################################### # 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 30090 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D TROSY HNCA' . . . 30090 1 2 '3D TROSY HNCOCA' . . . 30090 1 3 '3D TROSY HNCACO' . . . 30090 1 4 '3D TROSY HNCO' . . . 30090 1 5 '3D 15N NOESY-TROSY-HSQC' . . . 30090 1 9 '3D 15N NOESY-TROSY-HSQC (short mixing time)' . . . 30090 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 . . 30090 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 2 2 TRP C C 13 177.26 0.001 . 1 . . . . A 678 TRP C . 30090 1 2 . 1 . 1 2 2 TRP CA C 13 59.49 0.002 . 1 . . . . A 678 TRP CA . 30090 1 3 . 1 . 1 3 3 LEU H H 1 7.81 0.002 . 1 . . . . A 679 LEU H . 30090 1 4 . 1 . 1 3 3 LEU C C 13 178.38 0.001 . 1 . . . . A 679 LEU C . 30090 1 5 . 1 . 1 3 3 LEU CA C 13 57.07 0.002 . 1 . . . . A 679 LEU CA . 30090 1 6 . 1 . 1 3 3 LEU N N 15 119.64 0.010 . 1 . . . . A 679 LEU N . 30090 1 7 . 1 . 1 4 4 TRP H H 1 7.82 0.002 . 1 . . . . A 680 TRP H . 30090 1 8 . 1 . 1 4 4 TRP C C 13 175.25 0.001 . 1 . . . . A 680 TRP C . 30090 1 9 . 1 . 1 4 4 TRP CA C 13 60.46 0.002 . 1 . . . . A 680 TRP CA . 30090 1 10 . 1 . 1 4 4 TRP N N 15 120.61 0.010 . 1 . . . . A 680 TRP N . 30090 1 11 . 1 . 1 5 5 TYR H H 1 7.82 0.002 . 1 . . . . A 681 TYR H . 30090 1 12 . 1 . 1 5 5 TYR C C 13 177.63 0.001 . 1 . . . . A 681 TYR C . 30090 1 13 . 1 . 1 5 5 TYR CA C 13 60.27 0.002 . 1 . . . . A 681 TYR CA . 30090 1 14 . 1 . 1 5 5 TYR N N 15 116.01 0.010 . 1 . . . . A 681 TYR N . 30090 1 15 . 1 . 1 6 6 ILE H H 1 8.15 0.002 . 1 . . . . A 682 ILE H . 30090 1 16 . 1 . 1 6 6 ILE C C 13 176.82 0.001 . 1 . . . . A 682 ILE C . 30090 1 17 . 1 . 1 6 6 ILE CA C 13 63.89 0.002 . 1 . . . . A 682 ILE CA . 30090 1 18 . 1 . 1 6 6 ILE N N 15 118.31 0.010 . 1 . . . . A 682 ILE N . 30090 1 19 . 1 . 1 7 7 ARG H H 1 8.10 0.002 . 1 . . . . A 683 ARG H . 30090 1 20 . 1 . 1 7 7 ARG C C 13 177.34 0.001 . 1 . . . . A 683 ARG C . 30090 1 21 . 1 . 1 7 7 ARG CA C 13 59.69 0.002 . 1 . . . . A 683 ARG CA . 30090 1 22 . 1 . 1 7 7 ARG N N 15 120.08 0.010 . 1 . . . . A 683 ARG N . 30090 1 23 . 1 . 1 8 8 ILE H H 1 7.86 0.002 . 1 . . . . A 684 ILE H . 30090 1 24 . 1 . 1 8 8 ILE C C 13 176.90 0.001 . 1 . . . . A 684 ILE C . 30090 1 25 . 1 . 1 8 8 ILE CA C 13 63.22 0.002 . 1 . . . . A 684 ILE CA . 30090 1 26 . 1 . 1 8 8 ILE N N 15 117.25 0.010 . 1 . . . . A 684 ILE N . 30090 1 27 . 1 . 1 9 9 PHE H H 1 8.25 0.002 . 1 . . . . A 685 PHE H . 30090 1 28 . 1 . 1 9 9 PHE C C 13 176.16 0.001 . 1 . . . . A 685 PHE C . 30090 1 29 . 1 . 1 9 9 PHE CA C 13 61.14 0.002 . 1 . . . . A 685 PHE CA . 30090 1 30 . 1 . 1 9 9 PHE N N 15 120.44 0.010 . 1 . . . . A 685 PHE N . 30090 1 31 . 1 . 1 10 10 ILE H H 1 8.42 0.002 . 1 . . . . A 686 ILE H . 30090 1 32 . 1 . 1 10 10 ILE C C 13 177.33 0.001 . 1 . . . . A 686 ILE C . 30090 1 33 . 1 . 1 10 10 ILE CA C 13 64.24 0.002 . 1 . . . . A 686 ILE CA . 30090 1 34 . 1 . 1 10 10 ILE N N 15 118.22 0.010 . 1 . . . . A 686 ILE N . 30090 1 35 . 1 . 1 11 11 ILE H H 1 8.12 0.002 . 1 . . . . A 687 ILE H . 30090 1 36 . 1 . 1 11 11 ILE C C 13 178.40 0.001 . 1 . . . . A 687 ILE C . 30090 1 37 . 1 . 1 11 11 ILE CA C 13 64.67 0.002 . 1 . . . . A 687 ILE CA . 30090 1 38 . 1 . 1 11 11 ILE N N 15 120.08 0.010 . 1 . . . . A 687 ILE N . 30090 1 39 . 1 . 1 12 12 ILE H H 1 8.54 0.002 . 1 . . . . A 688 ILE H . 30090 1 40 . 1 . 1 12 12 ILE C C 13 176.78 0.001 . 1 . . . . A 688 ILE C . 30090 1 41 . 1 . 1 12 12 ILE CA C 13 65.29 0.002 . 1 . . . . A 688 ILE CA . 30090 1 42 . 1 . 1 12 12 ILE N N 15 122.03 0.010 . 1 . . . . A 688 ILE N . 30090 1 43 . 1 . 1 13 13 VAL H H 1 8.40 0.002 . 1 . . . . A 689 VAL H . 30090 1 44 . 1 . 1 13 13 VAL C C 13 177.59 0.001 . 1 . . . . A 689 VAL C . 30090 1 45 . 1 . 1 13 13 VAL CA C 13 66.32 0.002 . 1 . . . . A 689 VAL CA . 30090 1 46 . 1 . 1 13 13 VAL N N 15 118.58 0.010 . 1 . . . . A 689 VAL N . 30090 1 47 . 1 . 1 14 14 GLY H H 1 8.87 0.002 . 1 . . . . A 690 GLY H . 30090 1 48 . 1 . 1 14 14 GLY C C 13 174.80 0.001 . 1 . . . . A 690 GLY C . 30090 1 49 . 1 . 1 14 14 GLY CA C 13 46.62 0.002 . 1 . . . . A 690 GLY CA . 30090 1 50 . 1 . 1 14 14 GLY N N 15 107.06 0.010 . 1 . . . . A 690 GLY N . 30090 1 51 . 1 . 1 15 15 SER H H 1 8.16 0.002 . 1 . . . . A 691 SER H . 30090 1 52 . 1 . 1 15 15 SER C C 13 174.98 0.001 . 1 . . . . A 691 SER C . 30090 1 53 . 1 . 1 15 15 SER CA C 13 62.73 0.002 . 1 . . . . A 691 SER CA . 30090 1 54 . 1 . 1 15 15 SER N N 15 118.22 0.010 . 1 . . . . A 691 SER N . 30090 1 55 . 1 . 1 16 16 LEU H H 1 7.93 0.002 . 1 . . . . A 692 LEU H . 30090 1 56 . 1 . 1 16 16 LEU C C 13 178.33 0.001 . 1 . . . . A 692 LEU C . 30090 1 57 . 1 . 1 16 16 LEU CA C 13 57.31 0.002 . 1 . . . . A 692 LEU CA . 30090 1 58 . 1 . 1 16 16 LEU N N 15 121.77 0.010 . 1 . . . . A 692 LEU N . 30090 1 59 . 1 . 1 17 17 ILE H H 1 8.15 0.002 . 1 . . . . A 693 ILE H . 30090 1 60 . 1 . 1 17 17 ILE C C 13 177.65 0.001 . 1 . . . . A 693 ILE C . 30090 1 61 . 1 . 1 17 17 ILE CA C 13 64.08 0.002 . 1 . . . . A 693 ILE CA . 30090 1 62 . 1 . 1 17 17 ILE N N 15 118.58 0.010 . 1 . . . . A 693 ILE N . 30090 1 63 . 1 . 1 18 18 GLY H H 1 8.61 0.002 . 1 . . . . A 694 GLY H . 30090 1 64 . 1 . 1 18 18 GLY C C 13 174.51 0.001 . 1 . . . . A 694 GLY C . 30090 1 65 . 1 . 1 18 18 GLY CA C 13 46.84 0.002 . 1 . . . . A 694 GLY CA . 30090 1 66 . 1 . 1 18 18 GLY N N 15 107.59 0.010 . 1 . . . . A 694 GLY N . 30090 1 67 . 1 . 1 19 19 LEU H H 1 8.51 0.002 . 1 . . . . A 695 LEU H . 30090 1 68 . 1 . 1 19 19 LEU C C 13 177.60 0.001 . 1 . . . . A 695 LEU C . 30090 1 69 . 1 . 1 19 19 LEU CA C 13 57.10 0.002 . 1 . . . . A 695 LEU CA . 30090 1 70 . 1 . 1 19 19 LEU N N 15 121.24 0.010 . 1 . . . . A 695 LEU N . 30090 1 71 . 1 . 1 20 20 ARG H H 1 8.01 0.002 . 1 . . . . A 696 ARG H . 30090 1 72 . 1 . 1 20 20 ARG C C 13 179.05 0.001 . 1 . . . . A 696 ARG C . 30090 1 73 . 1 . 1 20 20 ARG CA C 13 58.14 0.002 . 1 . . . . A 696 ARG CA . 30090 1 74 . 1 . 1 20 20 ARG N N 15 119.11 0.010 . 1 . . . . A 696 ARG N . 30090 1 75 . 1 . 1 21 21 ILE H H 1 8.26 0.002 . 1 . . . . A 697 ILE H . 30090 1 76 . 1 . 1 21 21 ILE C C 13 176.85 0.001 . 1 . . . . A 697 ILE C . 30090 1 77 . 1 . 1 21 21 ILE CA C 13 64.67 0.002 . 1 . . . . A 697 ILE CA . 30090 1 78 . 1 . 1 21 21 ILE N N 15 120.26 0.010 . 1 . . . . A 697 ILE N . 30090 1 79 . 1 . 1 22 22 VAL H H 1 8.35 0.002 . 1 . . . . A 698 VAL H . 30090 1 80 . 1 . 1 22 22 VAL C C 13 177.25 0.001 . 1 . . . . A 698 VAL C . 30090 1 81 . 1 . 1 22 22 VAL CA C 13 66.63 0.002 . 1 . . . . A 698 VAL CA . 30090 1 82 . 1 . 1 22 22 VAL N N 15 120.08 0.010 . 1 . . . . A 698 VAL N . 30090 1 83 . 1 . 1 23 23 PHE H H 1 8.52 0.002 . 1 . . . . A 699 PHE H . 30090 1 84 . 1 . 1 23 23 PHE C C 13 177.60 0.001 . 1 . . . . A 699 PHE C . 30090 1 85 . 1 . 1 23 23 PHE CA C 13 60.94 0.002 . 1 . . . . A 699 PHE CA . 30090 1 86 . 1 . 1 23 23 PHE N N 15 117.96 0.010 . 1 . . . . A 699 PHE N . 30090 1 87 . 1 . 1 24 24 ALA H H 1 8.15 0.002 . 1 . . . . A 700 ALA H . 30090 1 88 . 1 . 1 24 24 ALA C C 13 180.08 0.001 . 1 . . . . A 700 ALA C . 30090 1 89 . 1 . 1 24 24 ALA CA C 13 54.29 0.002 . 1 . . . . A 700 ALA CA . 30090 1 90 . 1 . 1 24 24 ALA N N 15 123.10 0.010 . 1 . . . . A 700 ALA N . 30090 1 91 . 1 . 1 25 25 VAL H H 1 8.42 0.002 . 1 . . . . A 701 VAL H . 30090 1 92 . 1 . 1 25 25 VAL C C 13 177.13 0.001 . 1 . . . . A 701 VAL C . 30090 1 93 . 1 . 1 25 25 VAL CA C 13 65.90 0.002 . 1 . . . . A 701 VAL CA . 30090 1 94 . 1 . 1 25 25 VAL N N 15 118.84 0.010 . 1 . . . . A 701 VAL N . 30090 1 95 . 1 . 1 26 26 LEU H H 1 8.45 0.002 . 1 . . . . A 702 LEU H . 30090 1 96 . 1 . 1 26 26 LEU C C 13 178.37 0.001 . 1 . . . . A 702 LEU C . 30090 1 97 . 1 . 1 26 26 LEU CA C 13 57.31 0.002 . 1 . . . . A 702 LEU CA . 30090 1 98 . 1 . 1 26 26 LEU N N 15 119.46 0.010 . 1 . . . . A 702 LEU N . 30090 1 99 . 1 . 1 27 27 SER H H 1 8.14 0.002 . 1 . . . . A 703 SER H . 30090 1 100 . 1 . 1 27 27 SER C C 13 176.38 0.001 . 1 . . . . A 703 SER C . 30090 1 101 . 1 . 1 27 27 SER CA C 13 60.94 0.002 . 1 . . . . A 703 SER CA . 30090 1 102 . 1 . 1 27 27 SER N N 15 114.50 0.010 . 1 . . . . A 703 SER N . 30090 1 103 . 1 . 1 28 28 LEU H H 1 7.72 0.002 . 1 . . . . A 704 LEU H . 30090 1 104 . 1 . 1 28 28 LEU C C 13 178.05 0.001 . 1 . . . . A 704 LEU C . 30090 1 105 . 1 . 1 28 28 LEU CA C 13 57.31 0.002 . 1 . . . . A 704 LEU CA . 30090 1 106 . 1 . 1 28 28 LEU N N 15 122.83 0.010 . 1 . . . . A 704 LEU N . 30090 1 107 . 1 . 1 29 29 VAL H H 1 8.33 0.002 . 1 . . . . A 705 VAL H . 30090 1 108 . 1 . 1 29 29 VAL C C 13 177.05 0.001 . 1 . . . . A 705 VAL C . 30090 1 109 . 1 . 1 29 29 VAL CA C 13 65.70 0.002 . 1 . . . . A 705 VAL CA . 30090 1 110 . 1 . 1 29 29 VAL N N 15 118.40 0.010 . 1 . . . . A 705 VAL N . 30090 1 111 . 1 . 1 30 30 ASN H H 1 8.18 0.002 . 1 . . . . A 706 ASN H . 30090 1 112 . 1 . 1 30 30 ASN C C 13 176.62 0.001 . 1 . . . . A 706 ASN C . 30090 1 113 . 1 . 1 30 30 ASN CA C 13 55.45 0.002 . 1 . . . . A 706 ASN CA . 30090 1 114 . 1 . 1 30 30 ASN N N 15 117.51 0.010 . 1 . . . . A 706 ASN N . 30090 1 115 . 1 . 1 31 31 ARG H H 1 7.92 0.002 . 1 . . . . A 707 ARG H . 30090 1 116 . 1 . 1 31 31 ARG C C 13 178.57 0.001 . 1 . . . . A 707 ARG C . 30090 1 117 . 1 . 1 31 31 ARG CA C 13 58.14 0.002 . 1 . . . . A 707 ARG CA . 30090 1 118 . 1 . 1 31 31 ARG N N 15 119.29 0.010 . 1 . . . . A 707 ARG N . 30090 1 119 . 1 . 1 32 32 VAL H H 1 8.14 0.002 . 1 . . . . A 708 VAL H . 30090 1 120 . 1 . 1 32 32 VAL C C 13 178.01 0.001 . 1 . . . . A 708 VAL C . 30090 1 121 . 1 . 1 32 32 VAL CA C 13 64.36 0.002 . 1 . . . . A 708 VAL CA . 30090 1 122 . 1 . 1 32 32 VAL N N 15 119.38 0.010 . 1 . . . . A 708 VAL N . 30090 1 123 . 1 . 1 33 33 ARG H H 1 8.23 0.002 . 1 . . . . A 709 ARG H . 30090 1 124 . 1 . 1 33 33 ARG C C 13 177.08 0.001 . 1 . . . . A 709 ARG C . 30090 1 125 . 1 . 1 33 33 ARG CA C 13 57.72 0.002 . 1 . . . . A 709 ARG CA . 30090 1 126 . 1 . 1 33 33 ARG N N 15 120.17 0.010 . 1 . . . . A 709 ARG N . 30090 1 127 . 1 . 1 34 34 GLN H H 1 7.80 0.002 . 1 . . . . A 710 GLN H . 30090 1 128 . 1 . 1 34 34 GLN C C 13 176.34 0.001 . 1 . . . . A 710 GLN C . 30090 1 129 . 1 . 1 34 34 GLN CA C 13 55.92 0.002 . 1 . . . . A 710 GLN CA . 30090 1 130 . 1 . 1 34 34 GLN N N 15 117.43 0.010 . 1 . . . . A 710 GLN N . 30090 1 131 . 1 . 1 35 35 GLY H H 1 7.89 0.002 . 1 . . . . A 711 GLY H . 30090 1 132 . 1 . 1 35 35 GLY C C 13 173.35 0.001 . 1 . . . . A 711 GLY C . 30090 1 133 . 1 . 1 35 35 GLY CA C 13 44.51 0.002 . 1 . . . . A 711 GLY CA . 30090 1 134 . 1 . 1 35 35 GLY N N 15 107.77 0.010 . 1 . . . . A 711 GLY N . 30090 1 135 . 1 . 1 36 36 TYR H H 1 7.89 0.002 . 1 . . . . A 712 TYR H . 30090 1 136 . 1 . 1 36 36 TYR C C 13 174.74 0.001 . 1 . . . . A 712 TYR C . 30090 1 137 . 1 . 1 36 36 TYR CA C 13 57.00 0.002 . 1 . . . . A 712 TYR CA . 30090 1 138 . 1 . 1 36 36 TYR N N 15 120.44 0.010 . 1 . . . . A 712 TYR N . 30090 1 139 . 1 . 1 37 37 SER H H 1 8.06 0.002 . 1 . . . . A 713 SER H . 30090 1 140 . 1 . 1 37 37 SER C C 13 172.40 0.001 . 1 . . . . A 713 SER C . 30090 1 141 . 1 . 1 37 37 SER CA C 13 54.93 0.002 . 1 . . . . A 713 SER CA . 30090 1 142 . 1 . 1 37 37 SER N N 15 118.58 0.010 . 1 . . . . A 713 SER N . 30090 1 143 . 1 . 1 38 38 PRO C C 13 176.01 0.001 . 1 . . . . A 714 PRO C . 30090 1 144 . 1 . 1 39 39 LEU H H 1 8.12 0.002 . 1 . . . . A 715 LEU H . 30090 1 145 . 1 . 1 39 39 LEU C C 13 175.94 0.001 . 1 . . . . A 715 LEU C . 30090 1 146 . 1 . 1 39 39 LEU N N 15 120.44 0.010 . 1 . . . . A 715 LEU N . 30090 1 147 . 1 . 1 40 40 SER H H 1 7.64 0.002 . 1 . . . . A 716 SER H . 30090 1 148 . 1 . 1 40 40 SER C C 13 177.94 0.001 . 1 . . . . A 716 SER C . 30090 1 149 . 1 . 1 40 40 SER N N 15 121.32 0.010 . 1 . . . . A 716 SER N . 30090 1 stop_ save_