################################### # 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 19677 _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' . . . 19677 1 2 '2D 1H-13C HSQC' . . . 19677 1 3 '2D 1H-1H TOCSY' . . . 19677 1 4 '2D 1H-1H NOESY' . . . 19677 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 5.0310 0.03 . 1 . . . A 1 HIS HA . 19677 1 2 . 1 1 1 1 HIS HB2 H 1 2.6850 0.03 . 2 . . . A 1 HIS HB2 . 19677 1 3 . 1 1 1 1 HIS HB3 H 1 2.8370 0.03 . 2 . . . A 1 HIS HB3 . 19677 1 4 . 1 1 1 1 HIS H H 1 8.7700 0.03 . 1 . . . A 1 HIS H1 . 19677 1 5 . 1 1 1 1 HIS CA C 13 51.6140 0.10 . 1 . . . A 1 HIS CA . 19677 1 6 . 1 1 1 1 HIS N N 15 120.9210 0.10 . 1 . . . A 1 HIS N . 19677 1 7 . 1 1 2 2 GLU H H 1 8.8300 0.03 . 1 . . . A 2 GLU H . 19677 1 8 . 1 1 2 2 GLU HA H 1 4.4420 0.03 . 1 . . . A 2 GLU HA . 19677 1 9 . 1 1 2 2 GLU HB2 H 1 1.9430 0.03 . 2 . . . A 2 GLU HB2 . 19677 1 10 . 1 1 2 2 GLU HB3 H 1 2.0230 0.03 . 2 . . . A 2 GLU HB3 . 19677 1 11 . 1 1 2 2 GLU HG2 H 1 2.4040 0.03 . 2 . . . A 2 GLU HG2 . 19677 1 12 . 1 1 2 2 GLU CA C 13 55.7280 0.10 . 1 . . . A 2 GLU CA . 19677 1 13 . 1 1 2 2 GLU CB C 13 29.2700 0.10 . 1 . . . A 2 GLU CB . 19677 1 14 . 1 1 2 2 GLU CG C 13 32.8950 0.10 . 1 . . . A 2 GLU CG . 19677 1 15 . 1 1 2 2 GLU N N 15 124.3840 0.10 . 1 . . . A 2 GLU N . 19677 1 16 . 1 1 3 3 VAL H H 1 8.4810 0.03 . 1 . . . A 3 VAL H . 19677 1 17 . 1 1 3 3 VAL HA H 1 4.4380 0.03 . 1 . . . A 3 VAL HA . 19677 1 18 . 1 1 3 3 VAL HB H 1 2.0890 0.03 . 1 . . . A 3 VAL HB . 19677 1 19 . 1 1 3 3 VAL HG11 H 1 0.9300 0.03 . 2 . . . A 3 VAL HG11 . 19677 1 20 . 1 1 3 3 VAL HG12 H 1 0.9300 0.03 . 2 . . . A 3 VAL HG12 . 19677 1 21 . 1 1 3 3 VAL HG13 H 1 0.9300 0.03 . 2 . . . A 3 VAL HG13 . 19677 1 22 . 1 1 3 3 VAL HG21 H 1 0.9780 0.03 . 2 . . . A 3 VAL HG21 . 19677 1 23 . 1 1 3 3 VAL HG22 H 1 0.9780 0.03 . 2 . . . A 3 VAL HG22 . 19677 1 24 . 1 1 3 3 VAL HG23 H 1 0.9780 0.03 . 2 . . . A 3 VAL HG23 . 19677 1 25 . 1 1 3 3 VAL CA C 13 59.9780 0.10 . 1 . . . A 3 VAL CA . 19677 1 26 . 1 1 3 3 VAL CB C 13 32.6620 0.10 . 1 . . . A 3 VAL CB . 19677 1 27 . 1 1 3 3 VAL CG1 C 13 20.1530 0.10 . 2 . . . A 3 VAL CG1 . 19677 1 28 . 1 1 3 3 VAL CG2 C 13 21.0020 0.10 . 2 . . . A 3 VAL CG2 . 19677 1 29 . 1 1 3 3 VAL N N 15 123.9120 0.10 . 1 . . . A 3 VAL N . 19677 1 30 . 1 1 4 4 PRO HA H 1 4.4030 0.03 . 1 . . . A 4 PRO HA . 19677 1 31 . 1 1 4 4 PRO HB2 H 1 1.9770 0.03 . 2 . . . A 4 PRO HB2 . 19677 1 32 . 1 1 4 4 PRO HB3 H 1 1.8890 0.03 . 2 . . . A 4 PRO HB3 . 19677 1 33 . 1 1 4 4 PRO HG2 H 1 2.2280 0.03 . 2 . . . A 4 PRO HG2 . 19677 1 34 . 1 1 4 4 PRO HD2 H 1 3.5910 0.03 . 2 . . . A 4 PRO HD2 . 19677 1 35 . 1 1 4 4 PRO CA C 13 63.0690 0.10 . 1 . . . A 4 PRO CA . 19677 1 36 . 1 1 4 4 PRO CD C 13 49.7020 0.10 . 1 . . . A 4 PRO CD . 19677 1 37 . 1 1 5 5 SER H H 1 8.4120 0.03 . 1 . . . A 5 SER H . 19677 1 38 . 1 1 5 5 SER HA H 1 4.4550 0.03 . 1 . . . A 5 SER HA . 19677 1 39 . 1 1 5 5 SER HB2 H 1 3.8720 0.03 . 2 . . . A 5 SER HB2 . 19677 1 40 . 1 1 5 5 SER CA C 13 58.3700 0.10 . 1 . . . A 5 SER CA . 19677 1 41 . 1 1 5 5 SER CB C 13 63.9750 0.10 . 1 . . . A 5 SER CB . 19677 1 42 . 1 1 5 5 SER N N 15 116.5000 0.10 . 1 . . . A 5 SER N . 19677 1 43 . 1 1 6 6 GLY H H 1 8.2190 0.03 . 1 . . . A 6 GLY H . 19677 1 44 . 1 1 6 6 GLY HA2 H 1 4.1270 0.03 . 2 . . . A 6 GLY HA2 . 19677 1 45 . 1 1 6 6 GLY HA3 H 1 4.0770 0.03 . 2 . . . A 6 GLY HA3 . 19677 1 46 . 1 1 6 6 GLY CA C 13 44.6050 0.10 . 1 . . . A 6 GLY CA . 19677 1 47 . 1 1 6 6 GLY N N 15 110.7320 0.10 . 1 . . . A 6 GLY N . 19677 1 48 . 1 1 7 7 PRO HA H 1 4.4440 0.03 . 1 . . . A 7 PRO HA . 19677 1 49 . 1 1 7 7 PRO HB2 H 1 1.9530 0.03 . 2 . . . A 7 PRO HB2 . 19677 1 50 . 1 1 7 7 PRO HB3 H 1 2.0500 0.03 . 2 . . . A 7 PRO HB3 . 19677 1 51 . 1 1 7 7 PRO HG2 H 1 2.2950 0.03 . 2 . . . A 7 PRO HG2 . 19677 1 52 . 1 1 7 7 PRO HG3 H 1 2.4030 0.03 . 2 . . . A 7 PRO HG3 . 19677 1 53 . 1 1 7 7 PRO HD2 H 1 3.8600 0.03 . 2 . . . A 7 PRO HD2 . 19677 1 54 . 1 1 7 7 PRO CA C 13 63.4590 0.10 . 1 . . . A 7 PRO CA . 19677 1 55 . 1 1 7 7 PRO CD C 13 51.0960 0.10 . 1 . . . A 7 PRO CD . 19677 1 56 . 1 1 8 8 ASN H H 1 8.5470 0.03 . 1 . . . A 8 ASN H . 19677 1 57 . 1 1 8 8 ASN HA H 1 4.9410 0.03 . 1 . . . A 8 ASN HA . 19677 1 58 . 1 1 8 8 ASN HB2 H 1 2.6760 0.03 . 2 . . . A 8 ASN HB2 . 19677 1 59 . 1 1 8 8 ASN HB3 H 1 2.8280 0.03 . 2 . . . A 8 ASN HB3 . 19677 1 60 . 1 1 8 8 ASN HD21 H 1 6.8510 0.03 . 2 . . . A 8 ASN HD21 . 19677 1 61 . 1 1 8 8 ASN HD22 H 1 7.5360 0.03 . 2 . . . A 8 ASN HD22 . 19677 1 62 . 1 1 8 8 ASN CA C 13 51.4310 0.10 . 1 . . . A 8 ASN CA . 19677 1 63 . 1 1 8 8 ASN CB C 13 38.7730 0.10 . 1 . . . A 8 ASN CB . 19677 1 64 . 1 1 8 8 ASN N N 15 119.9960 0.10 . 1 . . . A 8 ASN N . 19677 1 65 . 1 1 8 8 ASN ND2 N 15 112.6840 0.10 . 1 . . . A 8 ASN ND2 . 19677 1 66 . 1 1 9 9 PRO HA H 1 4.4330 0.03 . 1 . . . A 9 PRO HA . 19677 1 67 . 1 1 9 9 PRO HB2 H 1 2.3000 0.03 . 2 . . . A 9 PRO HB2 . 19677 1 68 . 1 1 9 9 PRO HG2 H 1 2.2810 0.03 . 2 . . . A 9 PRO HG2 . 19677 1 69 . 1 1 9 9 PRO HD2 H 1 3.7910 0.03 . 2 . . . A 9 PRO HD2 . 19677 1 70 . 1 1 9 9 PRO CB C 13 32.2000 0.10 . 1 . . . A 9 PRO CB . 19677 1 71 . 1 1 9 9 PRO CD C 13 50.7340 0.10 . 1 . . . A 9 PRO CD . 19677 1 72 . 1 1 10 10 SER H H 1 8.2290 0.03 . 1 . . . A 10 SER H . 19677 1 73 . 1 1 10 10 SER HA H 1 4.4690 0.03 . 1 . . . A 10 SER HA . 19677 1 74 . 1 1 10 10 SER HB2 H 1 3.8650 0.03 . 2 . . . A 10 SER HB2 . 19677 1 75 . 1 1 10 10 SER N N 15 117.4820 0.10 . 1 . . . A 10 SER N . 19677 1 76 . 1 1 11 11 SER H H 1 8.3690 0.03 . 1 . . . A 11 SER H . 19677 1 77 . 1 1 11 11 SER HA H 1 4.4590 0.03 . 1 . . . A 11 SER HA . 19677 1 78 . 1 1 11 11 SER HB2 H 1 3.8700 0.03 . 2 . . . A 11 SER HB2 . 19677 1 79 . 1 1 11 11 SER CA C 13 58.3700 0.10 . 1 . . . A 11 SER CA . 19677 1 80 . 1 1 11 11 SER CB C 13 63.9750 0.10 . 1 . . . A 11 SER CB . 19677 1 81 . 1 1 11 11 SER N N 15 115.5860 0.10 . 1 . . . A 11 SER N . 19677 1 82 . 1 1 12 12 ASN H H 1 8.2240 0.03 . 1 . . . A 12 ASN H . 19677 1 83 . 1 1 12 12 ASN HA H 1 4.6370 0.03 . 1 . . . A 12 ASN HA . 19677 1 84 . 1 1 12 12 ASN HB2 H 1 2.8210 0.03 . 2 . . . A 12 ASN HB2 . 19677 1 85 . 1 1 12 12 ASN HB3 H 1 2.7500 0.03 . 2 . . . A 12 ASN HB3 . 19677 1 86 . 1 1 12 12 ASN HD21 H 1 6.9400 0.03 . 2 . . . A 12 ASN HD21 . 19677 1 87 . 1 1 12 12 ASN HD22 H 1 7.6200 0.03 . 2 . . . A 12 ASN HD22 . 19677 1 88 . 1 1 12 12 ASN CA C 13 53.2220 0.10 . 1 . . . A 12 ASN CA . 19677 1 89 . 1 1 12 12 ASN CB C 13 39.5620 0.10 . 1 . . . A 12 ASN CB . 19677 1 90 . 1 1 12 12 ASN N N 15 122.7780 0.10 . 1 . . . A 12 ASN N . 19677 1 91 . 1 1 12 12 ASN ND2 N 15 113.2610 0.10 . 1 . . . A 12 ASN ND2 . 19677 1 stop_ save_