36 GLN HB3 H 2.070 0.001 . 412 575 36 GLN HG2 H 2.485 0.001 . 413 575 36 GLN HG3 H 2.359 0.001 . 414 575 36 GLN HE21 H 6.946 0.001 . 415 575 36 GLN HE22 H 7.643 0.001 . 416 575 36 GLN C C 175.741 0.01 . 417 575 36 GLN CA C 55.387 0.01 . 418 575 36 GLN CB C 28.737 0.01 . 419 575 36 GLN CG C 34.330 0.01 . 420 575 36 GLN CD C 180.681 0.01 . 421 575 36 GLN N N 115.442 0.03 . 422 575 36 GLN NE2 N 111.905 0.03 . 423 576 37 LEU H H 7.534 0.001 . 424 576 37 LEU HA H 4.460 0.001 . 425 576 37 LEU HB2 H 1.852 0.001 . 426 576 37 LEU HB3 H 1.695 0.001 . 427 576 37 LEU HG H 1.539 0.001 . 428 576 37 LEU HD1 H 0.930 0.001 . 429 576 37 LEU HD2 H 0.746 0.001 . 430 576 37 LEU C C 175.287 0.01 . 431 576 37 LEU CA C 55.180 0.01 . 432 576 37 LEU CB C 43.533 0.01 . 433 576 37 LEU CG C 27.363 0.01 . 434 576 37 LEU CD1 C 23.511 0.01 . 435 576 37 LEU CD2 C 24.424 0.01 . 436 576 37 LEU N N 122.503 0.03 . 437 577 38 LEU H H 8.642 0.001 . 438 577 38 LEU HA H 4.609 0.001 . 439 577 38 LEU HB2 H 1.755 0.001 . 440 577 38 LEU HB3 H 1.598 0.001 . 441 577 38 LEU HG H 1.605 0.001 . 442 577 38 LEU HD1 H 0.955 0.001 . 443 577 38 LEU HD2 H 0.857 0.001 . 444 577 38 LEU C C 175.420 0.01 . 445 577 38 LEU CA C 53.569 0.01 . 446 577 38 LEU CB C 43.988 0.01 . 447 577 38 LEU CG C 26.995 0.01 . 448 577 38 LEU CD1 C 25.596 0.01 . 449 577 38 LEU CD2 C 23.739 0.01 . 450 577 38 LEU N N 123.692 0.03 . 451 578 39 ASP H H 6.857 0.001 . 452 578 39 ASP HA H 5.008 0.001 . 453 578 39 ASP HB2 H 2.801 0.001 . 454 578 39 ASP HB3 H 2.801 0.001 . 455 578 39 ASP C C 175.312 0.01 . 456 578 39 ASP CA C 51.303 0.01 . 457 578 39 ASP CB C 42.825 0.01 . 458 578 39 ASP N N 119.443 0.03 . 459 579 40 PRO HA H 4.171 0.001 . 460 579 40 PRO HB2 H 2.243 0.001 . 461 579 40 PRO HB3 H 2.243 0.001 . 462 579 40 PRO HG2 H 2.377 0.001 . 463 579 40 PRO HG3 H 2.119 0.001 . 464 579 40 PRO HD2 H 4.461 0.001 . 465 579 40 PRO HD3 H 4.090 0.001 . 466 579 40 PRO C C 177.578 0.01 . 467 579 40 PRO CA C 65.395 0.01 . 468 579 40 PRO CB C 32.554 0.01 . 469 579 40 PRO CG C 27.603 0.01 . 470 579 40 PRO CD C 51.360 0.01 . 471 580 41 GLN H H 8.056 0.001 . 472 580 41 GLN HA H 3.692 0.001 . 473 580 41 GLN HB2 H 2.300 0.001 . 474 580 41 GLN HB3 H 2.216 0.001 . 475 580 41 GLN HG2 H 2.616 0.001 . 476 580 41 GLN HG3 H 2.178 0.001 . 477 580 41 GLN HE21 H 6.948 0.001 . 478 580 41 GLN HE22 H 7.974 0.001 . 479 580 41 GLN C C 178.727 0.01 . 480 580 41 GLN CA C 60.285 0.01 . 481 580 41 GLN CB C 29.273 0.01 . 482 580 41 GLN CG C 36.245 0.01 . 483 580 41 GLN CD C 179.831 0.01 . 484 580 41 GLN N N 115.592 0.03 . 485 580 41 GLN NE2 N 111.614 0.03 . 486 581 42 GLN H H 7.707 0.001 . 487 581 42 GLN HA H 4.149 0.001 . 488 581 42 GLN HB2 H 2.103 0.001 . 489 581 42 GLN HB3 H 2.103 0.001 . 490 581 42 GLN HG2 H 2.475 0.001 . 491 581 42 GLN HG3 H 2.402 0.001 . 492 581 42 GLN HE21 H 6.862 0.001 . 493 581 42 GLN HE22 H 7.730 0.001 . 494 581 42 GLN C C 179.356 0.01 . 495 581 42 GLN CA C 58.288 0.01 . 496 581 42 GLN CB C 29.104 0.01 . 497 581 42 GLN CG C 34.074 0.01 . 498 581 42 GLN CD C 179.040 0.01 . 499 581 42 GLN N N 119.480 0.03 . 500 581 42 GLN NE2 N 112.406 0.03 . 501 582 43 LEU H H 8.206 0.001 . 502 582 43 LEU HA H 3.730 0.001 . 503 582 43 LEU HB2 H 1.890 0.001 . 504 582 43 LEU HB3 H 1.112 0.001 . 505 582 43 LEU HG H 1.457 0.001 . 506 582 43 LEU HD1 H 0.850 0.001 . 507 582 43 LEU HD2 H 0.800 0.001 . 508 582 43 LEU C C 178.417 0.01 . 509 582 43 LEU CA C 58.358 0.01 . 510 582 43 LEU CB C 42.977 0.01 . 511 582 43 LEU CG C 28.343 0.01 . 512 582 43 LEU CD1 C 24.397 0.01 . 513 582 43 LEU CD2 C 25.774 0.01 . 514 582 43 LEU N N 119.281 0.03 . 515 583 44 ALA H H 8.377 0.001 . 516 583 44 ALA HA H 3.748 0.001 . 517 583 44 ALA HB H 1.635 0.001 . 518 583 44 ALA C C 178.308 0.01 . 519 583 44 ALA CA C 55.420 0.01 . 520 583 44 ALA CB C 18.211 0.01 . 521 583 44 ALA N N 120.479 0.03 . 522 584 45 ALA H H 7.544 0.001 . 523 584 45 ALA HA H 4.059 0.001 . 524 584 45 ALA HB H 1.607 0.001 . 525 584 45 ALA C C 180.951 0.01 . 526 584 45 ALA CA C 55.396 0.01 . 527 584 45 ALA CB C 17.915 0.01 . 528 584 45 ALA N N 118.825 0.03 . 529 585 46 GLU H H 7.847 0.001 . 530 585 46 GLU HA H 4.365 0.001 . 531 585 46 GLU HB2 H 1.989 0.001 . 532 585 46 GLU HB3 H 1.759 0.001 . 533 585 46 GLU HG2 H 2.199 0.001 . 534 585 46 GLU HG3 H 1.341 0.001 . 535 585 46 GLU C C 180.269 0.01 . 536 585 46 GLU CA C 57.808 0.01 . 537 585 46 GLU CB C 28.722 0.01 . 538 585 46 GLU CG C 33.921 0.01 . 539 585 46 GLU N N 117.697 0.03 . 540 586 47 ILE H H 8.658 0.001 . 541 586 47 ILE HA H 3.577 0.001 . 542 586 47 ILE HB H 1.263 0.001 . 543 586 47 ILE HG12 H 1.720 0.001 . 544 586 47 ILE HG13 H 0.463 0.001 . 545 586 47 ILE HG2 H 0.149 0.001 . 546 586 47 ILE HD1 H 0.361 0.001 . 547 586 47 ILE C C 177.552 0.01 . 548 586 47 ILE CA C 65.986 0.01 . 549 586 47 ILE CB C 37.334 0.01 . 550 586 47 ILE CG1 C 29.600 0.01 . 551 586 47 ILE CG2 C 17.916 0.01 . 552 586 47 ILE CD1 C 16.275 0.01 . 553 586 47 ILE N N 123.573 0.03 . 554 587 48 LEU H H 7.933 0.001 . 555 587 48 LEU HA H 4.063 0.001 . 556 587 48 LEU HB2 H 1.939 0.001 . 557 587 48 LEU HB3 H 1.657 0.001 . 558 587 48 LEU HG H 1.927 0.001 . 559 587 48 LEU HD1 H 1.177 0.001 . 560 587 48 LEU HD2 H 1.062 0.001 . 561 587 48 LEU C C 179.811 0.01 . 562 587 48 LEU CA C 58.145 0.01 . 563 587 48 LEU CB C 41.254 0.01 . 564 587 48 LEU CG C 27.593 0.01 . 565 587 48 LEU CD1 C 23.758 0.01 . 566 587 48 LEU CD2 C 26.081 0.01 . 567 587 48 LEU N N 119.631 0.03 . 568 588 49 SER H H 7.987 0.001 . 569 588 49 SER HA H 4.369 0.001 . 570 588 49 SER HB2 H 4.056 0.001 . 571 588 49 SER HB3 H 4.056 0.001 . 572 588 49 SER C C 176.597 0.01 . 573 588 49 SER CA C 60.854 0.01 . 574 588 49 SER CB C 63.082 0.01 . 575 588 49 SER N N 114.863 0.03 . 576 589 50 TYR H H 8.423 0.001 . 577 589 50 TYR HA H 4.279 0.001 . 578 589 50 TYR HB2 H 3.170 0.001 . 579 589 50 TYR HB3 H 3.170 0.001 . 580 589 50 TYR HD1 H 7.020 0.001 . 581 589 50 TYR HD2 H 7.020 0.001 . 582 589 50 TYR HE1 H 6.647 0.001 . 583 589 50 TYR HE2 H 6.647 0.001 . 584 589 50 TYR C C 178.431 0.01 . 585 589 50 TYR CA C 61.453 0.01 . 586 589 50 TYR CB C 39.074 0.01 . 587 589 50 TYR CD1 C 133.056 0.01 . 588 589 50 TYR CD2 C 133.056 0.01 . 589 589 50 TYR CE1 C 117.849 0.01 . 590 589 50 TYR CE2 C 117.849 0.01 . 591 589 50 TYR N N 123.628 0.03 . 592 590 51 LYS H H 8.651 0.001 . 593 590 51 LYS HA H 4.115 0.001 . 594 590 51 LYS HB2 H 2.010 0.001 . 595 590 51 LYS HB3 H 2.010 0.001 . 596 590 51 LYS HG2 H 1.744 0.001 . 597 590 51 LYS HG3 H 1.568 0.001 . 598 590 51 LYS HD2 H 1.835 0.001 . 599 590 51 LYS HD3 H 1.750 0.001 . 600 590 51 LYS HE2 H 3.117 0.001 . 601 590 51 LYS HE3 H 3.117 0.001 . 602 590 51 LYS C C 178.057 0.01 . 603 590 51 LYS CA C 58.933 0.01 . 604 590 51 LYS CB C 32.760 0.01 . 605 590 51 LYS CG C 24.798 0.01 . 606 590 51 LYS CD C 29.549 0.01 . 607 590 51 LYS CE C 41.820 0.01 . 608 590 51 LYS N N 120.289 0.03 . 609 591 52 SER H H 7.835 0.001 . 610 591 52 SER HA H 4.347 0.001 . 611 591 52 SER HB2 H 4.067 0.001 . 612 591 52 SER HB3 H 4.067 0.001 . 613 591 52 SER C C 175.194 0.01 . 614 591 52 SER CA C 60.409 0.01 . 615 591 52 SER CB C 63.530 0.01 . 616 591 52 SER N N 113.484 0.03 . 617 592 53 GLN H H 7.756 0.001 . 618 592 53 GLN HA H 4.290 0.001 . 619 592 53 GLN HB2 H 2.012 0.001 . 620 592 53 GLN HB3 H 1.876 0.001 . 621 592 53 GLN HG2 H 2.442 0.001 . 622 592 53 GLN HG3 H 2.327 0.001 . 623 592 53 GLN HE21 H 6.880 0.001 . 624 592 53 GLN HE22 H 7.347 0.001 . 625 592 53 GLN C C 175.732 0.01 . 626 592 53 GLN CA C 56.265 0.01 . 627 592 53 GLN CB C 29.763 0.01 . 628 592 53 GLN CG C 34.096 0.01 . 629 592 53 GLN CD C 180.355 0.01 . 630 592 53 GLN N N 119.076 0.03 . 631 592 53 GLN NE2 N 112.079 0.03 . 632 593 54 HIS H H 7.999 0.001 . 633 593 54 HIS HA H 4.669 0.001 . 634 593 54 HIS HB2 H 3.228 0.001 . 635 593 54 HIS HB3 H 2.841 0.001 . 636 593 54 HIS HD2 H 6.987 0.001 . 637 593 54 HIS HE1 H 8.342 0.001 . 638 593 54 HIS C C 174.357 0.01 . 639 593 54 HIS CA C 55.734 0.01 . 640 593 54 HIS CB C 28.771 0.01 . 641 593 54 HIS CD2 C 120.274 0.01 . 642 593 54 HIS CE1 C 136.542 0.01 . 643 593 54 HIS N N 117.993 0.03 . 644 594 55 LEU H H 8.115 0.001 . 645 594 55 LEU HA H 4.415 0.001 . 646 594 55 LEU HB2 H 1.671 0.001 . 647 594 55 LEU HB3 H 1.671 0.001 . 648 594 55 LEU HG H 1.653 0.001 . 649 594 55 LEU HD1 H 0.965 0.001 . 650 594 55 LEU HD2 H 0.922 0.001 . 651 594 55 LEU C C 177.458 0.01 . 652 594 55 LEU CA C 55.795 0.01 . 653 594 55 LEU CB C 42.387 0.01 . 654 594 55 LEU CG C 27.023 0.01 . 655 594 55 LEU CD1 C 25.217 0.01 . 656 594 55 LEU CD2 C 23.830 0.01 . 657 594 55 LEU N N 122.399 0.03 . 658 595 56 SER H H 8.331 0.001 . 659 595 56 SER HA H 4.565 0.001 . 660 595 56 SER HB2 H 3.951 0.001 . 661 595 56 SER HB3 H 3.951 0.001 . 662 595 56 SER C C 173.581 0.01 . 663 595 56 SER CA C 58.302 0.01 . 664 595 56 SER CB C 64.076 0.01 . 665 595 56 SER N N 115.755 0.03 . 666 596 57 GLU H H 7.987 0.001 . 667 596 57 GLU HA H 4.229 0.001 . 668 596 57 GLU HB2 H 2.164 0.001 . 669 596 57 GLU HB3 H 1.982 0.001 . 670 596 57 GLU HG2 H 2.284 0.001 . 671 596 57 GLU HG3 H 2.284 0.001 . 672 596 57 GLU C C 181.107 0.01 . 673 596 57 GLU CA C 58.109 0.01 . 674 596 57 GLU CB C 31.266 0.01 . 675 596 57 GLU CG C 36.803 0.01 . 676 596 57 GLU N N 127.512 0.03 . stop_ save_