data_25280 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of mouse BMAL1 transactivation domain ; _BMRB_accession_number 25280 _BMRB_flat_file_name bmr25280.str _Entry_type original _Submission_date 2014-10-10 _Accession_date 2014-10-10 _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 Lee Hsiau-Wei . . 2 Gustafson Chelsea L. . 3 Parsley Nicole C. . 4 Partch Carrie L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "13C chemical shifts" 200 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-13 update BMRB 'update entry citation' 2015-04-27 original author 'original release' stop_ _Original_release_date 2015-04-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cryptochrome 1 regulates the circadian clock through dynamic interactions with the BMAL1 C terminus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25961797 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Haiyan . . 2 Guftafson Chelsea L. . 3 Sammons Patrick J. . 4 Khan Sanjoy K. . 5 Parsley Nicole C. . 6 Ramanathan Chidambaram . . 7 Lee Hsiau-Wei . . 8 Liu Andrew C. . 9 Partch Carrie L. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 22 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 476 _Page_last 484 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mouse BMAL1 transactivation domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mouse BMAL1 transactivation domain' $mBMAL1-TAD 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_mBMAL1-TAD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mBMAL1-TAD _Molecular_mass 5624.217 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; AMDPEFIGIDMIDNDQGSSS PSNDEAAMAVIMSLLEADAG LGGPVDFSDLPWPL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 573 ALA 2 574 MET 3 575 ASP 4 576 PRO 5 577 GLU 6 578 PHE 7 579 ILE 8 580 GLY 9 581 ILE 10 582 ASP 11 583 MET 12 584 ILE 13 585 ASP 14 586 ASN 15 587 ASP 16 588 GLN 17 589 GLY 18 590 SER 19 591 SER 20 592 SER 21 593 PRO 22 594 SER 23 595 ASN 24 596 ASP 25 597 GLU 26 598 ALA 27 599 ALA 28 600 MET 29 601 ALA 30 602 VAL 31 603 ILE 32 604 MET 33 605 SER 34 606 LEU 35 607 LEU 36 608 GLU 37 609 ALA 38 610 ASP 39 611 ALA 40 612 GLY 41 613 LEU 42 614 GLY 43 615 GLY 44 616 PRO 45 617 VAL 46 618 ASP 47 619 PHE 48 620 SER 49 621 ASP 50 622 LEU 51 623 PRO 52 624 TRP 53 625 PRO 54 626 LEU 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 $mBMAL1-TAD 'house 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 $mBMAL1-TAD 'recombinant technology' . Escherichia coli . pET22b 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 $mBMAL1-TAD 0.3 mM '[U-100% 13C; U-100% 15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MES 10 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 $mBMAL1-TAD 0.6 mM '[U-100% 15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MES 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'With Cryoprobe' 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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 50 . mM pH 6.5 . 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 0.00 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Sparky stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 'mouse BMAL1 transactivation domain' _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 1 573 1 ALA HB H 1.365 0.034 1 2 573 1 ALA C C 177.929 0.100 1 3 573 1 ALA CA C 53.117 0.034 1 4 573 1 ALA CB C 19.261 0.049 1 5 574 2 MET H H 8.461 0.001 1 6 574 2 MET HA H 4.485 0.010 1 7 574 2 MET HG2 H 2.539 0.008 2 8 574 2 MET HG3 H 2.539 0.008 2 9 574 2 MET C C 175.789 0.100 1 10 574 2 MET CA C 54.944 0.028 1 11 574 2 MET CB C 32.476 0.086 1 12 574 2 MET N N 118.842 0.024 1 13 575 3 ASP H H 8.101 0.001 1 14 575 3 ASP HB2 H 2.750 0.001 2 15 575 3 ASP CA C 52.807 0.035 1 16 575 3 ASP CB C 40.926 0.066 1 17 575 3 ASP N N 123.804 0.009 1 18 576 4 PRO HA H 4.344 0.007 1 19 576 4 PRO HB2 H 2.260 0.034 2 20 576 4 PRO HB3 H 1.850 0.034 2 21 576 4 PRO HG2 H 2.000 0.001 2 22 576 4 PRO HG3 H 2.000 0.001 2 23 576 4 PRO HD2 H 3.756 0.024 2 24 576 4 PRO HD3 H 3.756 0.024 2 25 576 4 PRO C C 177.164 0.100 1 26 576 4 PRO CA C 63.623 0.076 1 27 576 4 PRO CB C 32.082 0.136 1 28 576 4 PRO CG C 27.374 0.107 1 29 576 4 PRO CD C 50.593 0.053 1 30 577 5 GLU H H 8.524 0.002 1 31 577 5 GLU HA H 4.122 0.008 1 32 577 5 GLU HB2 H 1.845 0.003 2 33 577 5 GLU HB3 H 1.845 0.003 2 34 577 5 GLU HG2 H 2.105 0.018 2 35 577 5 GLU HG3 H 2.105 0.018 2 36 577 5 GLU C C 176.349 0.100 1 37 577 5 GLU CA C 56.941 0.141 1 38 577 5 GLU CB C 30.073 0.152 1 39 577 5 GLU CG C 36.240 0.012 1 40 577 5 GLU N N 120.447 0.011 1 41 578 6 PHE H H 8.076 0.004 1 42 578 6 PHE HA H 4.605 0.008 1 43 578 6 PHE HB2 H 3.119 0.004 2 44 578 6 PHE HB3 H 3.029 0.007 2 45 578 6 PHE HD1 H 7.223 0.009 3 46 578 6 PHE HD2 H 7.223 0.009 3 47 578 6 PHE C C 175.505 0.100 1 48 578 6 PHE CA C 57.624 0.063 1 49 578 6 PHE CB C 39.740 0.036 1 50 578 6 PHE CD2 C 131.762 0.035 3 51 578 6 PHE N N 121.349 0.030 1 52 579 7 ILE H H 7.917 0.002 1 53 579 7 ILE HA H 4.089 0.009 1 54 579 7 ILE HB H 1.779 0.008 1 55 579 7 ILE HG12 H 1.416 0.008 2 56 579 7 ILE HG13 H 1.123 0.009 2 57 579 7 ILE HG2 H 0.846 0.034 1 58 579 7 ILE HD1 H 0.806 0.034 1 59 579 7 ILE C C 176.238 0.100 1 60 579 7 ILE CA C 61.181 0.063 1 61 579 7 ILE CB C 38.751 0.078 1 62 579 7 ILE CG1 C 27.294 0.077 1 63 579 7 ILE CG2 C 17.416 0.035 1 64 579 7 ILE CD1 C 12.995 0.104 1 65 579 7 ILE N N 124.270 0.019 1 66 580 8 GLY H H 8.051 0.001 1 67 580 8 GLY HA2 H 3.884 0.002 2 68 580 8 GLY HA3 H 3.884 0.002 2 69 580 8 GLY C C 174.038 0.100 1 70 580 8 GLY CA C 45.395 0.051 1 71 580 8 GLY N N 113.336 0.013 1 72 581 9 ILE H H 7.925 0.003 1 73 581 9 ILE HA H 4.176 0.008 1 74 581 9 ILE HB H 1.860 0.007 1 75 581 9 ILE HG12 H 1.405 0.002 2 76 581 9 ILE HG13 H 1.153 0.007 2 77 581 9 ILE HG2 H 0.883 0.002 1 78 581 9 ILE HD1 H 0.842 0.034 1 79 581 9 ILE C C 175.905 0.100 1 80 581 9 ILE CA C 61.159 0.071 1 81 581 9 ILE CB C 39.139 0.043 1 82 581 9 ILE CG1 C 27.178 0.084 1 83 581 9 ILE CG2 C 17.648 0.053 1 84 581 9 ILE CD1 C 13.174 0.167 1 85 581 9 ILE N N 120.344 0.011 1 86 582 10 ASP H H 8.428 0.001 1 87 582 10 ASP HA H 4.565 0.005 1 88 582 10 ASP HB2 H 2.603 0.012 2 89 582 10 ASP HB3 H 2.603 0.012 2 90 582 10 ASP C C 176.011 0.100 1 91 582 10 ASP CA C 54.394 0.047 1 92 582 10 ASP CB C 41.070 0.028 1 93 582 10 ASP N N 124.351 0.028 1 94 583 11 MET H H 8.207 0.001 1 95 583 11 MET HA H 4.458 0.034 1 96 583 11 MET HB2 H 1.947 0.034 2 97 583 11 MET HB3 H 1.947 0.034 2 98 583 11 MET HG2 H 2.513 0.034 2 99 583 11 MET HG3 H 2.513 0.034 2 100 583 11 MET C C 176.082 0.100 1 101 583 11 MET CA C 55.401 0.021 1 102 583 11 MET CB C 32.942 0.066 1 103 583 11 MET CG C 32.075 0.035 1 104 583 11 MET N N 121.706 0.014 1 105 584 12 ILE H H 8.090 0.003 1 106 584 12 ILE HA H 4.113 0.007 1 107 584 12 ILE HB H 1.842 0.007 1 108 584 12 ILE HG12 H 1.422 0.005 2 109 584 12 ILE HG13 H 1.145 0.012 2 110 584 12 ILE HG2 H 0.859 0.004 1 111 584 12 ILE HD1 H 0.820 0.034 1 112 584 12 ILE C C 175.878 0.100 1 113 584 12 ILE CA C 61.193 0.062 1 114 584 12 ILE CB C 38.815 0.054 1 115 584 12 ILE CG1 C 27.330 0.107 1 116 584 12 ILE CG2 C 17.558 0.069 1 117 584 12 ILE CD1 C 12.870 0.222 1 118 584 12 ILE N N 123.001 0.028 1 119 585 13 ASP H H 8.395 0.001 1 120 585 13 ASP HA H 4.603 0.009 1 121 585 13 ASP HB2 H 2.630 0.034 2 122 585 13 ASP HB3 H 2.630 0.034 2 123 585 13 ASP C C 176.000 0.100 1 124 585 13 ASP CA C 54.213 0.027 1 125 585 13 ASP CB C 41.175 0.033 1 126 585 13 ASP N N 125.118 0.016 1 127 586 14 ASN H H 8.362 0.001 1 128 586 14 ASN HA H 4.681 0.013 1 129 586 14 ASN HB2 H 2.761 0.034 2 130 586 14 ASN HB3 H 2.761 0.034 2 131 586 14 ASN C C 175.205 0.100 1 132 586 14 ASN CA C 53.488 0.080 1 133 586 14 ASN CB C 39.212 0.030 1 134 586 14 ASN N N 120.825 0.039 1 135 587 15 ASP H H 8.417 0.004 1 136 587 15 ASP HA H 4.584 0.003 1 137 587 15 ASP HB2 H 2.683 0.034 2 138 587 15 ASP HB3 H 2.683 0.034 2 139 587 15 ASP C C 176.714 0.100 1 140 587 15 ASP CA C 54.770 0.029 1 141 587 15 ASP CB C 41.113 0.026 1 142 587 15 ASP N N 121.896 0.021 1 143 588 16 GLN H H 8.351 0.002 1 144 588 16 GLN HA H 4.276 0.011 1 145 588 16 GLN HB2 H 2.180 0.014 2 146 588 16 GLN HB3 H 1.981 0.006 2 147 588 16 GLN HG2 H 2.349 0.009 2 148 588 16 GLN HG3 H 2.349 0.009 2 149 588 16 GLN C C 176.945 0.100 1 150 588 16 GLN CA C 56.197 0.035 1 151 588 16 GLN CB C 29.189 0.142 1 152 588 16 GLN CG C 33.901 0.034 1 153 588 16 GLN N N 121.450 0.044 1 154 589 17 GLY H H 8.440 0.001 1 155 589 17 GLY HA2 H 3.961 0.009 2 156 589 17 GLY HA3 H 3.961 0.009 2 157 589 17 GLY C C 174.473 0.100 1 158 589 17 GLY CA C 45.495 0.036 1 159 589 17 GLY N N 110.385 0.026 1 160 590 18 SER H H 8.187 0.001 1 161 590 18 SER HA H 4.493 0.034 1 162 590 18 SER HB2 H 3.868 0.034 2 163 590 18 SER HB3 H 3.868 0.034 2 164 590 18 SER C C 174.763 0.100 1 165 590 18 SER CA C 58.215 0.020 1 166 590 18 SER CB C 63.883 0.007 1 167 590 18 SER N N 116.421 0.014 1 168 591 19 SER H H 8.362 0.001 1 169 591 19 SER HA H 4.518 0.034 1 170 591 19 SER HB2 H 3.859 0.034 2 171 591 19 SER HB3 H 3.859 0.034 2 172 591 19 SER C C 174.248 0.100 1 173 591 19 SER CA C 58.151 0.019 1 174 591 19 SER CB C 63.838 0.021 1 175 591 19 SER N N 118.675 0.010 1 176 592 20 SER H H 8.336 0.001 1 177 592 20 SER HB2 H 3.780 0.034 2 178 592 20 SER HB3 H 3.780 0.034 2 179 592 20 SER CA C 56.483 0.035 1 180 592 20 SER CB C 63.507 0.010 1 181 592 20 SER N N 119.791 0.010 1 182 593 21 PRO HA H 4.459 0.002 1 183 593 21 PRO HB2 H 2.290 0.011 2 184 593 21 PRO HB3 H 1.920 0.034 2 185 593 21 PRO HG2 H 2.002 0.034 2 186 593 21 PRO HG3 H 2.002 0.034 2 187 593 21 PRO HD2 H 3.783 0.014 2 188 593 21 PRO HD3 H 3.783 0.014 2 189 593 21 PRO C C 177.157 0.100 1 190 593 21 PRO CA C 63.337 0.126 1 191 593 21 PRO CB C 32.146 0.087 1 192 593 21 PRO CG C 27.401 0.118 1 193 593 21 PRO CD C 50.660 0.035 1 194 594 22 SER H H 8.436 0.002 1 195 594 22 SER HA H 4.405 0.006 1 196 594 22 SER HB2 H 3.857 0.004 2 197 594 22 SER HB3 H 3.857 0.004 2 198 594 22 SER C C 174.598 0.100 1 199 594 22 SER CA C 58.283 0.048 1 200 594 22 SER CB C 63.781 0.088 1 201 594 22 SER N N 117.029 0.020 1 202 595 23 ASN H H 8.460 0.002 1 203 595 23 ASN HA H 4.711 0.034 1 204 595 23 ASN HB2 H 2.790 0.009 2 205 595 23 ASN HB3 H 2.790 0.009 2 206 595 23 ASN C C 175.209 0.100 1 207 595 23 ASN CA C 53.483 0.030 1 208 595 23 ASN CB C 39.060 0.059 1 209 595 23 ASN N N 121.830 0.022 1 210 596 24 ASP H H 8.304 0.001 1 211 596 24 ASP HA H 4.562 0.003 1 212 596 24 ASP HB2 H 2.659 0.034 2 213 596 24 ASP HB3 H 2.659 0.034 2 214 596 24 ASP C C 176.786 0.100 1 215 596 24 ASP CA C 54.776 0.029 1 216 596 24 ASP CB C 41.079 0.027 1 217 596 24 ASP N N 121.947 0.018 1 218 597 25 GLU H H 8.386 0.001 1 219 597 25 GLU HA H 4.108 0.007 1 220 597 25 GLU HB2 H 1.978 0.034 2 221 597 25 GLU HB3 H 1.978 0.034 2 222 597 25 GLU HG2 H 2.246 0.034 2 223 597 25 GLU HG3 H 2.246 0.034 2 224 597 25 GLU C C 177.594 0.100 1 225 597 25 GLU CA C 57.983 0.055 1 226 597 25 GLU CB C 29.907 0.058 1 227 597 25 GLU CG C 36.335 0.026 1 228 597 25 GLU N N 122.671 0.014 1 229 598 26 ALA H H 8.238 0.005 1 230 598 26 ALA HB H 1.402 0.034 1 231 598 26 ALA C C 178.718 0.100 1 232 598 26 ALA CA C 53.540 0.019 1 233 598 26 ALA CB C 18.651 0.038 1 234 598 26 ALA N N 124.768 0.031 1 235 599 27 ALA H H 8.017 0.004 1 236 599 27 ALA HA H 4.225 0.002 1 237 599 27 ALA HB H 1.413 0.002 1 238 599 27 ALA C C 178.997 0.100 1 239 599 27 ALA CA C 53.382 0.042 1 240 599 27 ALA CB C 18.779 0.087 1 241 599 27 ALA N N 122.932 0.039 1 242 600 28 MET H H 8.096 0.004 1 243 600 28 MET HA H 4.386 0.014 1 244 600 28 MET HB2 H 2.071 0.034 2 245 600 28 MET HB3 H 2.071 0.034 2 246 600 28 MET HG2 H 2.587 0.003 2 247 600 28 MET HG3 H 2.587 0.003 2 248 600 28 MET C C 176.748 0.100 1 249 600 28 MET CA C 56.058 0.028 1 250 600 28 MET CB C 32.504 0.089 1 251 600 28 MET CG C 32.073 0.030 1 252 600 28 MET N N 119.295 0.026 1 253 601 29 ALA H H 8.049 0.002 1 254 601 29 ALA HA H 4.228 0.007 1 255 601 29 ALA HB H 1.399 0.006 1 256 601 29 ALA C C 178.702 0.100 1 257 601 29 ALA CA C 53.415 0.096 1 258 601 29 ALA CB C 18.732 0.079 1 259 601 29 ALA N N 124.814 0.050 1 260 602 30 VAL H H 7.844 0.005 1 261 602 30 VAL HA H 3.938 0.008 1 262 602 30 VAL HB H 2.075 0.009 1 263 602 30 VAL HG1 H 0.975 0.018 2 264 602 30 VAL HG2 H 0.886 0.034 2 265 602 30 VAL C C 177.022 0.100 1 266 602 30 VAL CA C 63.561 0.048 1 267 602 30 VAL CB C 32.473 0.120 1 268 602 30 VAL N N 120.238 0.022 1 269 603 31 ILE H H 8.003 0.004 1 270 603 31 ILE HA H 3.994 0.007 1 271 603 31 ILE HB H 1.904 0.008 1 272 603 31 ILE HG12 H 1.523 0.008 2 273 603 31 ILE HG13 H 1.200 0.013 2 274 603 31 ILE HG2 H 0.881 0.001 1 275 603 31 ILE HD1 H 0.823 0.034 1 276 603 31 ILE C C 177.159 0.100 1 277 603 31 ILE CA C 62.259 0.077 1 278 603 31 ILE CB C 38.292 0.086 1 279 603 31 ILE CG1 C 27.879 0.126 1 280 603 31 ILE CG2 C 17.453 0.084 1 281 603 31 ILE CD1 C 12.569 0.189 1 282 603 31 ILE N N 124.753 0.023 1 283 604 32 MET H H 8.414 0.002 1 284 604 32 MET HA H 4.412 0.034 1 285 604 32 MET HG2 H 2.591 0.034 2 286 604 32 MET HG3 H 2.591 0.034 2 287 604 32 MET C C 177.004 0.100 1 288 604 32 MET CA C 56.136 0.027 1 289 604 32 MET CB C 32.466 0.078 1 290 604 32 MET CG C 32.173 0.035 1 291 604 32 MET N N 123.600 0.050 1 292 605 33 SER H H 8.175 0.001 1 293 605 33 SER HA H 4.376 0.008 1 294 605 33 SER HB2 H 3.901 0.004 2 295 605 33 SER HB3 H 3.901 0.004 2 296 605 33 SER C C 175.040 0.100 1 297 605 33 SER CA C 59.160 0.073 1 298 605 33 SER CB C 63.539 0.005 1 299 605 33 SER N N 117.561 0.012 1 300 606 34 LEU H H 8.098 0.003 1 301 606 34 LEU HA H 4.329 0.034 1 302 606 34 LEU C C 177.786 0.100 1 303 606 34 LEU CA C 55.735 0.035 1 304 606 34 LEU CB C 42.208 0.041 1 305 606 34 LEU N N 124.783 0.025 1 306 607 35 LEU H H 8.015 0.005 1 307 607 35 LEU HA H 4.311 0.012 1 308 607 35 LEU HB2 H 1.631 0.010 2 309 607 35 LEU HB3 H 1.631 0.010 2 310 607 35 LEU HG H 1.602 0.034 1 311 607 35 LEU HD1 H 0.896 0.002 2 312 607 35 LEU HD2 H 0.841 0.004 2 313 607 35 LEU C C 177.931 0.100 1 314 607 35 LEU CA C 55.664 0.133 1 315 607 35 LEU CB C 42.312 0.029 1 316 607 35 LEU CG C 26.972 0.073 1 317 607 35 LEU CD1 C 24.983 0.011 2 318 607 35 LEU CD2 C 23.261 0.037 2 319 607 35 LEU N N 122.607 0.031 1 320 608 36 GLU H H 8.195 0.002 1 321 608 36 GLU HA H 4.204 0.007 1 322 608 36 GLU HB2 H 1.993 0.034 2 323 608 36 GLU HB3 H 1.993 0.034 2 324 608 36 GLU HG2 H 2.260 0.011 2 325 608 36 GLU HG3 H 2.260 0.011 2 326 608 36 GLU C C 176.724 0.100 1 327 608 36 GLU CA C 56.781 0.033 1 328 608 36 GLU CB C 30.050 0.259 1 329 608 36 GLU CG C 36.253 0.011 1 330 608 36 GLU N N 121.924 0.035 1 331 609 37 ALA H H 8.156 0.002 1 332 609 37 ALA HA H 4.223 0.034 1 333 609 37 ALA HB H 1.387 0.004 1 334 609 37 ALA C C 177.820 0.100 1 335 609 37 ALA CA C 52.977 0.017 1 336 609 37 ALA CB C 19.185 0.128 1 337 609 37 ALA N N 125.187 0.014 1 338 610 38 ASP H H 8.215 0.001 1 339 610 38 ASP HA H 4.549 0.004 1 340 610 38 ASP HB2 H 2.669 0.001 2 341 610 38 ASP HB3 H 2.669 0.001 2 342 610 38 ASP C C 176.473 0.100 1 343 610 38 ASP CA C 54.344 0.027 1 344 610 38 ASP CB C 41.237 0.074 1 345 610 38 ASP N N 120.160 0.038 1 346 611 39 ALA H H 8.211 0.001 1 347 611 39 ALA HB H 1.409 0.004 1 348 611 39 ALA C C 178.551 0.100 1 349 611 39 ALA CA C 53.032 0.013 1 350 611 39 ALA CB C 19.186 0.059 1 351 611 39 ALA N N 125.726 0.018 1 352 612 40 GLY H H 8.417 0.003 1 353 612 40 GLY HA2 H 3.916 0.001 2 354 612 40 GLY HA3 H 3.916 0.001 2 355 612 40 GLY C C 174.674 0.100 1 356 612 40 GLY CA C 45.512 0.035 1 357 612 40 GLY N N 108.311 0.030 1 358 613 41 LEU H H 8.032 0.008 1 359 613 41 LEU HA H 4.294 0.006 1 360 613 41 LEU HB2 H 1.618 0.034 2 361 613 41 LEU HB3 H 1.618 0.034 2 362 613 41 LEU HG H 1.661 0.017 1 363 613 41 LEU HD1 H 0.880 0.019 2 364 613 41 LEU HD2 H 0.861 0.009 2 365 613 41 LEU C C 178.154 0.100 1 366 613 41 LEU CA C 55.410 0.024 1 367 613 41 LEU CB C 42.337 0.030 1 368 613 41 LEU CG C 26.924 0.035 1 369 613 41 LEU CD1 C 24.993 0.035 2 370 613 41 LEU CD2 C 23.153 0.035 2 371 613 41 LEU N N 122.118 0.041 1 372 614 42 GLY H H 8.438 0.001 1 373 614 42 GLY HA2 H 3.948 0.034 2 374 614 42 GLY HA3 H 3.948 0.034 2 375 614 42 GLY C C 174.394 0.100 1 376 614 42 GLY CA C 45.088 0.035 1 377 614 42 GLY N N 110.297 0.035 1 378 615 43 GLY H H 8.048 0.001 1 379 615 43 GLY CA C 44.453 0.035 1 380 615 43 GLY N N 109.713 0.072 1 381 616 44 PRO HA H 4.416 0.004 1 382 616 44 PRO HB2 H 2.218 0.009 2 383 616 44 PRO HB3 H 1.861 0.001 2 384 616 44 PRO HG2 H 1.953 0.007 2 385 616 44 PRO HG3 H 1.953 0.007 2 386 616 44 PRO HD2 H 3.561 0.011 2 387 616 44 PRO HD3 H 3.561 0.011 2 388 616 44 PRO C C 177.182 0.100 1 389 616 44 PRO CA C 63.037 0.078 1 390 616 44 PRO CB C 32.164 0.082 1 391 616 44 PRO CG C 27.249 0.112 1 392 616 44 PRO CD C 49.574 0.039 1 393 617 45 VAL H H 8.207 0.008 1 394 617 45 VAL HA H 4.041 0.009 1 395 617 45 VAL HB H 1.946 0.008 1 396 617 45 VAL HG1 H 0.851 0.012 2 397 617 45 VAL HG2 H 0.784 0.014 2 398 617 45 VAL C C 175.611 0.100 1 399 617 45 VAL CA C 62.085 0.080 1 400 617 45 VAL CB C 32.975 0.046 1 401 617 45 VAL CG1 C 20.589 0.035 2 402 617 45 VAL N N 120.831 0.028 1 403 618 46 ASP H H 8.264 0.003 1 404 618 46 ASP HA H 4.546 0.034 1 405 618 46 ASP HB2 H 2.564 0.003 2 406 618 46 ASP HB3 H 2.564 0.003 2 407 618 46 ASP C C 175.995 0.100 1 408 618 46 ASP CA C 53.977 0.163 1 409 618 46 ASP CB C 41.472 0.085 1 410 618 46 ASP N N 124.518 0.021 1 411 619 47 PHE H H 8.263 0.005 1 412 619 47 PHE HA H 4.578 0.009 1 413 619 47 PHE HB2 H 3.181 0.007 2 414 619 47 PHE HB3 H 3.001 0.012 2 415 619 47 PHE HD1 H 7.226 0.007 3 416 619 47 PHE HD2 H 7.226 0.007 3 417 619 47 PHE C C 176.025 0.100 1 418 619 47 PHE CA C 57.977 0.024 1 419 619 47 PHE CB C 39.363 0.101 1 420 619 47 PHE CD1 C 131.762 0.035 3 421 619 47 PHE N N 122.549 0.066 1 422 620 48 SER H H 8.274 0.001 1 423 620 48 SER HA H 4.325 0.007 1 424 620 48 SER HB2 H 3.804 0.002 2 425 620 48 SER HB3 H 3.804 0.002 2 426 620 48 SER C C 174.046 0.100 1 427 620 48 SER CA C 58.935 0.068 1 428 620 48 SER CB C 63.804 0.102 1 429 620 48 SER N N 117.939 0.024 1 430 621 49 ASP H H 8.218 0.001 1 431 621 49 ASP HA H 4.596 0.002 1 432 621 49 ASP HB2 H 2.591 0.016 2 433 621 49 ASP HB3 H 2.591 0.016 2 434 621 49 ASP C C 175.660 0.100 1 435 621 49 ASP CA C 54.099 0.065 1 436 621 49 ASP CB C 41.098 0.036 1 437 621 49 ASP N N 122.844 0.033 1 438 622 50 LEU H H 7.900 0.002 1 439 622 50 LEU HA H 4.513 0.011 1 440 622 50 LEU HB2 H 1.511 0.002 2 441 622 50 LEU HB3 H 1.376 0.007 2 442 622 50 LEU HG H 1.603 0.014 1 443 622 50 LEU HD1 H 0.903 0.011 2 444 622 50 LEU HD2 H 0.856 0.005 2 445 622 50 LEU CA C 52.999 0.009 1 446 622 50 LEU CB C 41.847 0.035 1 447 622 50 LEU CG C 26.907 0.011 1 448 622 50 LEU CD1 C 25.262 0.035 2 449 622 50 LEU CD2 C 23.350 0.035 2 450 622 50 LEU N N 123.866 0.030 1 451 623 51 PRO HA H 4.335 0.010 1 452 623 51 PRO HB2 H 2.120 0.011 2 453 623 51 PRO HB3 H 1.730 0.009 2 454 623 51 PRO HG2 H 1.826 0.010 2 455 623 51 PRO HG3 H 1.826 0.010 2 456 623 51 PRO HD2 H 3.701 0.009 2 457 623 51 PRO HD3 H 3.430 0.006 2 458 623 51 PRO C C 176.353 0.100 1 459 623 51 PRO CA C 62.969 0.069 1 460 623 51 PRO CB C 31.645 0.059 1 461 623 51 PRO CG C 27.217 0.094 1 462 623 51 PRO CD C 50.236 0.073 1 463 624 52 TRP H H 7.967 0.005 1 464 624 52 TRP HA H 4.903 0.009 1 465 624 52 TRP HB2 H 3.294 0.009 2 466 624 52 TRP HB3 H 3.115 0.008 2 467 624 52 TRP HD1 H 7.254 0.034 1 468 624 52 TRP HE1 H 10.111 0.002 1 469 624 52 TRP HE3 H 7.706 0.002 1 470 624 52 TRP HZ2 H 7.489 0.003 1 471 624 52 TRP HZ3 H 7.160 0.001 1 472 624 52 TRP HH2 H 7.231 0.002 1 473 624 52 TRP CA C 54.676 0.007 1 474 624 52 TRP CB C 29.101 0.074 1 475 624 52 TRP CD1 C 127.420 0.035 1 476 624 52 TRP CE3 C 120.843 0.035 1 477 624 52 TRP CZ2 C 114.582 0.035 1 478 624 52 TRP CZ3 C 121.988 0.035 1 479 624 52 TRP CH2 C 124.550 0.035 1 480 624 52 TRP N N 123.246 0.024 1 481 624 52 TRP NE1 N 130.140 0.053 1 482 625 53 PRO HA H 4.400 0.005 1 483 625 53 PRO HB2 H 2.186 0.010 2 484 625 53 PRO HB3 H 1.906 0.013 2 485 625 53 PRO HG2 H 1.891 0.034 2 486 625 53 PRO HG3 H 1.891 0.034 2 487 625 53 PRO HD2 H 3.721 0.004 2 488 625 53 PRO HD3 H 3.343 0.009 2 489 625 53 PRO C C 175.962 0.100 1 490 625 53 PRO CA C 63.221 0.079 1 491 625 53 PRO CB C 31.812 0.059 1 492 625 53 PRO CG C 27.350 0.115 1 493 625 53 PRO CD C 50.551 0.077 1 494 626 54 LEU H H 7.704 0.004 1 495 626 54 LEU HA H 4.181 0.010 1 496 626 54 LEU HB2 H 1.553 0.003 2 497 626 54 LEU HB3 H 1.553 0.003 2 498 626 54 LEU HG H 1.609 0.002 1 499 626 54 LEU HD1 H 0.901 0.003 2 500 626 54 LEU HD2 H 0.867 0.012 2 501 626 54 LEU CA C 56.776 0.027 1 502 626 54 LEU CB C 43.585 0.043 1 503 626 54 LEU CG C 27.212 0.035 1 504 626 54 LEU CD1 C 25.236 0.035 2 505 626 54 LEU CD2 C 23.615 0.035 2 506 626 54 LEU N N 129.086 0.018 1 stop_ save_