################################### # 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 19678 _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' . . . 19678 1 2 '2D 1H-13C HSQC' . . . 19678 1 3 '2D 1H-1H TOCSY' . . . 19678 1 4 '2D 1H-1H NOESY' . . . 19678 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 ARG HA H 1 4.0350 0.03 . 1 . . . A 1 ARG HA . 19678 1 2 . 1 1 1 1 ARG HB2 H 1 1.9010 0.03 . 2 . . . A 1 ARG HB2 . 19678 1 3 . 1 1 1 1 ARG HG2 H 1 1.6070 0.03 . 2 . . . A 1 ARG HG2 . 19678 1 4 . 1 1 1 1 ARG HD2 H 1 3.1990 0.03 . 2 . . . A 1 ARG HD2 . 19678 1 5 . 1 1 1 1 ARG H H 1 7.1990 0.03 . 1 . . . A 1 ARG H1 . 19678 1 6 . 1 1 1 1 ARG CA C 13 55.4850 0.10 . 1 . . . A 1 ARG CA . 19678 1 7 . 1 1 1 1 ARG CB C 13 30.9960 0.10 . 1 . . . A 1 ARG CB . 19678 1 8 . 1 1 1 1 ARG CG C 13 26.2740 0.10 . 1 . . . A 1 ARG CG . 19678 1 9 . 1 1 1 1 ARG CD C 13 43.3220 0.10 . 1 . . . A 1 ARG CD . 19678 1 10 . 1 1 1 1 ARG N N 15 124.2110 0.10 . 1 . . . A 1 ARG N . 19678 1 11 . 1 1 2 2 LYS H H 1 8.7620 0.03 . 1 . . . A 2 LYS H . 19678 1 12 . 1 1 2 2 LYS HA H 1 4.4050 0.03 . 1 . . . A 2 LYS HA . 19678 1 13 . 1 1 2 2 LYS HB2 H 1 1.7340 0.03 . 2 . . . A 2 LYS HB2 . 19678 1 14 . 1 1 2 2 LYS HB3 H 1 1.7240 0.03 . 2 . . . A 2 LYS HB3 . 19678 1 15 . 1 1 2 2 LYS HG2 H 1 1.3910 0.03 . 2 . . . A 2 LYS HG2 . 19678 1 16 . 1 1 2 2 LYS HG3 H 1 1.3600 0.03 . 2 . . . A 2 LYS HG3 . 19678 1 17 . 1 1 2 2 LYS HD2 H 1 1.6620 0.03 . 2 . . . A 2 LYS HD2 . 19678 1 18 . 1 1 2 2 LYS HE2 H 1 2.9730 0.03 . 2 . . . A 2 LYS HE2 . 19678 1 19 . 1 1 2 2 LYS CA C 13 56.3310 0.10 . 1 . . . A 2 LYS CA . 19678 1 20 . 1 1 2 2 LYS CB C 13 33.2070 0.10 . 1 . . . A 2 LYS CB . 19678 1 21 . 1 1 2 2 LYS CG C 13 24.7820 0.10 . 1 . . . A 2 LYS CG . 19678 1 22 . 1 1 2 2 LYS CD C 13 29.1780 0.10 . 1 . . . A 2 LYS CD . 19678 1 23 . 1 1 2 2 LYS CE C 13 42.1980 0.10 . 1 . . . A 2 LYS CE . 19678 1 24 . 1 1 2 2 LYS N N 15 125.0400 0.10 . 1 . . . A 2 LYS N . 19678 1 25 . 1 1 3 3 VAL H H 1 8.3850 0.03 . 1 . . . A 3 VAL H . 19678 1 26 . 1 1 3 3 VAL HA H 1 4.4100 0.03 . 1 . . . A 3 VAL HA . 19678 1 27 . 1 1 3 3 VAL HB H 1 2.0790 0.03 . 1 . . . A 3 VAL HB . 19678 1 28 . 1 1 3 3 VAL HG11 H 1 0.9620 0.03 . 2 . . . A 3 VAL HG11 . 19678 1 29 . 1 1 3 3 VAL HG12 H 1 0.9620 0.03 . 2 . . . A 3 VAL HG12 . 19678 1 30 . 1 1 3 3 VAL HG13 H 1 0.9620 0.03 . 2 . . . A 3 VAL HG13 . 19678 1 31 . 1 1 3 3 VAL HG21 H 1 0.9330 0.03 . 2 . . . A 3 VAL HG21 . 19678 1 32 . 1 1 3 3 VAL HG22 H 1 0.9330 0.03 . 2 . . . A 3 VAL HG22 . 19678 1 33 . 1 1 3 3 VAL HG23 H 1 0.9330 0.03 . 2 . . . A 3 VAL HG23 . 19678 1 34 . 1 1 3 3 VAL CA C 13 59.9660 0.10 . 1 . . . A 3 VAL CA . 19678 1 35 . 1 1 3 3 VAL CB C 13 32.6660 0.10 . 1 . . . A 3 VAL CB . 19678 1 36 . 1 1 3 3 VAL CG1 C 13 21.0670 0.10 . 2 . . . A 3 VAL CG1 . 19678 1 37 . 1 1 3 3 VAL CG2 C 13 20.2550 0.10 . 2 . . . A 3 VAL CG2 . 19678 1 38 . 1 1 3 3 VAL N N 15 124.4490 0.10 . 1 . . . A 3 VAL N . 19678 1 39 . 1 1 4 4 PRO HA H 1 4.3910 0.03 . 1 . . . A 4 PRO HA . 19678 1 40 . 1 1 4 4 PRO HB2 H 1 2.2580 0.03 . 2 . . . A 4 PRO HB2 . 19678 1 41 . 1 1 4 4 PRO HG2 H 1 1.9950 0.03 . 2 . . . A 4 PRO HG2 . 19678 1 42 . 1 1 4 4 PRO HG3 H 1 1.9230 0.03 . 2 . . . A 4 PRO HG3 . 19678 1 43 . 1 1 4 4 PRO HD2 H 1 3.7780 0.03 . 2 . . . A 4 PRO HD2 . 19678 1 44 . 1 1 4 4 PRO CA C 13 63.5550 0.10 . 1 . . . A 4 PRO CA . 19678 1 45 . 1 1 4 4 PRO CD C 13 50.7570 0.10 . 1 . . . A 4 PRO CD . 19678 1 46 . 1 1 5 5 THR H H 1 8.2680 0.03 . 1 . . . A 5 THR H . 19678 1 47 . 1 1 5 5 THR HA H 1 4.3040 0.03 . 1 . . . A 5 THR HA . 19678 1 48 . 1 1 5 5 THR HB H 1 4.2080 0.03 . 1 . . . A 5 THR HB . 19678 1 49 . 1 1 5 5 THR HG21 H 1 1.2310 0.03 . 1 . . . A 5 THR HG21 . 19678 1 50 . 1 1 5 5 THR HG22 H 1 1.2310 0.03 . 1 . . . A 5 THR HG22 . 19678 1 51 . 1 1 5 5 THR HG23 H 1 1.2310 0.03 . 1 . . . A 5 THR HG23 . 19678 1 52 . 1 1 5 5 THR CA C 13 62.2220 0.10 . 1 . . . A 5 THR CA . 19678 1 53 . 1 1 5 5 THR CB C 13 69.9450 0.10 . 1 . . . A 5 THR CB . 19678 1 54 . 1 1 5 5 THR CG2 C 13 21.6470 0.10 . 1 . . . A 5 THR CG2 . 19678 1 55 . 1 1 5 5 THR N N 15 115.0210 0.10 . 1 . . . A 5 THR N . 19678 1 56 . 1 1 6 6 GLY H H 1 8.4440 0.03 . 1 . . . A 6 GLY H . 19678 1 57 . 1 1 6 6 GLY HA2 H 1 3.9990 0.03 . 2 . . . A 6 GLY HA2 . 19678 1 58 . 1 1 6 6 GLY CA C 13 45.2920 0.10 . 1 . . . A 6 GLY CA . 19678 1 59 . 1 1 6 6 GLY N N 15 111.4950 0.10 . 1 . . . A 6 GLY N . 19678 1 60 . 1 1 7 7 SER H H 1 8.2060 0.03 . 1 . . . A 7 SER H . 19678 1 61 . 1 1 7 7 SER HA H 1 4.4380 0.03 . 1 . . . A 7 SER HA . 19678 1 62 . 1 1 7 7 SER HB2 H 1 3.8160 0.03 . 2 . . . A 7 SER HB2 . 19678 1 63 . 1 1 7 7 SER CA C 13 58.2810 0.10 . 1 . . . A 7 SER CA . 19678 1 64 . 1 1 7 7 SER CB C 13 64.0410 0.10 . 1 . . . A 7 SER CB . 19678 1 65 . 1 1 7 7 SER N N 15 115.4430 0.10 . 1 . . . A 7 SER N . 19678 1 66 . 1 1 8 8 ASN H H 1 8.5110 0.03 . 1 . . . A 8 ASN H . 19678 1 67 . 1 1 8 8 ASN HA H 1 4.9720 0.03 . 1 . . . A 8 ASN HA . 19678 1 68 . 1 1 8 8 ASN HB2 H 1 2.8270 0.03 . 2 . . . A 8 ASN HB2 . 19678 1 69 . 1 1 8 8 ASN HB3 H 1 2.6680 0.03 . 2 . . . A 8 ASN HB3 . 19678 1 70 . 1 1 8 8 ASN HD21 H 1 7.5360 0.03 . 2 . . . A 8 ASN HD21 . 19678 1 71 . 1 1 8 8 ASN CA C 13 51.5170 0.10 . 1 . . . A 8 ASN CA . 19678 1 72 . 1 1 8 8 ASN CB C 13 38.9480 0.10 . 1 . . . A 8 ASN CB . 19678 1 73 . 1 1 8 8 ASN N N 15 121.3860 0.10 . 1 . . . A 8 ASN N . 19678 1 74 . 1 1 8 8 ASN ND2 N 15 112.7700 0.10 . 1 . . . A 8 ASN ND2 . 19678 1 75 . 1 1 9 9 PRO HA H 1 4.4820 0.03 . 1 . . . A 9 PRO HA . 19678 1 76 . 1 1 9 9 PRO HB2 H 1 2.3040 0.03 . 2 . . . A 9 PRO HB2 . 19678 1 77 . 1 1 9 9 PRO HG2 H 1 2.0500 0.03 . 2 . . . A 9 PRO HG2 . 19678 1 78 . 1 1 9 9 PRO HD2 H 1 3.8690 0.03 . 2 . . . A 9 PRO HD2 . 19678 1 79 . 1 1 9 9 PRO CA C 13 63.2740 0.10 . 1 . . . A 9 PRO CA . 19678 1 80 . 1 1 9 9 PRO CD C 13 50.7575 0.10 . 1 . . . A 9 PRO CD . 19678 1 81 . 1 1 10 10 GLN H H 1 8.3770 0.03 . 1 . . . A 10 GLN H . 19678 1 82 . 1 1 10 10 GLN HA H 1 4.2760 0.03 . 1 . . . A 10 GLN HA . 19678 1 83 . 1 1 10 10 GLN HB2 H 1 1.9710 0.03 . 2 . . . A 10 GLN HB2 . 19678 1 84 . 1 1 10 10 GLN HB3 H 1 2.0850 0.03 . 2 . . . A 10 GLN HB3 . 19678 1 85 . 1 1 10 10 GLN HG2 H 1 2.3630 0.03 . 2 . . . A 10 GLN HG2 . 19678 1 86 . 1 1 10 10 GLN HE21 H 1 7.5060 0.03 . 2 . . . A 10 GLN HE21 . 19678 1 87 . 1 1 10 10 GLN HE22 H 1 6.8100 0.03 . 2 . . . A 10 GLN HE22 . 19678 1 88 . 1 1 10 10 GLN CA C 13 55.8590 0.10 . 1 . . . A 10 GLN CA . 19678 1 89 . 1 1 10 10 GLN CB C 13 29.5180 0.10 . 1 . . . A 10 GLN CB . 19678 1 90 . 1 1 10 10 GLN CG C 13 33.9890 0.10 . 1 . . . A 10 GLN CG . 19678 1 91 . 1 1 10 10 GLN N N 15 120.2250 0.10 . 1 . . . A 10 GLN N . 19678 1 92 . 1 1 10 10 GLN NE2 N 15 112.5820 0.10 . 1 . . . A 10 GLN NE2 . 19678 1 93 . 1 1 11 11 LYS H H 1 8.2700 0.03 . 1 . . . A 11 LYS H . 19678 1 94 . 1 1 11 11 LYS HA H 1 4.3090 0.03 . 1 . . . A 11 LYS HA . 19678 1 95 . 1 1 11 11 LYS HB2 H 1 1.8440 0.03 . 2 . . . A 11 LYS HB2 . 19678 1 96 . 1 1 11 11 LYS HB3 H 1 1.7260 0.03 . 2 . . . A 11 LYS HB3 . 19678 1 97 . 1 1 11 11 LYS HG2 H 1 1.4120 0.03 . 2 . . . A 11 LYS HG2 . 19678 1 98 . 1 1 11 11 LYS HD2 H 1 1.6760 0.03 . 2 . . . A 11 LYS HD2 . 19678 1 99 . 1 1 11 11 LYS HE2 H 1 2.9770 0.03 . 2 . . . A 11 LYS HE2 . 19678 1 100 . 1 1 11 11 LYS CA C 13 56.2780 0.10 . 1 . . . A 11 LYS CA . 19678 1 101 . 1 1 11 11 LYS CB C 13 33.2120 0.10 . 1 . . . A 11 LYS CB . 19678 1 102 . 1 1 11 11 LYS N N 15 122.9700 0.10 . 1 . . . A 11 LYS N . 19678 1 103 . 1 1 12 12 ASN H H 1 8.1380 0.03 . 1 . . . A 12 ASN H . 19678 1 104 . 1 1 12 12 ASN HA H 1 4.5210 0.03 . 1 . . . A 12 ASN HA . 19678 1 105 . 1 1 12 12 ASN HB2 H 1 2.6920 0.03 . 2 . . . A 12 ASN HB2 . 19678 1 106 . 1 1 12 12 ASN HB3 H 1 2.7790 0.03 . 2 . . . A 12 ASN HB3 . 19678 1 107 . 1 1 12 12 ASN HD21 H 1 7.6010 0.03 . 2 . . . A 12 ASN HD21 . 19678 1 108 . 1 1 12 12 ASN HD22 H 1 6.9460 0.03 . 2 . . . A 12 ASN HD22 . 19678 1 109 . 1 1 12 12 ASN CA C 13 54.1130 0.10 . 1 . . . A 12 ASN CA . 19678 1 110 . 1 1 12 12 ASN CB C 13 40.0680 0.10 . 1 . . . A 12 ASN CB . 19678 1 111 . 1 1 12 12 ASN N N 15 124.6190 0.10 . 1 . . . A 12 ASN N . 19678 1 112 . 1 1 12 12 ASN ND2 N 15 113.0880 0.10 . 1 . . . A 12 ASN ND2 . 19678 1 stop_ save_