################################### # 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 30994 _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 '2D 1H-1H TOCSY' . . . 30994 1 2 '2D 1H-1H NOESY' . . . 30994 1 3 '2D 1H-13C HSQC' . . . 30994 1 4 '2D 1H-15N HSQC' . . . 30994 1 5 '2D 1H-1H COSY' . . . 30994 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 ASN H H 1 7.9676 . . . . . . . A 1 ASN H1 . 30994 1 2 . 1 . 1 1 1 ASN HA H 1 4.4280 . . . . . . . A 1 ASN HA . 30994 1 3 . 1 . 1 1 1 ASN HB2 H 1 2.3450 . . . . . . . A 1 ASN HB2 . 30994 1 4 . 1 . 1 1 1 ASN HB3 H 1 2.2587 . . . . . . . A 1 ASN HB3 . 30994 1 5 . 1 . 1 1 1 ASN HD21 H 1 7.2434 . . . . . . . A 1 ASN HD21 . 30994 1 6 . 1 . 1 1 1 ASN HD22 H 1 6.8358 . . . . . . . A 1 ASN HD22 . 30994 1 7 . 1 . 1 1 1 ASN CA C 13 53.5406 . . . . . . . A 1 ASN CA . 30994 1 8 . 1 . 1 1 1 ASN CB C 13 39.6352 . . . . . . . A 1 ASN CB . 30994 1 9 . 1 . 1 1 1 ASN N N 15 123.7442 . . . . . . . A 1 ASN N . 30994 1 10 . 1 . 1 1 1 ASN ND2 N 15 109.4113 . . . . . . . A 1 ASN ND2 . 30994 1 11 . 1 . 1 2 2 DTY H H 1 8.4677 . . . . . . . A 2 DTY H . 30994 1 12 . 1 . 1 2 2 DTY N N 15 119.7305 . . . . . . . A 2 DTY N . 30994 1 13 . 1 . 1 2 2 DTY CA C 13 59.4505 . . . . . . . A 2 DTY CA . 30994 1 14 . 1 . 1 2 2 DTY CB C 13 38.3285 . . . . . . . A 2 DTY CB . 30994 1 15 . 1 . 1 2 2 DTY HA H 1 4.0683 . . . . . . . A 2 DTY HA . 30994 1 16 . 1 . 1 2 2 DTY HB2 H 1 2.7676 . . . . . . . A 2 DTY HB2 . 30994 1 17 . 1 . 1 2 2 DTY HB3 H 1 2.9321 . . . . . . . A 2 DTY HB3 . 30994 1 18 . 1 . 1 2 2 DTY HD1 H 1 7.0153 . . . . . . . A 2 DTY HD1 . 30994 1 19 . 1 . 1 2 2 DTY HE1 H 1 6.6605 . . . . . . . A 2 DTY HE1 . 30994 1 20 . 1 . 1 3 3 DSG H H 1 8.0290 . . . . . . . A 3 DSG H . 30994 1 21 . 1 . 1 3 3 DSG CA C 13 53.5349 . . . . . . . A 3 DSG CA . 30994 1 22 . 1 . 1 3 3 DSG CB C 13 39.4464 . . . . . . . A 3 DSG CB . 30994 1 23 . 1 . 1 3 3 DSG HA H 1 4.4400 . . . . . . . A 3 DSG HA . 30994 1 24 . 1 . 1 3 3 DSG HB2 H 1 2.5295 . . . . . . . A 3 DSG HB2 . 30994 1 25 . 1 . 1 3 3 DSG HB3 H 1 2.5410 . . . . . . . A 3 DSG HB3 . 30994 1 26 . 1 . 1 3 3 DSG HD21 H 1 7.2260 . . . . . . . A 3 DSG HD21 . 30994 1 27 . 1 . 1 3 3 DSG HD22 H 1 6.8249 . . . . . . . A 3 DSG HD22 . 30994 1 28 . 1 . 1 3 3 DSG ND2 N 15 109.2451 . . . . . . . A 3 DSG ND2 . 30994 1 29 . 1 . 1 4 4 GLN H H 1 7.1256 . . . . . . . A 4 GLN H . 30994 1 30 . 1 . 1 4 4 GLN HA H 1 4.4335 . . . . . . . A 4 GLN HA . 30994 1 31 . 1 . 1 4 4 GLN HB2 H 1 1.9252 . . . . . . . A 4 GLN HB2 . 30994 1 32 . 1 . 1 4 4 GLN HB3 H 1 1.7953 . . . . . . . A 4 GLN HB3 . 30994 1 33 . 1 . 1 4 4 GLN HG2 H 1 2.1295 . . . . . . . A 4 GLN HG2 . 30994 1 34 . 1 . 1 4 4 GLN HG3 H 1 2.1380 . . . . . . . A 4 GLN HG3 . 30994 1 35 . 1 . 1 4 4 GLN CA C 13 53.5542 . . . . . . . A 4 GLN CA . 30994 1 36 . 1 . 1 4 4 GLN CB C 13 29.6571 . . . . . . . A 4 GLN CB . 30994 1 37 . 1 . 1 4 4 GLN N N 15 116.0043 . . . . . . . A 4 GLN N . 30994 1 38 . 1 . 1 5 5 PRO HA H 1 4.2863 . . . . . . . A 5 PRO HA . 30994 1 39 . 1 . 1 5 5 PRO HB2 H 1 2.1359 . . . . . . . A 5 PRO HB2 . 30994 1 40 . 1 . 1 5 5 PRO HB3 H 1 1.9953 . . . . . . . A 5 PRO HB3 . 30994 1 41 . 1 . 1 5 5 PRO HG2 H 1 1.8838 . . . . . . . A 5 PRO HG2 . 30994 1 42 . 1 . 1 5 5 PRO HG3 H 1 1.8004 . . . . . . . A 5 PRO HG3 . 30994 1 43 . 1 . 1 5 5 PRO HD2 H 1 3.8084 . . . . . . . A 5 PRO HD2 . 30994 1 44 . 1 . 1 5 5 PRO HD3 H 1 3.6443 . . . . . . . A 5 PRO HD3 . 30994 1 45 . 1 . 1 5 5 PRO CA C 13 63.2751 . . . . . . . A 5 PRO CA . 30994 1 46 . 1 . 1 6 6 DSG H H 1 8.4394 . . . . . . . A 6 DSG H . 30994 1 47 . 1 . 1 6 6 DSG N N 15 115.5554 . . . . . . . A 6 DSG N . 30994 1 48 . 1 . 1 6 6 DSG CA C 13 58.0288 . . . . . . . A 6 DSG CA . 30994 1 49 . 1 . 1 6 6 DSG CB C 13 63.4600 . . . . . . . A 6 DSG CB . 30994 1 50 . 1 . 1 6 6 DSG HA H 1 4.1890 . . . . . . . A 6 DSG HA . 30994 1 51 . 1 . 1 6 6 DSG HB2 H 1 3.6869 . . . . . . . A 6 DSG HB2 . 30994 1 52 . 1 . 1 6 6 DSG HB3 H 1 3.6121 . . . . . . . A 6 DSG HB3 . 30994 1 53 . 1 . 1 6 6 DSG HD21 H 1 6.7576 . . . . . . . A 6 DSG HD21 . 30994 1 54 . 1 . 1 6 6 DSG HD22 H 1 7.2062 . . . . . . . A 6 DSG HD22 . 30994 1 55 . 1 . 1 6 6 DSG ND2 N 15 109.1520 . . . . . . . A 6 DSG ND2 . 30994 1 56 . 1 . 1 7 7 SER H H 1 7.7829 . . . . . . . A 7 SER H . 30994 1 57 . 1 . 1 7 7 SER HA H 1 4.6124 . . . . . . . A 7 SER HA . 30994 1 58 . 1 . 1 7 7 SER HB2 H 1 2.6531 . . . . . . . A 7 SER HB2 . 30994 1 59 . 1 . 1 7 7 SER HB3 H 1 2.2884 . . . . . . . A 7 SER HB3 . 30994 1 60 . 1 . 1 7 7 SER CA C 13 53.4161 . . . . . . . A 7 SER CA . 30994 1 61 . 1 . 1 7 7 SER CB C 13 40.5468 . . . . . . . A 7 SER CB . 30994 1 62 . 1 . 1 7 7 SER N N 15 118.9516 . . . . . . . A 7 SER N . 30994 1 63 . 1 . 1 8 8 KV6 H1 H 1 7.0897 . . . . . . . A 8 KV6 H1 . 30994 1 64 . 1 . 1 8 8 KV6 N N 15 124.3084 . . . . . . . A 8 KV6 N . 30994 1 65 . 1 . 1 8 8 KV6 CA C 13 44.6859 . . . . . . . A 8 KV6 CA . 30994 1 66 . 1 . 1 8 8 KV6 CB C 13 49.6789 . . . . . . . A 8 KV6 CB . 30994 1 67 . 1 . 1 8 8 KV6 CD C 13 34.3290 . . . . . . . A 8 KV6 CD . 30994 1 68 . 1 . 1 8 8 KV6 CG C 13 37.4157 . . . . . . . A 8 KV6 CG . 30994 1 69 . 1 . 1 8 8 KV6 HA1 H 1 2.3491 . . . . . . . A 8 KV6 HA1 . 30994 1 70 . 1 . 1 8 8 KV6 HA2 H 1 2.3092 . . . . . . . A 8 KV6 HA2 . 30994 1 71 . 1 . 1 8 8 KV6 HB H 1 3.9432 . . . . . . . A 8 KV6 HB . 30994 1 72 . 1 . 1 8 8 KV6 HD1 H 1 1.2140 . . . . . . . A 8 KV6 HD1 . 30994 1 73 . 1 . 1 8 8 KV6 HG1 H 1 1.4361 . . . . . . . A 8 KV6 HG1 . 30994 1 74 . 1 . 1 8 8 KV6 HG2 H 1 1.3951 . . . . . . . A 8 KV6 HG2 . 30994 1 stop_ save_