################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shiftlist _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50426 1 2 '3D CBCACONH' . . . 50426 1 3 '3D HNCACB' . . . 50426 1 4 '3D HNCO' . . . 50426 1 5 '3D HN(CA)CO' . . . 50426 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50426 1 2 $software_2 . . 50426 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ARG N N 15 125.547 0.000 . . . . . . . 504 R N . 50426 1 2 . 1 . 1 4 4 PHE H H 1 7.478 0.000 . . . . . . . 507 F HN . 50426 1 3 . 1 . 1 4 4 PHE N N 15 117.569 0.000 . . . . . . . 507 F N . 50426 1 4 . 1 . 1 5 5 THR H H 1 8.710 0.000 . . . . . . . 508 T HN . 50426 1 5 . 1 . 1 5 5 THR N N 15 112.328 0.000 . . . . . . . 508 T N . 50426 1 6 . 1 . 1 6 6 TYR H H 1 8.808 0.000 . . . . . . . 509 Y HN . 50426 1 7 . 1 . 1 6 6 TYR N N 15 119.049 0.000 . . . . . . . 509 Y N . 50426 1 8 . 1 . 1 7 7 ALA H H 1 8.954 0.000 . . . . . . . 510 A HN . 50426 1 9 . 1 . 1 7 7 ALA N N 15 119.608 0.000 . . . . . . . 510 A N . 50426 1 10 . 1 . 1 8 8 THR H H 1 7.639 0.000 . . . . . . . 511 T HN . 50426 1 11 . 1 . 1 8 8 THR N N 15 114.611 0.000 . . . . . . . 511 T N . 50426 1 12 . 1 . 1 9 9 LEU H H 1 7.834 0.000 . . . . . . . 512 L HN . 50426 1 13 . 1 . 1 9 9 LEU N N 15 122.395 0.000 . . . . . . . 512 L N . 50426 1 14 . 1 . 1 10 10 ILE H H 1 8.773 0.000 . . . . . . . 513 I HN . 50426 1 15 . 1 . 1 10 10 ILE N N 15 118.545 0.000 . . . . . . . 513 I N . 50426 1 16 . 1 . 1 11 11 ARG H H 1 7.696 0.000 . . . . . . . 514 R HN . 50426 1 17 . 1 . 1 11 11 ARG N N 15 116.256 0.000 . . . . . . . 514 R N . 50426 1 18 . 1 . 1 12 12 GLN H H 1 7.646 0.000 . . . . . . . 515 Q HN . 50426 1 19 . 1 . 1 12 12 GLN N N 15 120.002 0.000 . . . . . . . 515 Q N . 50426 1 20 . 1 . 1 13 13 ALA H H 1 7.186 0.000 . . . . . . . 516 A HN . 50426 1 21 . 1 . 1 13 13 ALA N N 15 120.150 0.000 . . . . . . . 516 A N . 50426 1 22 . 1 . 1 14 14 ILE H H 1 7.452 0.000 . . . . . . . 517 I HN . 50426 1 23 . 1 . 1 14 14 ILE N N 15 115.552 0.000 . . . . . . . 517 I N . 50426 1 24 . 1 . 1 15 15 MET H H 1 8.713 0.000 . . . . . . . 518 M HN . 50426 1 25 . 1 . 1 15 15 MET N N 15 119.223 0.000 . . . . . . . 518 M N . 50426 1 26 . 1 . 1 16 16 GLU H H 1 7.561 0.000 . . . . . . . 519 E HN . 50426 1 27 . 1 . 1 16 16 GLU N N 15 117.040 0.000 . . . . . . . 519 E N . 50426 1 28 . 1 . 1 17 17 SER H H 1 7.439 0.000 . . . . . . . 520 S HN . 50426 1 29 . 1 . 1 17 17 SER N N 15 116.794 0.000 . . . . . . . 520 S N . 50426 1 30 . 1 . 1 18 18 SER H H 1 8.977 0.000 . . . . . . . 521 S HN . 50426 1 31 . 1 . 1 18 18 SER N N 15 119.961 0.000 . . . . . . . 521 S N . 50426 1 32 . 1 . 1 19 19 ASP H H 1 8.416 0.000 . . . . . . . 522 D HN . 50426 1 33 . 1 . 1 19 19 ASP N N 15 117.472 0.000 . . . . . . . 522 D N . 50426 1 34 . 1 . 1 20 20 ARG H H 1 7.872 0.000 . . . . . . . 523 R HN . 50426 1 35 . 1 . 1 20 20 ARG N N 15 116.910 0.000 . . . . . . . 523 R N . 50426 1 36 . 1 . 1 21 21 GLN H H 1 7.322 0.000 . . . . . . . 524 Q HN . 50426 1 37 . 1 . 1 21 21 GLN N N 15 113.001 0.000 . . . . . . . 524 Q N . 50426 1 38 . 1 . 1 22 22 LEU H H 1 8.495 0.000 . . . . . . . 525 L HN . 50426 1 39 . 1 . 1 22 22 LEU N N 15 120.912 0.000 . . . . . . . 525 L N . 50426 1 40 . 1 . 1 24 24 LEU H H 1 9.166 0.000 . . . . . . . 527 L HN . 50426 1 41 . 1 . 1 24 24 LEU N N 15 121.774 0.000 . . . . . . . 527 L N . 50426 1 42 . 1 . 1 25 25 ASN H H 1 8.266 0.000 . . . . . . . 528 N HN . 50426 1 43 . 1 . 1 25 25 ASN N N 15 113.603 0.000 . . . . . . . 528 N N . 50426 1 44 . 1 . 1 27 27 ILE H H 1 8.326 0.000 . . . . . . . 530 I HN . 50426 1 45 . 1 . 1 27 27 ILE N N 15 124.577 0.000 . . . . . . . 530 I N . 50426 1 46 . 1 . 1 28 28 TYR H H 1 8.488 0.000 . . . . . . . 531 Y HN . 50426 1 47 . 1 . 1 28 28 TYR N N 15 117.853 0.000 . . . . . . . 531 Y N . 50426 1 48 . 1 . 1 29 29 SER H H 1 8.357 0.000 . . . . . . . 532 S HN . 50426 1 49 . 1 . 1 29 29 SER N N 15 113.070 0.000 . . . . . . . 532 S N . 50426 1 50 . 1 . 1 30 30 TRP H H 1 8.223 0.000 . . . . . . . 533 W HN . 50426 1 51 . 1 . 1 30 30 TRP N N 15 123.109 0.000 . . . . . . . 533 W N . 50426 1 52 . 1 . 1 31 31 PHE H H 1 8.692 0.000 . . . . . . . 534 F HN . 50426 1 53 . 1 . 1 31 31 PHE N N 15 121.963 0.000 . . . . . . . 534 F N . 50426 1 54 . 1 . 1 32 32 THR H H 1 7.954 0.000 . . . . . . . 535 T HN . 50426 1 55 . 1 . 1 32 32 THR N N 15 107.871 0.000 . . . . . . . 535 T N . 50426 1 56 . 1 . 1 33 33 ARG H H 1 8.118 0.000 . . . . . . . 536 R HN . 50426 1 57 . 1 . 1 33 33 ARG N N 15 119.928 0.000 . . . . . . . 536 R N . 50426 1 58 . 1 . 1 34 34 THR H H 1 7.365 0.000 . . . . . . . 537 T HN . 50426 1 59 . 1 . 1 34 34 THR N N 15 115.408 0.000 . . . . . . . 537 T N . 50426 1 60 . 1 . 1 35 35 PHE H H 1 7.610 0.000 . . . . . . . 538 F HN . 50426 1 61 . 1 . 1 35 35 PHE N N 15 117.152 0.000 . . . . . . . 538 F N . 50426 1 62 . 1 . 1 36 36 ALA H H 1 8.624 0.000 . . . . . . . 539 A HN . 50426 1 63 . 1 . 1 36 36 ALA N N 15 126.699 0.000 . . . . . . . 539 A N . 50426 1 64 . 1 . 1 37 37 TYR H H 1 8.649 0.000 . . . . . . . 540 Y HN . 50426 1 65 . 1 . 1 37 37 TYR N N 15 117.192 0.000 . . . . . . . 540 Y N . 50426 1 66 . 1 . 1 38 38 PHE H H 1 7.029 0.000 . . . . . . . 541 F HN . 50426 1 67 . 1 . 1 38 38 PHE N N 15 113.583 0.000 . . . . . . . 541 F N . 50426 1 68 . 1 . 1 39 39 ARG H H 1 7.681 0.000 . . . . . . . 542 R HN . 50426 1 69 . 1 . 1 39 39 ARG N N 15 119.564 0.000 . . . . . . . 542 R N . 50426 1 70 . 1 . 1 41 41 ASN H H 1 8.530 0.000 . . . . . . . 544 N HN . 50426 1 71 . 1 . 1 41 41 ASN N N 15 116.744 0.000 . . . . . . . 544 N N . 50426 1 72 . 1 . 1 42 42 ALA H H 1 7.992 0.000 . . . . . . . 545 A HN . 50426 1 73 . 1 . 1 42 42 ALA N N 15 122.055 0.000 . . . . . . . 545 A N . 50426 1 74 . 1 . 1 43 43 ALA H H 1 8.349 0.000 . . . . . . . 546 A HN . 50426 1 75 . 1 . 1 43 43 ALA N N 15 119.152 0.000 . . . . . . . 546 A N . 50426 1 76 . 1 . 1 44 44 THR H H 1 7.814 0.000 . . . . . . . 547 T HN . 50426 1 77 . 1 . 1 44 44 THR N N 15 111.964 0.000 . . . . . . . 547 T N . 50426 1 78 . 1 . 1 45 45 TRP H H 1 7.668 0.000 . . . . . . . 548 W HN . 50426 1 79 . 1 . 1 45 45 TRP N N 15 120.943 0.000 . . . . . . . 548 W N . 50426 1 80 . 1 . 1 46 46 LYS H H 1 7.058 0.000 . . . . . . . 549 K HN . 50426 1 81 . 1 . 1 46 46 LYS N N 15 123.468 0.000 . . . . . . . 549 K N . 50426 1 82 . 1 . 1 47 47 ASN H H 1 7.351 0.000 . . . . . . . 550 N HN . 50426 1 83 . 1 . 1 47 47 ASN N N 15 117.479 0.000 . . . . . . . 550 N N . 50426 1 84 . 1 . 1 48 48 ALA H H 1 7.368 0.000 . . . . . . . 551 A HN . 50426 1 85 . 1 . 1 48 48 ALA N N 15 123.204 0.000 . . . . . . . 551 A N . 50426 1 86 . 1 . 1 49 49 VAL H H 1 8.247 0.000 . . . . . . . 552 V HN . 50426 1 87 . 1 . 1 49 49 VAL N N 15 122.326 0.000 . . . . . . . 552 V N . 50426 1 88 . 1 . 1 50 50 ARG H H 1 7.688 0.000 . . . . . . . 553 R HN . 50426 1 89 . 1 . 1 50 50 ARG N N 15 117.744 0.000 . . . . . . . 553 R N . 50426 1 90 . 1 . 1 51 51 HIS H H 1 8.406 0.000 . . . . . . . 554 H HN . 50426 1 91 . 1 . 1 51 51 HIS N N 15 118.144 0.000 . . . . . . . 554 H N . 50426 1 92 . 1 . 1 52 52 ASN H H 1 8.103 0.000 . . . . . . . 555 N HN . 50426 1 93 . 1 . 1 52 52 ASN N N 15 117.303 0.000 . . . . . . . 555 N N . 50426 1 94 . 1 . 1 53 53 LEU H H 1 7.697 0.000 . . . . . . . 556 L HN . 50426 1 95 . 1 . 1 53 53 LEU N N 15 119.012 0.000 . . . . . . . 556 L N . 50426 1 96 . 1 . 1 55 55 LEU H H 1 7.723 0.000 . . . . . . . 558 L HN . 50426 1 97 . 1 . 1 55 55 LEU N N 15 120.910 0.000 . . . . . . . 558 L N . 50426 1 98 . 1 . 1 56 56 HIS H H 1 7.372 0.000 . . . . . . . 559 H HN . 50426 1 99 . 1 . 1 56 56 HIS N N 15 116.429 0.000 . . . . . . . 559 H N . 50426 1 100 . 1 . 1 57 57 LYS H H 1 8.649 0.000 . . . . . . . 560 K HN . 50426 1 101 . 1 . 1 57 57 LYS N N 15 124.001 0.000 . . . . . . . 560 K N . 50426 1 102 . 1 . 1 58 58 CYS H H 1 7.934 0.000 . . . . . . . 561 C HN . 50426 1 103 . 1 . 1 58 58 CYS N N 15 112.161 0.000 . . . . . . . 561 C N . 50426 1 104 . 1 . 1 59 59 PHE H H 1 7.896 0.000 . . . . . . . 562 F HN . 50426 1 105 . 1 . 1 59 59 PHE N N 15 123.600 0.000 . . . . . . . 562 F N . 50426 1 106 . 1 . 1 62 62 VAL H H 1 8.964 0.000 . . . . . . . 565 V HN . 50426 1 107 . 1 . 1 62 62 VAL N N 15 128.114 0.000 . . . . . . . 565 V N . 50426 1 108 . 1 . 1 63 63 GLU H H 1 8.294 0.000 . . . . . . . 566 E HN . 50426 1 109 . 1 . 1 63 63 GLU N N 15 124.147 0.000 . . . . . . . 566 E N . 50426 1 110 . 1 . 1 64 64 ASN H H 1 8.314 0.000 . . . . . . . 567 N HN . 50426 1 111 . 1 . 1 64 64 ASN N N 15 122.127 0.000 . . . . . . . 567 N N . 50426 1 112 . 1 . 1 65 65 VAL H H 1 8.033 0.000 . . . . . . . 568 V HN . 50426 1 113 . 1 . 1 65 65 VAL N N 15 119.333 0.000 . . . . . . . 568 V N . 50426 1 114 . 1 . 1 66 66 LYS H H 1 8.307 0.000 . . . . . . . 569 K HN . 50426 1 115 . 1 . 1 66 66 LYS N N 15 119.515 0.000 . . . . . . . 569 K N . 50426 1 116 . 1 . 1 67 67 GLY H H 1 7.768 0.000 . . . . . . . 570 G HN . 50426 1 117 . 1 . 1 67 67 GLY N N 15 109.409 0.000 . . . . . . . 570 G N . 50426 1 118 . 1 . 1 68 68 ALA H H 1 8.088 0.000 . . . . . . . 571 A HN . 50426 1 119 . 1 . 1 68 68 ALA N N 15 124.446 0.000 . . . . . . . 571 A N . 50426 1 120 . 1 . 1 69 69 VAL H H 1 8.494 0.000 . . . . . . . 572 V HN . 50426 1 121 . 1 . 1 69 69 VAL N N 15 116.729 0.000 . . . . . . . 572 V N . 50426 1 122 . 1 . 1 70 70 TRP H H 1 9.007 0.000 . . . . . . . 573 W HN . 50426 1 123 . 1 . 1 70 70 TRP N N 15 121.910 0.000 . . . . . . . 573 W N . 50426 1 124 . 1 . 1 73 73 ASP H H 1 9.241 0.000 . . . . . . . 576 D HN . 50426 1 125 . 1 . 1 73 73 ASP N N 15 127.928 0.000 . . . . . . . 576 D N . 50426 1 126 . 1 . 1 74 74 GLU H H 1 8.600 0.000 . . . . . . . 577 E HN . 50426 1 127 . 1 . 1 74 74 GLU N N 15 127.181 0.000 . . . . . . . 577 E N . 50426 1 128 . 1 . 1 75 75 VAL H H 1 7.839 0.000 . . . . . . . 578 V HN . 50426 1 129 . 1 . 1 75 75 VAL N N 15 120.095 0.000 . . . . . . . 578 V N . 50426 1 130 . 1 . 1 76 76 GLU H H 1 7.541 0.000 . . . . . . . 579 E HN . 50426 1 131 . 1 . 1 76 76 GLU N N 15 119.915 0.000 . . . . . . . 579 E N . 50426 1 132 . 1 . 1 77 77 TYR H H 1 8.614 0.000 . . . . . . . 580 Y HN . 50426 1 133 . 1 . 1 77 77 TYR N N 15 121.055 0.000 . . . . . . . 580 Y N . 50426 1 134 . 1 . 1 78 78 GLN H H 1 8.129 0.000 . . . . . . . 581 Q HN . 50426 1 135 . 1 . 1 78 78 GLN N N 15 116.577 0.000 . . . . . . . 581 Q N . 50426 1 136 . 1 . 1 79 79 LYS H H 1 7.620 0.000 . . . . . . . 582 K HN . 50426 1 137 . 1 . 1 79 79 LYS N N 15 119.444 0.000 . . . . . . . 582 K N . 50426 1 138 . 1 . 1 80 80 ARG H H 1 7.521 0.000 . . . . . . . 583 R HN . 50426 1 139 . 1 . 1 80 80 ARG N N 15 118.097 0.000 . . . . . . . 583 R N . 50426 1 140 . 1 . 1 81 81 ARG H H 1 7.848 0.000 . . . . . . . 584 R HN . 50426 1 141 . 1 . 1 81 81 ARG N N 15 120.116 0.000 . . . . . . . 584 R N . 50426 1 142 . 1 . 1 82 82 SER H H 1 8.027 0.000 . . . . . . . 585 S HN . 50426 1 143 . 1 . 1 82 82 SER N N 15 115.309 0.000 . . . . . . . 585 S N . 50426 1 144 . 1 . 1 83 83 GLN H H 1 8.054 0.000 . . . . . . . 586 Q HN . 50426 1 145 . 1 . 1 83 83 GLN N N 15 121.769 0.000 . . . . . . . 586 Q N . 50426 1 146 . 1 . 1 84 84 LYS H H 1 8.183 0.000 . . . . . . . 587 K HN . 50426 1 147 . 1 . 1 84 84 LYS N N 15 122.245 0.000 . . . . . . . 587 K N . 50426 1 148 . 1 . 1 85 85 ILE H H 1 8.169 0.000 . . . . . . . 588 I HN . 50426 1 149 . 1 . 1 85 85 ILE N N 15 122.245 0.000 . . . . . . . 588 I N . 50426 1 150 . 1 . 1 86 86 THR H H 1 8.190 0.000 . . . . . . . 589 T HN . 50426 1 151 . 1 . 1 86 86 THR N N 15 118.211 0.000 . . . . . . . 589 T N . 50426 1 152 . 1 . 1 87 87 GLY H H 1 8.354 0.000 . . . . . . . 590 G HN . 50426 1 153 . 1 . 1 87 87 GLY N N 15 111.415 0.000 . . . . . . . 590 G N . 50426 1 154 . 1 . 1 88 88 SER H H 1 8.134 0.000 . . . . . . . 591 S HN . 50426 1 155 . 1 . 1 88 88 SER N N 15 116.780 0.000 . . . . . . . 591 S N . 50426 1 156 . 1 . 1 90 90 THR H H 1 8.176 0.000 . . . . . . . 593 T HN . 50426 1 157 . 1 . 1 90 90 THR N N 15 114.912 0.000 . . . . . . . 593 T N . 50426 1 158 . 1 . 1 91 91 LEU H H 1 7.827 0.000 . . . . . . . 594 L HN . 50426 1 159 . 1 . 1 91 91 LEU N N 15 130.363 0.000 . . . . . . . 594 L N . 50426 1 stop_ save_