################################### # 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 26676 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CP1_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift _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' . . . 26676 1 2 '2D 1H-1H ROESY' . . . 26676 1 3 '2D DQF-COSY' . . . 26676 1 4 '2D 1H-15N HSQC' . . . 26676 1 5 '2D 1H-13C HSQC' . . . 26676 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 $CcpNmr_Analysis . . 26676 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 CST-2 H H 1 8.437 0.008 . 1 . . . . 1 CST H . 26676 1 2 . 1 1 1 1 CST-2 HA H 1 4.470 0.006 . 1 . . . . 1 CST HA . 26676 1 3 . 1 1 1 1 CST-2 HB2 H 1 3.005 0.006 . 2 . . . . 1 CST HB2 . 26676 1 4 . 1 1 1 1 CST-2 HB3 H 1 2.944 0.004 . 2 . . . . 1 CST HB3 . 26676 1 5 . 1 1 1 1 CST-2 HD1 H 1 2.626 0.007 . 1 . . . . 1 CST HD1 . 26676 1 6 . 1 1 1 1 CST-2 HE1 H 1 2.025 0.010 . 2 . . . . 1 CST HE1 . 26676 1 7 . 1 1 1 1 CST-2 HE2 H 1 1.959 0.004 . 2 . . . . 1 CST HE2 . 26676 1 8 . 1 1 1 1 CST-2 HZ H 1 4.429 0.010 . 1 . . . . 1 CST HZ . 26676 1 9 . 1 1 1 1 CST-2 HH11 H 1 8.419 0.003 . 1 . . . . 1 CST HH11 . 26676 1 10 . 1 1 1 1 CST-2 HH21 H 1 7.763 0.001 . 1 . . . . 1 CST HH21 . 26676 1 11 . 1 1 1 1 CST-2 HH22 H 1 7.279 0.001 . 1 . . . . 1 CST HH22 . 26676 1 12 . 1 1 1 1 CST-2 HI1 H 1 2.007 0.003 . 1 . . . . 1 CST HI1 . 26676 1 13 . 1 1 1 1 CST-2 HI2 H 1 2.007 0.003 . 1 . . . . 1 CST HI2 . 26676 1 14 . 1 1 1 1 CST-2 HI3 H 1 2.007 0.003 . 1 . . . . 1 CST HI3 . 26676 1 15 . 1 1 1 1 CST-2 CA C 13 53.065 0.000 . 1 . . . . 1 CST CA . 26676 1 16 . 1 1 1 1 CST-2 CB C 13 32.038 0.000 . 1 . . . . 1 CST CB . 26676 1 17 . 1 1 1 1 CST-2 CD C 13 27.406 0.000 . 1 . . . . 1 CST CD . 26676 1 18 . 1 1 1 1 CST-2 CE C 13 30.675 0.005 . 1 . . . . 1 CST CE . 26676 1 19 . 1 1 1 1 CST-2 CZ C 13 52.890 0.000 . 1 . . . . 1 CST CZ . 26676 1 20 . 1 1 1 1 CST-2 CI1 C 13 21.508 0.000 . 1 . . . . 1 CST CI1 . 26676 1 21 . 1 1 1 1 CST-2 N N 15 120.536 0.000 . 1 . . . . 1 CST N . 26676 1 22 . 1 1 1 1 CST-2 NH1 N 15 126.674 0.000 . 1 . . . . 1 CST NH1 . 26676 1 23 . 1 1 1 1 CST-2 NH2 N 15 109.438 0.002 . 1 . . . . 1 CST NH2 . 26676 1 24 . 1 1 2 2 VAL H H 1 8.428 0.003 . 1 . . . . 2 VAL H . 26676 1 25 . 1 1 2 2 VAL HA H 1 4.070 0.003 . 1 . . . . 2 VAL HA . 26676 1 26 . 1 1 2 2 VAL HB H 1 2.117 0.007 . 1 . . . . 2 VAL HB . 26676 1 27 . 1 1 2 2 VAL HG11 H 1 0.958 0.004 . 2 . . . . 2 VAL HG11 . 26676 1 28 . 1 1 2 2 VAL HG12 H 1 0.958 0.004 . 2 . . . . 2 VAL HG12 . 26676 1 29 . 1 1 2 2 VAL HG13 H 1 0.958 0.004 . 2 . . . . 2 VAL HG13 . 26676 1 30 . 1 1 2 2 VAL HG21 H 1 0.944 0.007 . 2 . . . . 2 VAL HG21 . 26676 1 31 . 1 1 2 2 VAL HG22 H 1 0.944 0.007 . 2 . . . . 2 VAL HG22 . 26676 1 32 . 1 1 2 2 VAL HG23 H 1 0.944 0.007 . 2 . . . . 2 VAL HG23 . 26676 1 33 . 1 1 2 2 VAL CA C 13 60.438 0.000 . 1 . . . . 2 VAL CA . 26676 1 34 . 1 1 2 2 VAL CB C 13 29.768 0.000 . 1 . . . . 2 VAL CB . 26676 1 35 . 1 1 2 2 VAL CG1 C 13 17.733 0.000 . 2 . . . . 2 VAL CG1 . 26676 1 36 . 1 1 2 2 VAL CG2 C 13 18.409 0.000 . 2 . . . . 2 VAL CG2 . 26676 1 37 . 1 1 2 2 VAL N N 15 122.081 0.000 . 1 . . . . 2 VAL N . 26676 1 38 . 1 1 3 3 ASP H H 1 8.168 0.002 . 1 . . . . 3 ASP H . 26676 1 39 . 1 1 3 3 ASP HA H 1 4.698 0.003 . 1 . . . . 3 ASP HA . 26676 1 40 . 1 1 3 3 ASP HB2 H 1 2.763 0.003 . 2 . . . . 3 ASP HB2 . 26676 1 41 . 1 1 3 3 ASP HB3 H 1 2.596 0.010 . 2 . . . . 3 ASP HB3 . 26676 1 42 . 1 1 3 3 ASP CA C 13 50.856 0.000 . 1 . . . . 3 ASP CA . 26676 1 43 . 1 1 3 3 ASP CB C 13 39.273 0.000 . 1 . . . . 3 ASP CB . 26676 1 44 . 1 1 3 3 ASP N N 15 122.050 0.000 . 1 . . . . 3 ASP N . 26676 1 45 . 1 1 4 4 ILE H H 1 8.386 0.010 . 1 . . . . 4 ILE H . 26676 1 46 . 1 1 4 4 ILE HA H 1 4.125 0.011 . 1 . . . . 4 ILE HA . 26676 1 47 . 1 1 4 4 ILE HB H 1 1.947 0.005 . 1 . . . . 4 ILE HB . 26676 1 48 . 1 1 4 4 ILE HG12 H 1 1.422 0.010 . 2 . . . . 4 ILE HG12 . 26676 1 49 . 1 1 4 4 ILE HG13 H 1 1.242 0.012 . 2 . . . . 4 ILE HG13 . 26676 1 50 . 1 1 4 4 ILE HG21 H 1 0.931 0.021 . 1 . . . . 4 ILE HG21 . 26676 1 51 . 1 1 4 4 ILE HG22 H 1 0.931 0.021 . 1 . . . . 4 ILE HG22 . 26676 1 52 . 1 1 4 4 ILE HG23 H 1 0.931 0.021 . 1 . . . . 4 ILE HG23 . 26676 1 53 . 1 1 4 4 ILE HD11 H 1 0.896 0.006 . 1 . . . . 4 ILE HD11 . 26676 1 54 . 1 1 4 4 ILE HD12 H 1 0.896 0.006 . 1 . . . . 4 ILE HD12 . 26676 1 55 . 1 1 4 4 ILE HD13 H 1 0.896 0.006 . 1 . . . . 4 ILE HD13 . 26676 1 56 . 1 1 4 4 ILE CA C 13 59.810 0.000 . 1 . . . . 4 ILE CA . 26676 1 57 . 1 1 4 4 ILE CB C 13 35.647 0.000 . 1 . . . . 4 ILE CB . 26676 1 58 . 1 1 4 4 ILE CG1 C 13 24.541 0.010 . 1 . . . . 4 ILE CG1 . 26676 1 59 . 1 1 4 4 ILE CG2 C 13 14.852 0.000 . 1 . . . . 4 ILE CG2 . 26676 1 60 . 1 1 4 4 ILE CD1 C 13 10.893 0.000 . 1 . . . . 4 ILE CD1 . 26676 1 61 . 1 1 4 4 ILE N N 15 121.557 0.000 . 1 . . . . 4 ILE N . 26676 1 62 . 1 1 5 5 ASN H H 1 8.493 0.004 . 1 . . . . 5 ASN H . 26676 1 63 . 1 1 5 5 ASN HA H 1 4.704 0.002 . 1 . . . . 5 ASN HA . 26676 1 64 . 1 1 5 5 ASN HB2 H 1 2.792 0.008 . 2 . . . . 5 ASN HB2 . 26676 1 65 . 1 1 5 5 ASN HB3 H 1 2.890 0.006 . 2 . . . . 5 ASN HB3 . 26676 1 66 . 1 1 5 5 ASN HD21 H 1 7.852 0.010 . 1 . . . . 5 ASN HD21 . 26676 1 67 . 1 1 5 5 ASN HD22 H 1 6.999 0.001 . 1 . . . . 5 ASN HD22 . 26676 1 68 . 1 1 5 5 ASN CA C 13 50.856 0.000 . 1 . . . . 5 ASN CA . 26676 1 69 . 1 1 5 5 ASN CB C 13 35.970 0.015 . 1 . . . . 5 ASN CB . 26676 1 70 . 1 1 5 5 ASN N N 15 119.596 0.000 . 1 . . . . 5 ASN N . 26676 1 71 . 1 1 5 5 ASN ND2 N 15 114.414 0.003 . 1 . . . . 5 ASN ND2 . 26676 1 72 . 1 1 6 6 ASN H H 1 8.095 0.006 . 1 . . . . 6 ASN H . 26676 1 73 . 1 1 6 6 ASN HA H 1 4.702 0.001 . 1 . . . . 6 ASN HA . 26676 1 74 . 1 1 6 6 ASN HB2 H 1 2.745 0.010 . 2 . . . . 6 ASN HB2 . 26676 1 75 . 1 1 6 6 ASN HB3 H 1 2.906 0.009 . 2 . . . . 6 ASN HB3 . 26676 1 76 . 1 1 6 6 ASN HD21 H 1 6.947 0.001 . 1 . . . . 6 ASN HD21 . 26676 1 77 . 1 1 6 6 ASN HD22 H 1 7.677 0.005 . 1 . . . . 6 ASN HD22 . 26676 1 78 . 1 1 6 6 ASN CA C 13 50.856 0.000 . 1 . . . . 6 ASN CA . 26676 1 79 . 1 1 6 6 ASN CB C 13 35.452 0.019 . 1 . . . . 6 ASN CB . 26676 1 80 . 1 1 6 6 ASN N N 15 117.018 0.000 . 1 . . . . 6 ASN N . 26676 1 81 . 1 1 6 6 ASN ND2 N 15 113.021 0.006 . 1 . . . . 6 ASN ND2 . 26676 1 82 . 1 1 7 7 ASN H H 1 8.606 0.005 . 1 . . . . 7 ASN H . 26676 1 83 . 1 1 7 7 ASN HA H 1 4.699 0.003 . 1 . . . . 7 ASN HA . 26676 1 84 . 1 1 7 7 ASN HB2 H 1 2.760 0.005 . 2 . . . . 7 ASN HB2 . 26676 1 85 . 1 1 7 7 ASN HB3 H 1 2.896 0.002 . 2 . . . . 7 ASN HB3 . 26676 1 86 . 1 1 7 7 ASN HD21 H 1 6.947 0.002 . 1 . . . . 7 ASN HD21 . 26676 1 87 . 1 1 7 7 ASN HD22 H 1 7.807 0.006 . 1 . . . . 7 ASN HD22 . 26676 1 88 . 1 1 7 7 ASN CA C 13 50.856 0.000 . 1 . . . . 7 ASN CA . 26676 1 89 . 1 1 7 7 ASN CB C 13 36.565 0.001 . 1 . . . . 7 ASN CB . 26676 1 90 . 1 1 7 7 ASN N N 15 118.272 0.000 . 1 . . . . 7 ASN N . 26676 1 91 . 1 1 7 7 ASN ND2 N 15 113.674 0.018 . 1 . . . . 7 ASN ND2 . 26676 1 stop_ save_