################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15497 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 2 '3D CBCA(CO)NH' . . . 15497 1 4 '3D HNCACB' . . . 15497 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 $NMRView . . 15497 1 2 $NMRPipe . . 15497 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 10 10 TYR H H 1 7.68 0.02 . 1 . . . . 530 TYR HN . 15497 1 2 . 1 1 10 10 TYR CA C 13 57.9 0.2 . 1 . . . . 530 TYR CA . 15497 1 3 . 1 1 10 10 TYR CB C 13 38.5 0.2 . 1 . . . . 530 TYR CB . 15497 1 4 . 1 1 10 10 TYR N N 15 119.39 0.2 . 1 . . . . 530 TYR N . 15497 1 5 . 1 1 11 11 ASN H H 1 8.07 0.02 . 1 . . . . 531 ASN HN . 15497 1 6 . 1 1 11 11 ASN CA C 13 53.04 0.2 . 1 . . . . 531 ASN CA . 15497 1 7 . 1 1 11 11 ASN CB C 13 39.11 0.2 . 1 . . . . 531 ASN CB . 15497 1 8 . 1 1 11 11 ASN N N 15 119.17 0.2 . 1 . . . . 531 ASN N . 15497 1 9 . 1 1 12 12 THR H H 1 7.94 0.02 . 1 . . . . 532 THR HN . 15497 1 10 . 1 1 12 12 THR CA C 13 62.06 0.2 . 1 . . . . 532 THR CA . 15497 1 11 . 1 1 12 12 THR CB C 13 70.3 0.2 . 1 . . . . 532 THR CB . 15497 1 12 . 1 1 12 12 THR N N 15 113.59 0.2 . 1 . . . . 532 THR N . 15497 1 13 . 1 1 13 13 ALA H H 1 8.4 0.02 . 1 . . . . 533 ALA HN . 15497 1 14 . 1 1 13 13 ALA CA C 13 53.6 0.2 . 1 . . . . 533 ALA CA . 15497 1 15 . 1 1 13 13 ALA CB C 13 18.91 0.2 . 1 . . . . 533 ALA CB . 15497 1 16 . 1 1 13 13 ALA N N 15 125.15 0.2 . 1 . . . . 533 ALA N . 15497 1 17 . 1 1 14 14 GLU H H 1 8.3 0.02 . 1 . . . . 534 GLU HN . 15497 1 18 . 1 1 14 14 GLU CA C 13 57.68 0.2 . 1 . . . . 534 GLU CA . 15497 1 19 . 1 1 14 14 GLU CB C 13 30.06 0.2 . 1 . . . . 534 GLU CB . 15497 1 20 . 1 1 14 14 GLU N N 15 118.82 0.2 . 1 . . . . 534 GLU N . 15497 1 21 . 1 1 15 15 TYR H H 1 7.94 0.02 . 1 . . . . 535 TYR HN . 15497 1 22 . 1 1 15 15 TYR CA C 13 59.14 0.2 . 1 . . . . 535 TYR CA . 15497 1 23 . 1 1 15 15 TYR CB C 13 38.64 0.2 . 1 . . . . 535 TYR CB . 15497 1 24 . 1 1 15 15 TYR N N 15 120.99 0.2 . 1 . . . . 535 TYR N . 15497 1 25 . 1 1 16 16 LYS H H 1 8 0.02 . 1 . . . . 536 LYS HN . 15497 1 26 . 1 1 16 16 LYS CA C 13 57.03 0.2 . 1 . . . . 536 LYS CA . 15497 1 27 . 1 1 16 16 LYS CB C 13 32.77 0.2 . 1 . . . . 536 LYS CB . 15497 1 28 . 1 1 16 16 LYS N N 15 121.38 0.2 . 1 . . . . 536 LYS N . 15497 1 29 . 1 1 17 17 SER H H 1 8.1 0.02 . 1 . . . . 537 SER HN . 15497 1 30 . 1 1 17 17 SER CA C 13 59.01 0.2 . 1 . . . . 537 SER CA . 15497 1 31 . 1 1 17 17 SER CB C 13 63.59 0.2 . 1 . . . . 537 SER CB . 15497 1 32 . 1 1 17 17 SER N N 15 115.73 0.2 . 1 . . . . 537 SER N . 15497 1 33 . 1 1 18 18 LEU H H 1 8.04 0.02 . 1 . . . . 538 LEU HN . 15497 1 34 . 1 1 18 18 LEU CA C 13 55.76 0.2 . 1 . . . . 538 LEU CA . 15497 1 35 . 1 1 18 18 LEU CB C 13 42.3 0.2 . 1 . . . . 538 LEU CB . 15497 1 36 . 1 1 18 18 LEU N N 15 123.8 0.2 . 1 . . . . 538 LEU N . 15497 1 37 . 1 1 19 19 ILE H H 1 7.91 0.02 . 1 . . . . 539 ILE HN . 15497 1 38 . 1 1 19 19 ILE CA C 13 61.87 0.2 . 1 . . . . 539 ILE CA . 15497 1 39 . 1 1 19 19 ILE CB C 13 38.41 0.2 . 1 . . . . 539 ILE CB . 15497 1 40 . 1 1 19 19 ILE N N 15 119.74 0.2 . 1 . . . . 539 ILE N . 15497 1 41 . 1 1 20 20 SER H H 1 8.13 0.02 . 1 . . . . 540 SER HN . 15497 1 42 . 1 1 20 20 SER CA C 13 58.8 0.2 . 1 . . . . 540 SER CA . 15497 1 43 . 1 1 20 20 SER CB C 13 63.75 0.2 . 1 . . . . 540 SER CB . 15497 1 44 . 1 1 20 20 SER N N 15 118.64 0.2 . 1 . . . . 540 SER N . 15497 1 45 . 1 1 21 21 GLU H H 1 8.33 0.02 . 1 . . . . 541 GLU HN . 15497 1 46 . 1 1 21 21 GLU CA C 13 57.28 0.2 . 1 . . . . 541 GLU CA . 15497 1 47 . 1 1 21 21 GLU CB C 13 30.04 0.2 . 1 . . . . 541 GLU CB . 15497 1 48 . 1 1 21 21 GLU N N 15 122.61 0.2 . 1 . . . . 541 GLU N . 15497 1 49 . 1 1 22 22 ARG H H 1 8.1 0.02 . 1 . . . . 542 ARG HN . 15497 1 50 . 1 1 22 22 ARG CA C 13 56.87 0.2 . 1 . . . . 542 ARG CA . 15497 1 51 . 1 1 22 22 ARG CB C 13 30.76 0.2 . 1 . . . . 542 ARG CB . 15497 1 52 . 1 1 22 22 ARG N N 15 120.2 0.2 . 1 . . . . 542 ARG N . 15497 1 53 . 1 1 23 23 GLU H H 1 8.2 0.02 . 1 . . . . 543 GLU HN . 15497 1 54 . 1 1 23 23 GLU CA C 13 57.05 0.2 . 1 . . . . 543 GLU CA . 15497 1 55 . 1 1 23 23 GLU CB C 13 30.27 0.2 . 1 . . . . 543 GLU CB . 15497 1 56 . 1 1 23 23 GLU N N 15 121 0.2 . 1 . . . . 543 GLU N . 15497 1 57 . 1 1 24 24 ILE H H 1 8.06 0.02 . 1 . . . . 544 ILE HN . 15497 1 58 . 1 1 24 24 ILE CA C 13 61.66 0.2 . 1 . . . . 544 ILE CA . 15497 1 59 . 1 1 24 24 ILE CB C 13 38.61 0.2 . 1 . . . . 544 ILE CB . 15497 1 60 . 1 1 24 24 ILE N N 15 121.87 0.2 . 1 . . . . 544 ILE N . 15497 1 61 . 1 1 25 25 GLN H H 1 8.34 0.02 . 1 . . . . 545 GLN HN . 15497 1 62 . 1 1 25 25 GLN CA C 13 56.06 0.2 . 1 . . . . 545 GLN CA . 15497 1 63 . 1 1 25 25 GLN CB C 13 29.23 0.2 . 1 . . . . 545 GLN CB . 15497 1 64 . 1 1 25 25 GLN N N 15 123.75 0.2 . 1 . . . . 545 GLN N . 15497 1 65 . 1 1 26 26 LYS H H 1 8.32 0.02 . 1 . . . . 546 LYS HN . 15497 1 66 . 1 1 26 26 LYS CA C 13 56.99 0.2 . 1 . . . . 546 LYS CA . 15497 1 67 . 1 1 26 26 LYS CB C 13 30.18 0.2 . 1 . . . . 546 LYS CB . 15497 1 68 . 1 1 26 26 LYS N N 15 122.61 0.2 . 1 . . . . 546 LYS N . 15497 1 69 . 1 1 27 27 THR H H 1 8.17 0.02 . 1 . . . . 547 THR HN . 15497 1 70 . 1 1 27 27 THR CA C 13 62.12 0.2 . 1 . . . . 547 THR CA . 15497 1 71 . 1 1 27 27 THR CB C 13 69.73 0.2 . 1 . . . . 547 THR CB . 15497 1 72 . 1 1 27 27 THR N N 15 114.91 0.2 . 1 . . . . 547 THR N . 15497 1 73 . 1 1 28 28 THR H H 1 8.14 0.02 . 1 . . . . 548 THR HN . 15497 1 74 . 1 1 28 28 THR CA C 13 62.1 0.2 . 1 . . . . 548 THR CA . 15497 1 75 . 1 1 28 28 THR CB C 13 69.78 0.2 . 1 . . . . 548 THR CB . 15497 1 76 . 1 1 28 28 THR N N 15 117.51 0.2 . 1 . . . . 548 THR N . 15497 1 77 . 1 1 29 29 GLN H H 1 8.31 0.02 . 1 . . . . 549 GLN HN . 15497 1 78 . 1 1 29 29 GLN CA C 13 55.58 0.2 . 1 . . . . 549 GLN CA . 15497 1 79 . 1 1 29 29 GLN CB C 13 29.73 0.2 . 1 . . . . 549 GLN CB . 15497 1 80 . 1 1 29 29 GLN N N 15 123.24 0.2 . 1 . . . . 549 GLN N . 15497 1 81 . 1 1 30 30 ILE H H 1 8.23 0.02 . 1 . . . . 550 ILE HN . 15497 1 82 . 1 1 30 30 ILE CA C 13 61.01 0.2 . 1 . . . . 550 ILE CA . 15497 1 83 . 1 1 30 30 ILE CB C 13 38.61 0.2 . 1 . . . . 550 ILE CB . 15497 1 84 . 1 1 30 30 ILE N N 15 123.29 0.2 . 1 . . . . 550 ILE N . 15497 1 85 . 1 1 31 31 ILE H H 1 8.33 0.02 . 1 . . . . 551 ILE HN . 15497 1 86 . 1 1 31 31 ILE CA C 13 58.29 0.2 . 1 . . . . 551 ILE CA . 15497 1 87 . 1 1 31 31 ILE CB C 13 38.58 0.2 . 1 . . . . 551 ILE CB . 15497 1 88 . 1 1 31 31 ILE N N 15 127.6 0.2 . 1 . . . . 551 ILE N . 15497 1 89 . 1 1 33 33 SER H H 1 8.35 0.02 . 1 . . . . 553 SER HN . 15497 1 90 . 1 1 33 33 SER CA C 13 58.43 0.2 . 1 . . . . 553 SER CA . 15497 1 91 . 1 1 33 33 SER CB C 13 63.98 0.2 . 1 . . . . 553 SER CB . 15497 1 92 . 1 1 33 33 SER N N 15 116.11 0.2 . 1 . . . . 553 SER N . 15497 1 93 . 1 1 34 34 GLU H H 1 8.53 0.02 . 1 . . . . 554 GLU HN . 15497 1 94 . 1 1 34 34 GLU CA C 13 56.92 0.2 . 1 . . . . 554 GLU CA . 15497 1 95 . 1 1 34 34 GLU CB C 13 30.35 0.2 . 1 . . . . 554 GLU CB . 15497 1 96 . 1 1 34 34 GLU N N 15 122.68 0.2 . 1 . . . . 554 GLU N . 15497 1 97 . 1 1 35 35 THR H H 1 8.17 0.02 . 1 . . . . 555 THR HN . 15497 1 98 . 1 1 35 35 THR CA C 13 62.12 0.2 . 1 . . . . 555 THR CA . 15497 1 99 . 1 1 35 35 THR CB C 13 69.73 0.2 . 1 . . . . 555 THR CB . 15497 1 100 . 1 1 35 35 THR N N 15 114.91 0.2 . 1 . . . . 555 THR N . 15497 1 101 . 1 1 36 36 THR H H 1 8.14 0.02 . 1 . . . . 556 THR HN . 15497 1 102 . 1 1 36 36 THR CA C 13 62.19 0.2 . 1 . . . . 556 THR CA . 15497 1 103 . 1 1 36 36 THR CB C 13 69.73 0.2 . 1 . . . . 556 THR CB . 15497 1 104 . 1 1 36 36 THR N N 15 117.51 0.2 . 1 . . . . 556 THR N . 15497 1 105 . 1 1 37 37 LEU H H 1 8.23 0.02 . 1 . . . . 557 LEU HN . 15497 1 106 . 1 1 37 37 LEU CA C 13 55.33 0.2 . 1 . . . . 557 LEU CA . 15497 1 107 . 1 1 37 37 LEU CB C 13 42.39 0.2 . 1 . . . . 557 LEU CB . 15497 1 108 . 1 1 37 37 LEU N N 15 125.05 0.2 . 1 . . . . 557 LEU N . 15497 1 109 . 1 1 38 38 LEU H H 1 8.23 0.02 . 1 . . . . 558 LEU HN . 15497 1 110 . 1 1 38 38 LEU CA C 13 55.21 0.2 . 1 . . . . 558 LEU CA . 15497 1 111 . 1 1 38 38 LEU CB C 13 42.38 0.2 . 1 . . . . 558 LEU CB . 15497 1 112 . 1 1 38 38 LEU N N 15 123.33 0.2 . 1 . . . . 558 LEU N . 15497 1 113 . 1 1 39 39 GLU H H 1 8.34 0.02 . 1 . . . . 559 GLU HN . 15497 1 114 . 1 1 39 39 GLU CA C 13 56.92 0.2 . 1 . . . . 559 GLU CA . 15497 1 115 . 1 1 39 39 GLU CB C 13 30.44 0.2 . 1 . . . . 559 GLU CB . 15497 1 116 . 1 1 39 39 GLU N N 15 121.49 0.2 . 1 . . . . 559 GLU N . 15497 1 117 . 1 1 40 40 ASP H H 1 8.3 0.02 . 1 . . . . 560 ASP HN . 15497 1 118 . 1 1 40 40 ASP CA C 13 54.56 0.2 . 1 . . . . 560 ASP CA . 15497 1 119 . 1 1 40 40 ASP CB C 13 41.32 0.2 . 1 . . . . 560 ASP CB . 15497 1 120 . 1 1 40 40 ASP N N 15 120.97 0.2 . 1 . . . . 560 ASP N . 15497 1 121 . 1 1 41 41 GLU H H 1 8.4 0.02 . 1 . . . . 561 GLU HN . 15497 1 122 . 1 1 41 41 GLU CA C 13 57.46 0.2 . 1 . . . . 561 GLU CA . 15497 1 123 . 1 1 41 41 GLU CB C 13 30.04 0.2 . 1 . . . . 561 GLU CB . 15497 1 124 . 1 1 41 41 GLU N N 15 121.7 0.2 . 1 . . . . 561 GLU N . 15497 1 125 . 1 1 42 42 LYS H H 1 8.24 0.02 . 1 . . . . 562 LYS HN . 15497 1 126 . 1 1 42 42 LYS CA C 13 56.91 0.2 . 1 . . . . 562 LYS CA . 15497 1 127 . 1 1 42 42 LYS CB C 13 32.68 0.2 . 1 . . . . 562 LYS CB . 15497 1 128 . 1 1 42 42 LYS N N 15 120.99 0.2 . 1 . . . . 562 LYS N . 15497 1 129 . 1 1 43 43 SER H H 1 8.13 0.02 . 1 . . . . 563 SER HN . 15497 1 130 . 1 1 43 43 SER CA C 13 58.75 0.2 . 1 . . . . 563 SER CA . 15497 1 131 . 1 1 43 43 SER CB C 13 63.64 0.2 . 1 . . . . 563 SER CB . 15497 1 132 . 1 1 43 43 SER N N 15 115.8 0.2 . 1 . . . . 563 SER N . 15497 1 133 . 1 1 44 44 LEU H H 1 8.09 0.02 . 1 . . . . 564 LEU HN . 15497 1 134 . 1 1 44 44 LEU CA C 13 55.64 0.2 . 1 . . . . 564 LEU CA . 15497 1 135 . 1 1 44 44 LEU CB C 13 42.31 0.2 . 1 . . . . 564 LEU CB . 15497 1 136 . 1 1 44 44 LEU N N 15 123.69 0.2 . 1 . . . . 564 LEU N . 15497 1 137 . 1 1 45 45 VAL H H 1 7.92 0.02 . 1 . . . . 565 VAL HN . 15497 1 138 . 1 1 45 45 VAL CA C 13 61.95 0.2 . 1 . . . . 565 VAL CA . 15497 1 139 . 1 1 45 45 VAL CB C 13 32.73 0.2 . 1 . . . . 565 VAL CB . 15497 1 140 . 1 1 45 45 VAL N N 15 119.66 0.2 . 1 . . . . 565 VAL N . 15497 1 141 . 1 1 46 46 SER H H 1 8.14 0.02 . 1 . . . . 566 SER HN . 15497 1 142 . 1 1 46 46 SER CA C 13 58.05 0.2 . 1 . . . . 566 SER CA . 15497 1 143 . 1 1 46 46 SER CB C 13 63.77 0.2 . 1 . . . . 566 SER CB . 15497 1 144 . 1 1 46 46 SER N N 15 118.65 0.2 . 1 . . . . 566 SER N . 15497 1 145 . 1 1 47 47 TYR H H 1 8.06 0.02 . 1 . . . . 567 TYR HN . 15497 1 146 . 1 1 47 47 TYR CA C 13 57.89 0.2 . 1 . . . . 567 TYR CA . 15497 1 147 . 1 1 47 47 TYR CB C 13 38.6 0.2 . 1 . . . . 567 TYR CB . 15497 1 148 . 1 1 47 47 TYR N N 15 121.89 0.2 . 1 . . . . 567 TYR N . 15497 1 149 . 1 1 48 48 LEU H H 1 7.91 0.02 . 1 . . . . 568 LEU HN . 15497 1 150 . 1 1 48 48 LEU CA C 13 55.07 0.2 . 1 . . . . 568 LEU CA . 15497 1 151 . 1 1 48 48 LEU CB C 13 42.48 0.2 . 1 . . . . 568 LEU CB . 15497 1 152 . 1 1 48 48 LEU N N 15 122.62 0.2 . 1 . . . . 568 LEU N . 15497 1 153 . 1 1 49 49 ASN H H 1 8.07 0.02 . 1 . . . . 569 ASN HN . 15497 1 154 . 1 1 49 49 ASN CA C 13 53.17 0.2 . 1 . . . . 569 ASN CA . 15497 1 155 . 1 1 49 49 ASN CB C 13 39.21 0.2 . 1 . . . . 569 ASN CB . 15497 1 156 . 1 1 49 49 ASN N N 15 119.21 0.2 . 1 . . . . 569 ASN N . 15497 1 157 . 1 1 50 50 TYR H H 1 7.54 0.02 . 1 . . . . 570 TYR HN . 15497 1 158 . 1 1 50 50 TYR CA C 13 59.11 0.2 . 1 . . . . 570 TYR CA . 15497 1 159 . 1 1 50 50 TYR CB C 13 37.01 0.2 . 1 . . . . 570 TYR CB . 15497 1 160 . 1 1 50 50 TYR N N 15 125.13 0.2 . 1 . . . . 570 TYR N . 15497 1 stop_ save_