data_7174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for Hdm2 RING finger domain ; _BMRB_accession_number 7174 _BMRB_flat_file_name bmr7174.str _Entry_type original _Submission_date 2006-06-19 _Accession_date 2006-06-19 _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 Kostic Milka . . 2 Matt Theresia . . 3 Martinez-Yamout Maria . . 4 Dyson H. Jane . 5 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 339 "13C chemical shifts" 97 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-30 original author . stop_ _Original_release_date 2006-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Hdm2 C2H2C4 RING, a Domain Critical for Ubiquitination of p53' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16965791 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kostic Milka . . 2 Matt Theresia . . 3 Martinez-Yamout Maria . . 4 Dyson H. Jane . 5 Wright Peter E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 363 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 433 _Page_last 450 _Year 2006 _Details . loop_ _Keyword Hdm2 'RING domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hdm2 RING finger domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hdm2 RING finger domain' $Hdm2_RING_finger_domain 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN 'Hdm2 RING finger domain' $Hdm2_RING_finger_domain 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'free and other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'ZINC (II) ION, 1' diamagnetic 'ZINC (II) ION, 2' diamagnetic 'ZINC (II) ION, 1' diamagnetic 'ZINC (II) ION, 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hdm2_RING_finger_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hdm2 RING finger' _Molecular_mass . _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'E3 ubiquitin ligase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; SLPLNAIEPCVICQGRPKNG CIVHGKTGHLMACFTCAKKL KKRNKPCPVCRQPIQMIVLT YFP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 429 SER 2 430 LEU 3 431 PRO 4 432 LEU 5 433 ASN 6 434 ALA 7 435 ILE 8 436 GLU 9 437 PRO 10 438 CYS 11 439 VAL 12 440 ILE 13 441 CYS 14 442 GLN 15 443 GLY 16 444 ARG 17 445 PRO 18 446 LYS 19 447 ASN 20 448 GLY 21 449 CYS 22 450 ILE 23 451 VAL 24 452 HIS 25 453 GLY 26 454 LYS 27 455 THR 28 456 GLY 29 457 HIS 30 458 LEU 31 459 MET 32 460 ALA 33 461 CYS 34 462 PHE 35 463 THR 36 464 CYS 37 465 ALA 38 466 LYS 39 467 LYS 40 468 LEU 41 469 LYS 42 470 LYS 43 471 ARG 44 472 ASN 45 473 LYS 46 474 PRO 47 475 CYS 48 476 PRO 49 477 VAL 50 478 CYS 51 479 ARG 52 480 GLN 53 481 PRO 54 482 ILE 55 483 GLN 56 484 MET 57 485 ILE 58 486 VAL 59 487 LEU 60 488 THR 61 489 TYR 62 490 PHE 63 491 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 17:11:16 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hdm2_RING_finger_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $Hdm2_RING_finger_domain 'recombinant technology' 'E. coli' . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Hdm2_RING_finger_domain . mM 0.08 0.15 '[U-13C; U-15N]' NaCl 150 mM . . . 'additive arginine' 250 mM . . . 'additive TCEP' 0.5 mM . . . 'additive ZnSO4' 0.005 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_800_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $sample_1 save_ save_1H15N_3D_NOESY_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_3D_NOESY_HSQC _Sample_label $sample_1 save_ save_1H15N_3D_TOCSY_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_3D_TOCSY_HSQC _Sample_label $sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_1H15N_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HMQC _Sample_label $sample_1 save_ save_2D_1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H_NOESY _Sample_label $sample_1 save_ save_2D_1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H_TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.1 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC 1H15N_3D_NOESY_HSQC 1H15N_3D_TOCSY_HSQC HNCA 1H15N_HMQC 2D_1H_NOESY 2D_1H_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Hdm2 RING finger 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 1 429 1 SER HA H 4.580 0.02 1 2 430 2 LEU H H 8.060 0.02 1 3 430 2 LEU HA H 4.250 0.02 1 4 430 2 LEU CA C 52.550 0.15 1 5 430 2 LEU N N 123.859 0.12 1 6 431 3 PRO HA H 4.440 0.02 1 7 431 3 PRO HB2 H 2.015 0.02 1 8 431 3 PRO HB3 H 2.015 0.02 1 9 431 3 PRO HG2 H 1.893 0.02 1 10 431 3 PRO HG3 H 1.893 0.02 1 11 431 3 PRO CA C 62.975 0.15 1 12 432 4 LEU H H 8.060 0.02 1 13 432 4 LEU HA H 3.946 0.02 1 14 432 4 LEU HB2 H 1.560 0.02 1 15 432 4 LEU HB3 H 1.560 0.02 1 16 432 4 LEU HG H 1.437 0.02 1 17 432 4 LEU HD1 H 0.769 0.02 2 18 432 4 LEU HD2 H 0.840 0.02 2 19 432 4 LEU CA C 56.355 0.15 1 20 432 4 LEU CB C 42.182 0.15 1 21 432 4 LEU N N 121.546 0.12 1 22 433 5 ASN H H 8.340 0.02 1 23 433 5 ASN HA H 4.286 0.02 1 24 433 5 ASN HB2 H 2.613 0.02 2 25 433 5 ASN HB3 H 2.749 0.02 2 26 433 5 ASN HD21 H 7.485 0.02 2 27 433 5 ASN HD22 H 6.789 0.02 2 28 433 5 ASN CA C 54.770 0.15 1 29 433 5 ASN CB C 38.800 0.15 1 30 433 5 ASN N N 116.662 0.12 1 31 433 5 ASN ND2 N 112.635 0.12 1 32 434 6 ALA H H 8.300 0.02 1 33 434 6 ALA HA H 3.790 0.02 1 34 434 6 ALA HB H 1.280 0.02 1 35 434 6 ALA CA C 54.770 0.15 1 36 434 6 ALA CB C 19.280 0.15 1 37 434 6 ALA N N 122.880 0.12 1 38 435 7 ILE H H 6.860 0.02 1 39 435 7 ILE HA H 4.095 0.02 1 40 435 7 ILE HB H 2.016 0.02 1 41 435 7 ILE HG12 H 1.129 0.02 2 42 435 7 ILE HG13 H 1.205 0.02 2 43 435 7 ILE HG2 H 0.723 0.02 1 44 435 7 ILE HD1 H 0.640 0.02 1 45 435 7 ILE CA C 60.551 0.15 1 46 435 7 ILE CB C 38.043 0.15 1 47 435 7 ILE N N 107.152 0.12 1 48 436 8 GLU H H 7.000 0.02 1 49 436 8 GLU HA H 4.411 0.02 1 50 436 8 GLU HB2 H 1.565 0.02 2 51 436 8 GLU HB3 H 2.094 0.02 2 52 436 8 GLU HG2 H 2.336 0.02 2 53 436 8 GLU HG3 H 2.205 0.02 2 54 436 8 GLU CA C 54.024 0.15 1 55 436 8 GLU CG C 35.986 0.15 1 56 436 8 GLU N N 122.574 0.12 1 57 437 9 PRO HA H 4.214 0.02 1 58 437 9 PRO HG2 H 1.910 0.02 1 59 437 9 PRO HG3 H 1.910 0.02 1 60 437 9 PRO CA C 62.369 0.15 1 61 438 10 CYS H H 8.590 0.02 1 62 438 10 CYS HA H 3.890 0.02 1 63 438 10 CYS HB2 H 3.230 0.02 2 64 438 10 CYS HB3 H 2.800 0.02 2 65 438 10 CYS CA C 59.619 0.15 1 66 438 10 CYS CB C 32.564 0.15 1 67 438 10 CYS N N 118.590 0.12 1 68 439 11 VAL H H 8.180 0.02 1 69 439 11 VAL HA H 4.140 0.02 1 70 439 11 VAL HB H 2.340 0.02 1 71 439 11 VAL HG1 H 0.734 0.02 2 72 439 11 VAL HG2 H 0.932 0.02 2 73 439 11 VAL CA C 63.768 0.15 1 74 439 11 VAL CB C 32.205 0.15 1 75 439 11 VAL N N 123.390 0.12 1 76 440 12 ILE H H 9.160 0.02 1 77 440 12 ILE HA H 4.000 0.02 1 78 440 12 ILE HB H 2.170 0.02 1 79 440 12 ILE HG12 H 1.505 0.02 2 80 440 12 ILE HG13 H 1.074 0.02 2 81 440 12 ILE HD1 H 0.910 0.02 1 82 440 12 ILE CA C 64.234 0.15 1 83 440 12 ILE CB C 38.920 0.15 1 84 440 12 ILE N N 124.690 0.12 1 85 441 13 CYS H H 8.730 0.02 1 86 441 13 CYS HA H 4.238 0.02 1 87 441 13 CYS HB2 H 2.651 0.02 2 88 441 13 CYS HB3 H 3.060 0.02 2 89 441 13 CYS CA C 58.966 0.15 1 90 441 13 CYS CB C 32.624 0.15 1 91 441 13 CYS N N 119.580 0.12 1 92 442 14 GLN H H 7.964 0.02 1 93 442 14 GLN HA H 4.237 0.02 1 94 442 14 GLN HB2 H 2.166 0.02 1 95 442 14 GLN HB3 H 2.166 0.02 1 96 442 14 GLN HG2 H 2.300 0.02 1 97 442 14 GLN HG3 H 2.300 0.02 1 98 442 14 GLN HE21 H 7.340 0.02 2 99 442 14 GLN HE22 H 6.710 0.02 2 100 442 14 GLN CA C 57.801 0.15 1 101 442 14 GLN N N 118.204 0.12 1 102 442 14 GLN NE2 N 112.068 0.12 1 103 443 15 GLY H H 8.590 0.02 1 104 443 15 GLY HA2 H 3.703 0.02 2 105 443 15 GLY HA3 H 4.558 0.02 2 106 443 15 GLY CA C 45.353 0.15 1 107 443 15 GLY N N 107.152 0.12 1 108 444 16 ARG H H 7.020 0.02 1 109 444 16 ARG HA H 4.770 0.02 1 110 444 16 ARG HB2 H 1.710 0.02 1 111 444 16 ARG HB3 H 1.710 0.02 1 112 444 16 ARG HG2 H 1.470 0.02 1 113 444 16 ARG HG3 H 1.470 0.02 1 114 444 16 ARG CA C 53.838 0.15 1 115 444 16 ARG N N 121.311 0.12 1 116 445 17 PRO HA H 4.300 0.02 1 117 445 17 PRO HB2 H 2.256 0.02 1 118 445 17 PRO HB3 H 2.256 0.02 1 119 445 17 PRO HG2 H 1.900 0.02 1 120 445 17 PRO HG3 H 1.900 0.02 1 121 445 17 PRO HD2 H 3.613 0.02 1 122 445 17 PRO HD3 H 3.613 0.02 1 123 445 17 PRO CA C 61.857 0.15 1 124 446 18 LYS H H 8.630 0.02 1 125 446 18 LYS HA H 3.729 0.02 1 126 446 18 LYS HB2 H 1.747 0.02 1 127 446 18 LYS HB3 H 1.747 0.02 1 128 446 18 LYS HG2 H 1.341 0.02 1 129 446 18 LYS HG3 H 1.341 0.02 1 130 446 18 LYS HD2 H 1.591 0.02 1 131 446 18 LYS HD3 H 1.591 0.02 1 132 446 18 LYS CA C 55.749 0.15 1 133 446 18 LYS N N 117.690 0.12 1 134 447 19 ASN H H 7.830 0.02 1 135 447 19 ASN HA H 3.720 0.02 1 136 447 19 ASN HB2 H 2.580 0.02 1 137 447 19 ASN HB3 H 2.580 0.02 1 138 447 19 ASN HD21 H 7.323 0.02 2 139 447 19 ASN HD22 H 6.886 0.02 2 140 447 19 ASN CA C 51.274 0.15 1 141 447 19 ASN CB C 39.231 0.15 1 142 447 19 ASN N N 121.289 0.12 1 143 447 19 ASN ND2 N 109.894 0.12 1 144 448 20 GLY H H 9.150 0.02 1 145 448 20 GLY HA2 H 2.913 0.02 2 146 448 20 GLY HA3 H 4.635 0.02 2 147 448 20 GLY CA C 45.446 0.15 1 148 448 20 GLY N N 111.007 0.12 1 149 449 21 CYS H H 8.570 0.02 1 150 449 21 CYS HA H 3.790 0.02 1 151 449 21 CYS HB2 H 2.670 0.02 2 152 449 21 CYS HB3 H 2.750 0.02 2 153 449 21 CYS CA C 60.696 0.15 1 154 449 21 CYS CB C 26.980 0.15 1 155 449 21 CYS N N 123.700 0.12 1 156 450 22 ILE H H 7.640 0.02 1 157 450 22 ILE HA H 3.840 0.02 1 158 450 22 ILE HB H 2.190 0.02 1 159 450 22 ILE HG2 H 0.883 0.02 1 160 450 22 ILE HD1 H 0.592 0.02 1 161 450 22 ILE CA C 62.230 0.15 1 162 450 22 ILE N N 131.880 0.12 1 163 451 23 VAL H H 8.310 0.02 1 164 451 23 VAL HA H 4.090 0.02 1 165 451 23 VAL HB H 1.750 0.02 1 166 451 23 VAL HG1 H 0.592 0.02 2 167 451 23 VAL HG2 H 0.714 0.02 2 168 451 23 VAL CA C 62.183 0.15 1 169 451 23 VAL CB C 32.500 0.15 1 170 451 23 VAL N N 127.770 0.12 1 171 452 24 HIS H H 8.290 0.02 1 172 452 24 HIS HA H 3.750 0.02 1 173 452 24 HIS HB2 H 3.080 0.02 1 174 452 24 HIS HB3 H 3.080 0.02 1 175 452 24 HIS HD1 H 11.449 0.02 1 176 452 24 HIS HD2 H 6.180 0.02 1 177 452 24 HIS HE1 H 6.840 0.02 1 178 452 24 HIS CA C 52.672 0.15 1 179 452 24 HIS CD2 C 128.210 0.15 1 180 452 24 HIS CE1 C 139.020 0.15 1 181 452 24 HIS N N 122.500 0.12 1 182 452 24 HIS ND1 N 174.170 0.12 1 183 452 24 HIS NE2 N 218.520 0.12 1 184 453 25 GLY H H 8.845 0.02 1 185 453 25 GLY HA2 H 4.030 0.02 2 186 453 25 GLY HA3 H 3.690 0.02 2 187 453 25 GLY CA C 47.078 0.15 1 188 453 25 GLY N N 116.148 0.12 1 189 454 26 LYS H H 8.815 0.02 1 190 454 26 LYS HA H 4.417 0.02 1 191 454 26 LYS HB2 H 1.765 0.02 1 192 454 26 LYS HB3 H 1.765 0.02 1 193 454 26 LYS HD2 H 1.530 0.02 1 194 454 26 LYS HD3 H 1.530 0.02 1 195 454 26 LYS CA C 55.656 0.15 1 196 454 26 LYS N N 124.116 0.12 1 197 455 27 THR H H 7.930 0.02 1 198 455 27 THR HA H 5.313 0.02 1 199 455 27 THR HB H 4.220 0.02 1 200 455 27 THR HG2 H 1.210 0.02 1 201 455 27 THR CA C 59.572 0.15 1 202 455 27 THR CB C 72.887 0.15 1 203 455 27 THR N N 109.722 0.12 1 204 456 28 GLY H H 8.486 0.02 1 205 456 28 GLY HA2 H 4.959 0.02 2 206 456 28 GLY HA3 H 2.624 0.02 2 207 456 28 GLY CA C 44.187 0.15 1 208 456 28 GLY N N 106.123 0.12 1 209 457 29 HIS N N 121.238 0.12 1 210 457 29 HIS H H 8.806 0.02 1 211 457 29 HIS CA C 57.148 0.15 1 212 457 29 HIS HA H 5.037 0.02 1 213 457 29 HIS HB2 H 2.857 0.02 2 214 457 29 HIS HB3 H 3.019 0.02 2 215 457 29 HIS ND1 N 212.950 0.12 1 216 457 29 HIS CD2 C 118.670 0.15 1 217 457 29 HIS CE1 C 140.850 0.15 1 218 457 29 HIS NE2 N 172.470 0.12 1 219 457 29 HIS HD2 H 7.040 0.02 1 220 457 29 HIS HE1 H 7.870 0.02 1 221 458 30 LEU H H 8.910 0.02 1 222 458 30 LEU HA H 4.884 0.02 1 223 458 30 LEU HB2 H 1.450 0.02 1 224 458 30 LEU HB3 H 1.450 0.02 1 225 458 30 LEU HG H 1.650 0.02 1 226 458 30 LEU HD1 H 0.760 0.02 2 227 458 30 LEU HD2 H 0.890 0.02 2 228 458 30 LEU CA C 54.164 0.15 1 229 458 30 LEU N N 129.514 0.12 1 230 459 31 MET H H 9.407 0.02 1 231 459 31 MET HA H 4.554 0.02 1 232 459 31 MET HB2 H 2.215 0.02 1 233 459 31 MET HB3 H 2.215 0.02 1 234 459 31 MET HG2 H 2.315 0.02 1 235 459 31 MET HG3 H 2.315 0.02 1 236 459 31 MET CA C 56.029 0.15 1 237 459 31 MET N N 123.803 0.12 1 238 460 32 ALA H H 8.290 0.02 1 239 460 32 ALA HA H 6.110 0.02 1 240 460 32 ALA HB H 1.470 0.02 1 241 460 32 ALA CA C 49.269 0.15 1 242 460 32 ALA CB C 23.080 0.15 1 243 460 32 ALA N N 125.144 0.12 1 244 461 33 CYS H H 9.650 0.02 1 245 461 33 CYS HA H 5.268 0.02 1 246 461 33 CYS HB2 H 3.040 0.02 2 247 461 33 CYS HB3 H 3.590 0.02 2 248 461 33 CYS CA C 57.567 0.15 1 249 461 33 CYS CB C 33.830 0.15 1 250 461 33 CYS N N 117.690 0.12 1 251 462 34 PHE H H 8.830 0.02 1 252 462 34 PHE HA H 3.840 0.02 1 253 462 34 PHE HB2 H 2.800 0.02 2 254 462 34 PHE HB3 H 3.170 0.02 2 255 462 34 PHE HD1 H 6.980 0.02 1 256 462 34 PHE HD2 H 6.980 0.02 1 257 462 34 PHE HE1 H 7.240 0.02 1 258 462 34 PHE HE2 H 7.240 0.02 1 259 462 34 PHE HZ H 7.290 0.02 1 260 462 34 PHE CA C 62.230 0.15 1 261 462 34 PHE N N 121.000 0.12 1 262 463 35 THR H H 8.200 0.02 1 263 463 35 THR HA H 3.621 0.02 1 264 463 35 THR HB H 4.410 0.02 1 265 463 35 THR HG2 H 1.147 0.02 1 266 463 35 THR CA C 67.519 0.15 1 267 463 35 THR CB C 69.020 0.15 1 268 463 35 THR N N 115.377 0.12 1 269 464 36 CYS H H 9.330 0.02 1 270 464 36 CYS HA H 3.730 0.02 1 271 464 36 CYS HB2 H 2.810 0.02 2 272 464 36 CYS HB3 H 3.020 0.02 2 273 464 36 CYS CA C 65.400 0.15 1 274 464 36 CYS N N 126.172 0.12 1 275 465 37 ALA H H 8.930 0.02 1 276 465 37 ALA HA H 3.845 0.02 1 277 465 37 ALA HB H 1.318 0.02 1 278 465 37 ALA CA C 55.423 0.15 1 279 465 37 ALA N N 122.574 0.12 1 280 466 38 LYS H H 8.260 0.02 1 281 466 38 LYS HA H 3.594 0.02 1 282 466 38 LYS HB2 H 1.520 0.02 1 283 466 38 LYS HB3 H 1.520 0.02 1 284 466 38 LYS HG2 H 1.480 0.02 1 285 466 38 LYS HG3 H 1.480 0.02 1 286 466 38 LYS CA C 59.386 0.15 1 287 466 38 LYS N N 116.919 0.12 1 288 467 39 LYS H H 7.294 0.02 1 289 467 39 LYS HA H 3.874 0.02 1 290 467 39 LYS HB2 H 1.821 0.02 2 291 467 39 LYS HB3 H 1.720 0.02 2 292 467 39 LYS CA C 59.712 0.15 1 293 467 39 LYS N N 119.746 0.12 1 294 468 40 LEU H H 7.280 0.02 1 295 468 40 LEU HA H 3.766 0.02 1 296 468 40 LEU HB2 H 1.582 0.02 1 297 468 40 LEU HB3 H 1.582 0.02 1 298 468 40 LEU HG H 2.039 0.02 1 299 468 40 LEU HD1 H 0.716 0.02 2 300 468 40 LEU HD2 H 1.120 0.02 2 301 468 40 LEU CA C 58.127 0.15 1 302 468 40 LEU CG C 27.713 0.15 1 303 468 40 LEU N N 118.204 0.12 1 304 469 41 LYS H H 7.390 0.02 1 305 469 41 LYS HA H 3.950 0.02 1 306 469 41 LYS HB2 H 1.963 0.02 1 307 469 41 LYS HB3 H 1.963 0.02 1 308 469 41 LYS HD2 H 1.510 0.02 1 309 469 41 LYS HD3 H 1.510 0.02 1 310 469 41 LYS CA C 58.873 0.15 1 311 469 41 LYS N N 117.947 0.12 1 312 470 42 LYS H H 8.430 0.02 1 313 470 42 LYS HA H 3.990 0.02 1 314 470 42 LYS HB2 H 1.884 0.02 1 315 470 42 LYS HB3 H 1.884 0.02 1 316 470 42 LYS HG2 H 1.310 0.02 1 317 470 42 LYS HG3 H 1.310 0.02 1 318 470 42 LYS HD2 H 1.624 0.02 1 319 470 42 LYS HD3 H 1.624 0.02 1 320 470 42 LYS CA C 58.780 0.15 1 321 470 42 LYS N N 121.803 0.12 1 322 471 43 ARG H H 7.346 0.02 1 323 471 43 ARG HA H 4.265 0.02 1 324 471 43 ARG HB2 H 2.072 0.02 1 325 471 43 ARG HB3 H 2.072 0.02 1 326 471 43 ARG HG2 H 1.617 0.02 1 327 471 43 ARG HG3 H 1.617 0.02 1 328 471 43 ARG CA C 55.376 0.15 1 329 471 43 ARG N N 115.634 0.12 1 330 472 44 ASN H H 8.130 0.02 1 331 472 44 ASN HA H 4.276 0.02 1 332 472 44 ASN HB2 H 2.679 0.02 2 333 472 44 ASN HB3 H 3.074 0.02 2 334 472 44 ASN HD21 H 6.786 0.02 2 335 472 44 ASN HD22 H 7.507 0.02 2 336 472 44 ASN CA C 54.118 0.15 1 337 472 44 ASN CB C 37.170 0.15 1 338 472 44 ASN N N 116.148 0.12 1 339 472 44 ASN ND2 N 113.010 0.12 1 340 473 45 LYS H H 8.040 0.02 1 341 473 45 LYS HA H 4.484 0.02 1 342 473 45 LYS HB2 H 1.808 0.02 1 343 473 45 LYS HB3 H 1.808 0.02 1 344 473 45 LYS HG2 H 1.320 0.02 1 345 473 45 LYS HG3 H 1.320 0.02 1 346 473 45 LYS HD2 H 1.570 0.02 1 347 473 45 LYS HD3 H 1.570 0.02 1 348 473 45 LYS CA C 52.719 0.15 1 349 473 45 LYS N N 118.461 0.12 1 350 474 46 PRO HA H 4.394 0.02 1 351 474 46 PRO HB2 H 1.941 0.02 1 352 474 46 PRO HB3 H 1.941 0.02 1 353 474 46 PRO HG2 H 1.750 0.02 1 354 474 46 PRO HG3 H 1.750 0.02 1 355 474 46 PRO HD2 H 3.637 0.02 2 356 474 46 PRO HD3 H 3.456 0.02 2 357 474 46 PRO CA C 61.111 0.15 1 358 474 46 PRO CD C 49.349 0.15 1 359 475 47 CYS H H 8.540 0.02 1 360 475 47 CYS HA H 4.270 0.02 1 361 475 47 CYS HB2 H 2.980 0.02 2 362 475 47 CYS HB3 H 3.440 0.02 2 363 475 47 CYS CA C 57.661 0.15 1 364 475 47 CYS CB C 31.225 0.15 1 365 475 47 CYS N N 120.780 0.12 1 366 476 48 PRO HA H 4.240 0.02 1 367 476 48 PRO HB2 H 1.990 0.02 1 368 476 48 PRO HB3 H 1.990 0.02 1 369 476 48 PRO HG2 H 1.800 0.02 1 370 476 48 PRO HG3 H 1.800 0.02 1 371 476 48 PRO HD2 H 3.770 0.02 1 372 476 48 PRO HD3 H 3.770 0.02 1 373 476 48 PRO CA C 64.200 0.15 1 374 476 48 PRO CD C 50.420 0.15 1 375 477 49 VAL H H 8.095 0.02 1 376 477 49 VAL HA H 3.733 0.02 1 377 477 49 VAL HB H 1.259 0.02 1 378 477 49 VAL HG1 H 0.755 0.02 2 379 477 49 VAL HG2 H 0.264 0.02 2 380 477 49 VAL CA C 64.234 0.15 1 381 477 49 VAL CB C 32.330 0.15 1 382 477 49 VAL N N 117.433 0.12 1 383 478 50 CYS H H 7.140 0.02 1 384 478 50 CYS HA H 4.802 0.02 1 385 478 50 CYS HB2 H 3.180 0.02 2 386 478 50 CYS HB3 H 2.500 0.02 2 387 478 50 CYS CA C 57.381 0.15 1 388 478 50 CYS CB C 32.569 0.15 1 389 478 50 CYS N N 115.377 0.12 1 390 479 51 ARG H H 8.200 0.02 1 391 479 51 ARG HA H 3.817 0.02 1 392 479 51 ARG HB2 H 1.973 0.02 1 393 479 51 ARG HB3 H 1.973 0.02 1 394 479 51 ARG HG2 H 1.410 0.02 1 395 479 51 ARG HG3 H 1.410 0.02 1 396 479 51 ARG CA C 58.034 0.15 1 397 479 51 ARG N N 117.690 0.12 1 398 480 52 GLN H H 7.863 0.02 1 399 480 52 GLN HA H 4.544 0.02 1 400 480 52 GLN HB2 H 1.571 0.02 2 401 480 52 GLN HB3 H 1.898 0.02 2 402 480 52 GLN HG2 H 2.135 0.02 2 403 480 52 GLN HG3 H 2.210 0.02 2 404 480 52 GLN HE21 H 7.350 0.02 2 405 480 52 GLN HE22 H 6.670 0.02 2 406 480 52 GLN CA C 54.304 0.15 1 407 480 52 GLN N N 119.746 0.12 1 408 480 52 GLN NE2 N 113.540 0.12 1 409 481 53 PRO HA H 4.140 0.02 1 410 481 53 PRO HB2 H 2.190 0.02 2 411 481 53 PRO HB3 H 1.940 0.02 2 412 481 53 PRO CA C 62.400 0.15 1 413 482 54 ILE H H 8.840 0.02 1 414 482 54 ILE HA H 3.573 0.02 1 415 482 54 ILE HB H 1.702 0.02 1 416 482 54 ILE HG12 H 0.904 0.02 2 417 482 54 ILE HG13 H 1.350 0.02 2 418 482 54 ILE HG2 H 0.760 0.02 1 419 482 54 ILE HD1 H 0.670 0.02 1 420 482 54 ILE CA C 62.463 0.15 1 421 482 54 ILE CB C 38.700 0.15 1 422 482 54 ILE N N 122.061 0.12 1 423 483 55 GLN H H 8.650 0.02 1 424 483 55 GLN HA H 4.224 0.02 1 425 483 55 GLN HB2 H 1.950 0.02 2 426 483 55 GLN HB3 H 2.213 0.02 2 427 483 55 GLN HG2 H 2.430 0.02 1 428 483 55 GLN HG3 H 2.430 0.02 1 429 483 55 GLN HE21 H 7.552 0.02 2 430 483 55 GLN HE22 H 6.945 0.02 2 431 483 55 GLN CA C 58.174 0.15 1 432 483 55 GLN CG C 33.912 0.15 1 433 483 55 GLN N N 129.000 0.12 1 434 483 55 GLN NE2 N 113.517 0.12 1 435 484 56 MET H H 7.567 0.02 1 436 484 56 MET HA H 4.597 0.02 1 437 484 56 MET HB2 H 2.089 0.02 1 438 484 56 MET HB3 H 2.089 0.02 1 439 484 56 MET HE H 1.840 0.02 1 440 484 56 MET CA C 54.677 0.15 1 441 484 56 MET N N 112.807 0.12 1 442 485 57 ILE H H 8.375 0.02 1 443 485 57 ILE HA H 4.894 0.02 1 444 485 57 ILE HB H 1.772 0.02 1 445 485 57 ILE HG12 H 1.170 0.02 1 446 485 57 ILE HG13 H 1.170 0.02 1 447 485 57 ILE HG2 H 0.594 0.02 1 448 485 57 ILE HD1 H 0.950 0.02 1 449 485 57 ILE CA C 57.894 0.15 1 450 485 57 ILE CD1 C 13.530 0.15 1 451 485 57 ILE N N 121.546 0.12 1 452 486 58 VAL H H 8.550 0.02 1 453 486 58 VAL HA H 4.081 0.02 1 454 486 58 VAL HB H 1.366 0.02 1 455 486 58 VAL HG1 H 0.591 0.02 2 456 486 58 VAL HG2 H 0.334 0.02 2 457 486 58 VAL CA C 60.411 0.15 1 458 486 58 VAL CB C 35.350 0.15 1 459 486 58 VAL CG1 C 22.830 0.15 1 460 486 58 VAL CG2 C 19.931 0.15 1 461 486 58 VAL N N 125.658 0.12 1 462 487 59 LEU H H 8.130 0.02 1 463 487 59 LEU HA H 4.420 0.02 1 464 487 59 LEU HB2 H 1.440 0.02 1 465 487 59 LEU HB3 H 1.440 0.02 1 466 487 59 LEU HD1 H 0.450 0.02 2 467 487 59 LEU HD2 H 0.300 0.02 2 468 487 59 LEU CA C 55.516 0.15 1 469 487 59 LEU CD1 C 25.778 0.15 1 470 487 59 LEU CD2 C 23.034 0.15 1 471 487 59 LEU N N 134.141 0.12 1 472 488 60 THR H H 8.940 0.02 1 473 488 60 THR HA H 3.984 0.02 1 474 488 60 THR HB H 3.357 0.02 1 475 488 60 THR HG2 H 0.500 0.02 1 476 488 60 THR CA C 63.535 0.15 1 477 488 60 THR CB C 69.701 0.15 1 478 488 60 THR N N 125.401 0.12 1 479 489 61 TYR H H 8.250 0.02 1 480 489 61 TYR HA H 4.677 0.02 1 481 489 61 TYR HB2 H 2.777 0.02 2 482 489 61 TYR HB3 H 3.141 0.02 2 483 489 61 TYR HD1 H 7.020 0.02 1 484 489 61 TYR HD2 H 7.020 0.02 1 485 489 61 TYR HE1 H 6.700 0.02 1 486 489 61 TYR HE2 H 6.700 0.02 1 487 489 61 TYR CA C 56.122 0.15 1 488 489 61 TYR N N 122.831 0.12 1 489 490 62 PHE H H 9.200 0.02 1 490 490 62 PHE HA H 5.353 0.02 1 491 490 62 PHE HB2 H 2.943 0.02 2 492 490 62 PHE HB3 H 3.129 0.02 2 493 490 62 PHE HD1 H 7.290 0.02 1 494 490 62 PHE HD2 H 7.290 0.02 1 495 490 62 PHE HE1 H 7.230 0.02 1 496 490 62 PHE HE2 H 7.230 0.02 1 497 490 62 PHE HZ H 7.390 0.02 1 498 490 62 PHE CA C 54.491 0.15 1 499 490 62 PHE N N 122.574 0.12 1 500 491 63 PRO HD2 H 3.345 0.02 2 501 491 63 PRO HD3 H 3.611 0.02 2 stop_ save_