################################### # 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 19679 _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 . _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' . . . 19679 1 2 '2D 1H-13C HSQC' . . . 19679 1 3 '2D 1H-1H TOCSY' . . . 19679 1 4 '2D 1H-1H NOESY' . . . 19679 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 1 1 HIS HA H 1 4.6800 0.03 . 1 . . . A 1 HIS HA . 19679 1 2 . 1 1 1 1 HIS HB2 H 1 3.1480 0.03 . 2 . . . A 1 HIS HB2 . 19679 1 3 . 1 1 1 1 HIS HB3 H 1 3.2780 0.03 . 2 . . . A 1 HIS HB3 . 19679 1 4 . 1 1 1 1 HIS HD2 H 1 7.3870 0.03 . 1 . . . A 1 HIS HD2 . 19679 1 5 . 1 1 1 1 HIS HE1 H 1 8.6040 0.03 . 1 . . . A 1 HIS HE1 . 19679 1 6 . 1 1 1 1 HIS H H 1 8.3700 0.03 . 1 . . . A 1 HIS H1 . 19679 1 7 . 1 1 1 1 HIS CB C 13 28.7240 0.10 . 1 . . . A 1 HIS CB . 19679 1 8 . 1 1 1 1 HIS CD2 C 13 121.3000 0.10 . 1 . . . A 1 HIS CD2 . 19679 1 9 . 1 1 1 1 HIS CE1 C 13 136.3960 0.10 . 1 . . . A 1 HIS CE1 . 19679 1 10 . 1 1 2 2 GLN H H 1 8.8530 0.03 . 1 . . . A 2 GLN H . 19679 1 11 . 1 1 2 2 GLN HA H 1 4.4310 0.03 . 1 . . . A 2 GLN HA . 19679 1 12 . 1 1 2 2 GLN HB2 H 1 2.3250 0.03 . 2 . . . A 2 GLN HB2 . 19679 1 13 . 1 1 2 2 GLN HG2 H 1 1.9460 0.03 . 2 . . . A 2 GLN HG2 . 19679 1 14 . 1 1 2 2 GLN HG3 H 1 1.9950 0.03 . 2 . . . A 2 GLN HG3 . 19679 1 15 . 1 1 2 2 GLN CA C 13 55.7070 0.10 . 1 . . . A 2 GLN CA . 19679 1 16 . 1 1 2 2 GLN CG C 13 33.6520 0.10 . 1 . . . A 2 GLN CB . 19679 1 17 . 1 1 2 2 GLN CB C 13 28.9340 0.10 . 1 . . . A 2 GLN CG . 19679 1 18 . 1 1 2 2 GLN N N 15 124.3660 0.10 . 1 . . . A 2 GLN N . 19679 1 19 . 1 1 3 3 VAL H H 1 8.5060 0.03 . 1 . . . A 3 VAL H . 19679 1 20 . 1 1 3 3 VAL HA H 1 4.4360 0.03 . 1 . . . A 3 VAL HA . 19679 1 21 . 1 1 3 3 VAL HB H 1 2.0960 0.03 . 1 . . . A 3 VAL HB . 19679 1 22 . 1 1 3 3 VAL HG11 H 1 0.9860 0.03 . 2 . . . A 3 VAL HG11 . 19679 1 23 . 1 1 3 3 VAL HG12 H 1 0.9860 0.03 . 2 . . . A 3 VAL HG12 . 19679 1 24 . 1 1 3 3 VAL HG13 H 1 0.9860 0.03 . 2 . . . A 3 VAL HG13 . 19679 1 25 . 1 1 3 3 VAL HG21 H 1 0.9380 0.03 . 2 . . . A 3 VAL HG21 . 19679 1 26 . 1 1 3 3 VAL HG22 H 1 0.9380 0.03 . 2 . . . A 3 VAL HG22 . 19679 1 27 . 1 1 3 3 VAL HG23 H 1 0.9380 0.03 . 2 . . . A 3 VAL HG23 . 19679 1 28 . 1 1 3 3 VAL CA C 13 60.0510 0.10 . 1 . . . A 3 VAL CA . 19679 1 29 . 1 1 3 3 VAL CB C 13 32.5230 0.10 . 1 . . . A 3 VAL CB . 19679 1 30 . 1 1 3 3 VAL CG1 C 13 21.0490 0.10 . 2 . . . A 3 VAL CG1 . 19679 1 31 . 1 1 3 3 VAL CG2 C 13 20.1160 0.10 . 2 . . . A 3 VAL CG2 . 19679 1 32 . 1 1 3 3 VAL N N 15 124.2170 0.10 . 1 . . . A 3 VAL N . 19679 1 33 . 1 1 4 4 PRO HA H 1 4.3670 0.03 . 1 . . . A 4 PRO HA . 19679 1 34 . 1 1 4 4 PRO HB2 H 1 2.2540 0.03 . 2 . . . A 4 PRO HB2 . 19679 1 35 . 1 1 4 4 PRO HG2 H 1 1.9640 0.03 . 2 . . . A 4 PRO HG2 . 19679 1 36 . 1 1 4 4 PRO HG3 H 1 1.8670 0.03 . 2 . . . A 4 PRO HG3 . 19679 1 37 . 1 1 4 4 PRO HD2 H 1 3.8710 0.03 . 2 . . . A 4 PRO HD2 . 19679 1 38 . 1 1 4 4 PRO CA C 13 63.5920 0.10 . 1 . . . A 4 PRO CA . 19679 1 39 . 1 1 4 4 PRO CD C 13 51.1270 0.10 . 1 . . . A 4 PRO CD . 19679 1 40 . 1 1 5 5 SER H H 1 8.4290 0.03 . 1 . . . A 5 SER H . 19679 1 41 . 1 1 5 5 SER HA H 1 4.4510 0.03 . 1 . . . A 5 SER HA . 19679 1 42 . 1 1 5 5 SER HB2 H 1 3.8700 0.03 . 2 . . . A 5 SER HB2 . 19679 1 43 . 1 1 5 5 SER CA C 13 58.3280 0.10 . 1 . . . A 5 SER CA . 19679 1 44 . 1 1 5 5 SER CB C 13 64.0820 0.10 . 1 . . . A 5 SER CB . 19679 1 45 . 1 1 5 5 SER N N 15 116.6530 0.10 . 1 . . . A 5 SER N . 19679 1 46 . 1 1 6 6 GLY H H 1 8.2420 0.03 . 1 . . . A 6 GLY H . 19679 1 47 . 1 1 6 6 GLY HA2 H 1 4.1390 0.03 . 2 . . . A 6 GLY HA2 . 19679 1 48 . 1 1 6 6 GLY HA3 H 1 4.0600 0.03 . 2 . . . A 6 GLY HA3 . 19679 1 49 . 1 1 6 6 GLY CA C 13 44.5950 0.10 . 1 . . . A 6 GLY CA . 19679 1 50 . 1 1 6 6 GLY N N 15 110.6930 0.10 . 1 . . . A 6 GLY N . 19679 1 51 . 1 1 7 7 PRO HA H 1 4.3940 0.03 . 1 . . . A 7 PRO HA . 19679 1 52 . 1 1 7 7 PRO HB2 H 1 2.2410 0.03 . 2 . . . A 7 PRO HB2 . 19679 1 53 . 1 1 7 7 PRO HG2 H 1 1.8730 0.03 . 2 . . . A 7 PRO HG2 . 19679 1 54 . 1 1 7 7 PRO HG3 H 1 1.9840 0.03 . 2 . . . A 7 PRO HG3 . 19679 1 55 . 1 1 7 7 PRO HD2 H 1 3.5930 0.03 . 2 . . . A 7 PRO HD2 . 19679 1 56 . 1 1 7 7 PRO CA C 13 63.0330 0.10 . 1 . . . A 7 PRO CA . 19679 1 57 . 1 1 7 7 PRO CB C 13 32.1420 0.10 . 1 . . . A 7 PRO CB . 19679 1 58 . 1 1 7 7 PRO CG C 13 27.2000 0.10 . 1 . . . A 7 PRO CG . 19679 1 59 . 1 1 7 7 PRO CD C 13 49.7040 0.10 . 1 . . . A 7 PRO CD . 19679 1 60 . 1 1 8 8 ASN H H 1 8.3320 0.03 . 1 . . . A 8 ASN H . 19679 1 61 . 1 1 8 8 ASN HA H 1 4.6590 0.03 . 1 . . . A 8 ASN HA . 19679 1 62 . 1 1 8 8 ASN HB2 H 1 2.7340 0.03 . 2 . . . A 8 ASN HB2 . 19679 1 63 . 1 1 8 8 ASN HB3 H 1 2.7910 0.03 . 2 . . . A 8 ASN HB3 . 19679 1 64 . 1 1 8 8 ASN CA C 13 53.2190 0.10 . 1 . . . A 8 ASN CA . 19679 1 65 . 1 1 8 8 ASN CB C 13 38.8920 0.10 . 1 . . . A 8 ASN CB . 19679 1 66 . 1 1 8 8 ASN N N 15 119.7430 0.10 . 1 . . . A 8 ASN N . 19679 1 67 . 1 1 9 9 PRO HA H 1 4.5750 0.03 . 1 . . . A 9 PRO HA . 19679 1 68 . 1 1 9 9 PRO HB2 H 1 2.3100 0.03 . 2 . . . A 9 PRO HB2 . 19679 1 69 . 1 1 9 9 PRO HB3 H 1 2.0460 0.03 . 2 . . . A 9 PRO HB3 . 19679 1 70 . 1 1 9 9 PRO HG2 H 1 1.9190 0.03 . 2 . . . A 9 PRO HG2 . 19679 1 71 . 1 1 9 9 PRO HG3 H 1 1.8100 0.03 . 2 . . . A 9 PRO HG3 . 19679 1 72 . 1 1 9 9 PRO HD2 H 1 3.5270 0.03 . 2 . . . A 9 PRO HD2 . 19679 1 73 . 1 1 9 9 PRO CA C 13 62.3770 0.10 . 1 . . . A 9 PRO CA . 19679 1 74 . 1 1 9 9 PRO CB C 13 32.0450 0.10 . 1 . . . A 9 PRO CB . 19679 1 75 . 1 1 9 9 PRO CD C 13 50.3400 0.10 . 1 . . . A 9 PRO CD . 19679 1 76 . 1 1 10 10 LEU H H 1 8.1600 0.03 . 1 . . . A 10 LEU H . 19679 1 77 . 1 1 10 10 LEU HA H 1 4.2190 0.03 . 1 . . . A 10 LEU HA . 19679 1 78 . 1 1 10 10 LEU HB2 H 1 1.4330 0.03 . 2 . . . A 10 LEU HB2 . 19679 1 79 . 1 1 10 10 LEU HB3 H 1 1.5800 0.03 . 2 . . . A 10 LEU HB3 . 19679 1 80 . 1 1 10 10 LEU HG H 1 1.5360 0.03 . 1 . . . A 10 LEU HG . 19679 1 81 . 1 1 10 10 LEU HD11 H 1 0.8910 0.03 . 2 . . . A 10 LEU HD11 . 19679 1 82 . 1 1 10 10 LEU HD12 H 1 0.8910 0.03 . 2 . . . A 10 LEU HD12 . 19679 1 83 . 1 1 10 10 LEU HD13 H 1 0.8910 0.03 . 2 . . . A 10 LEU HD13 . 19679 1 84 . 1 1 10 10 LEU HD21 H 1 0.8260 0.03 . 2 . . . A 10 LEU HD21 . 19679 1 85 . 1 1 10 10 LEU HD22 H 1 0.8260 0.03 . 2 . . . A 10 LEU HD22 . 19679 1 86 . 1 1 10 10 LEU HD23 H 1 0.8260 0.03 . 2 . . . A 10 LEU HD23 . 19679 1 87 . 1 1 10 10 LEU CA C 13 55.2840 0.10 . 1 . . . A 10 LEU CA . 19679 1 88 . 1 1 10 10 LEU CB C 13 42.0460 0.10 . 1 . . . A 10 LEU CB . 19679 1 89 . 1 1 10 10 LEU CG C 13 27.0500 0.10 . 1 . . . A 10 LEU CG . 19679 1 90 . 1 1 10 10 LEU CD1 C 13 24.8400 0.10 . 2 . . . A 10 LEU CD1 . 19679 1 91 . 1 1 10 10 LEU CD2 C 13 23.2810 0.10 . 2 . . . A 10 LEU CD2 . 19679 1 92 . 1 1 10 10 LEU N N 15 120.4110 0.10 . 1 . . . A 10 LEU N . 19679 1 93 . 1 1 11 11 HIS H H 1 8.2880 0.03 . 1 . . . A 11 HIS H . 19679 1 94 . 1 1 11 11 HIS HA H 1 4.6780 0.03 . 1 . . . A 11 HIS HA . 19679 1 95 . 1 1 11 11 HIS HB2 H 1 3.1510 0.03 . 2 . . . A 11 HIS HB2 . 19679 1 96 . 1 1 11 11 HIS HB3 H 1 3.2790 0.03 . 2 . . . A 11 HIS HB3 . 19679 1 97 . 1 1 11 11 HIS HD2 H 1 7.2530 0.03 . 1 . . . A 11 HIS HD2 . 19679 1 98 . 1 1 11 11 HIS HE1 H 1 8.6620 0.03 . 1 . . . A 11 HIS HE1 . 19679 1 99 . 1 1 11 11 HIS CA C 13 54.9680 0.10 . 1 . . . A 11 HIS CA . 19679 1 100 . 1 1 11 11 HIS CD2 C 13 119.9860 0.10 . 1 . . . A 11 HIS CD2 . 19679 1 101 . 1 1 11 11 HIS CE1 C 13 137.2960 0.10 . 1 . . . A 11 HIS CE1 . 19679 1 102 . 1 1 11 11 HIS N N 15 118.0560 0.10 . 1 . . . A 11 HIS N . 19679 1 103 . 1 1 13 13 LYS H H 1 8.3050 0.03 . 1 . . . A 13 LYS H . 19679 1 104 . 1 1 13 13 LYS HA H 1 4.2640 0.03 . 1 . . . A 13 LYS HA . 19679 1 105 . 1 1 13 13 LYS HB2 H 1 1.8650 0.03 . 2 . . . A 13 LYS HB2 . 19679 1 106 . 1 1 13 13 LYS HB3 H 1 1.7400 0.03 . 2 . . . A 13 LYS HB3 . 19679 1 107 . 1 1 13 13 LYS HG2 H 1 1.4190 0.03 . 2 . . . A 13 LYS HG2 . 19679 1 108 . 1 1 13 13 LYS HD2 H 1 1.6610 0.03 . 2 . . . A 13 LYS HD2 . 19679 1 109 . 1 1 13 13 LYS CA C 13 56.2230 0.10 . 1 . . . A 13 LYS CA . 19679 1 110 . 1 1 13 13 LYS CB C 13 32.4680 0.10 . 1 . . . A 13 LYS CB . 19679 1 111 . 1 1 13 13 LYS CG C 13 24.7160 0.10 . 1 . . . A 13 LYS CG . 19679 1 112 . 1 1 13 13 LYS CE C 13 42.1700 0.10 . 1 . . . A 13 LYS CE . 19679 1 113 . 1 1 13 13 LYS N N 15 105.3460 0.10 . 1 . . . A 13 LYS N . 19679 1 114 . 1 1 14 14 LYS H H 1 8.2650 0.03 . 1 . . . A 14 LYS H . 19679 1 115 . 1 1 14 14 LYS HA H 1 4.2970 0.03 . 1 . . . A 14 LYS HA . 19679 1 116 . 1 1 14 14 LYS HB2 H 1 1.8490 0.03 . 2 . . . A 14 LYS HB2 . 19679 1 117 . 1 1 14 14 LYS HB3 H 1 1.7430 0.03 . 2 . . . A 14 LYS HB3 . 19679 1 118 . 1 1 14 14 LYS HG2 H 1 1.4310 0.03 . 2 . . . A 14 LYS HG2 . 19679 1 119 . 1 1 14 14 LYS HD2 H 1 1.6650 0.03 . 2 . . . A 14 LYS HD2 . 19679 1 120 . 1 1 14 14 LYS HE2 H 1 3.6420 0.03 . 2 . . . A 14 LYS HE2 . 19679 1 121 . 1 1 14 14 LYS CA C 13 56.4450 0.10 . 1 . . . A 14 LYS CA . 19679 1 122 . 1 1 14 14 LYS CB C 13 33.0780 0.10 . 1 . . . A 14 LYS CB . 19679 1 123 . 1 1 14 14 LYS CD C 13 29.1310 0.10 . 1 . . . A 14 LYS CD . 19679 1 124 . 1 1 14 14 LYS N N 15 122.0250 0.10 . 1 . . . A 14 LYS N . 19679 1 stop_ save_