################################### # 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 53323 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SRCRDpep_CS _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 '1D 1H' . . . 53323 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 $software_1 . . 53323 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 GLY H H 1 7.834 0.011 . 1 . . . . . 1 GLY H . 53323 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.545 0.017 . 1 . . . . . 1 GLY HA2 . 53323 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.614 0.017 . 1 . . . . . 1 GLY HA3 . 53323 1 4 . 1 . 1 2 2 ASP H H 1 8.474 0 . 1 . . . . . 2 ASP H . 53323 1 5 . 1 . 1 2 2 ASP HB2 H 1 2.376 0.021 . 1 . . . . . 2 ASP QB . 53323 1 6 . 1 . 1 2 2 ASP HB3 H 1 2.376 0.021 . 1 . . . . . 2 ASP QB . 53323 1 7 . 1 . 1 3 3 ASP H H 1 8.285 0.008 . 1 . . . . . 3 ASP H . 53323 1 8 . 1 . 1 3 3 ASP HA H 1 4.466 0.014 . 1 . . . . . 3 ASP HA . 53323 1 9 . 1 . 1 3 3 ASP HB2 H 1 2.46 0.022 . 1 . . . . . 3 ASP HB2 . 53323 1 10 . 1 . 1 3 3 ASP HB3 H 1 2.535 0.009 . 1 . . . . . 3 ASP HB3 . 53323 1 11 . 1 . 1 4 4 TYR H H 1 7.898 0.015 . 1 . . . . . 4 TYR H . 53323 1 12 . 1 . 1 4 4 TYR HA H 1 4.229 0.002 . 1 . . . . . 4 TYR HA . 53323 1 13 . 1 . 1 4 4 TYR HB2 H 1 2.673 0.007 . 1 . . . . . 4 TYR HB2 . 53323 1 14 . 1 . 1 4 4 TYR HB3 H 1 2.727 0.009 . 1 . . . . . 4 TYR HB3 . 53323 1 15 . 1 . 1 4 4 TYR HD1 H 1 6.605 0.066 . 1 . . . . . 4 TYR QD . 53323 1 16 . 1 . 1 4 4 TYR HD2 H 1 6.605 0.066 . 1 . . . . . 4 TYR QD . 53323 1 17 . 1 . 1 4 4 TYR HE1 H 1 6.761 0.015 . 1 . . . . . 4 TYR QE . 53323 1 18 . 1 . 1 4 4 TYR HE2 H 1 6.761 0.015 . 1 . . . . . 4 TYR QE . 53323 1 19 . 1 . 1 5 5 TRP H H 1 7.615 0.009 . 1 . . . . . 5 TRP H . 53323 1 20 . 1 . 1 5 5 TRP HA H 1 4.437 0.009 . 1 . . . . . 5 TRP HA . 53323 1 21 . 1 . 1 5 5 TRP HB2 H 1 3.007 0.021 . 1 . . . . . 5 TRP HB2 . 53323 1 22 . 1 . 1 5 5 TRP HB3 H 1 3.09 0.011 . 1 . . . . . 5 TRP HB3 . 53323 1 23 . 1 . 1 5 5 TRP HD1 H 1 7.03 0.001 . 1 . . . . . 5 TRP HD1 . 53323 1 24 . 1 . 1 5 5 TRP HE3 H 1 7.375 0.014 . 1 . . . . . 5 TRP HE3 . 53323 1 25 . 1 . 1 5 5 TRP HZ2 H 1 7.307 0.007 . 1 . . . . . 5 TRP HZ2 . 53323 1 26 . 1 . 1 5 5 TRP HZ3 H 1 6.98 0.02 . 1 . . . . . 5 TRP HZ3 . 53323 1 27 . 1 . 1 5 5 TRP HH2 H 1 7.051 0.012 . 1 . . . . . 5 TRP HH2 . 53323 1 28 . 1 . 1 6 6 ASP H H 1 7.858 0.008 . 1 . . . . . 6 ASP H . 53323 1 29 . 1 . 1 6 6 ASP HA H 1 4.406 0.004 . 1 . . . . . 6 ASP HA . 53323 1 30 . 1 . 1 6 6 ASP HB2 H 1 2.286 0.015 . 1 . . . . . 6 ASP HB2 . 53323 1 31 . 1 . 1 6 6 ASP HB3 H 1 2.451 0.01 . 1 . . . . . 6 ASP HB3 . 53323 1 32 . 1 . 1 7 7 THR H H 1 7.816 0.011 . 1 . . . . . 7 THR H . 53323 1 33 . 1 . 1 7 7 THR HA H 1 4.092 0.004 . 1 . . . . . 7 THR HA . 53323 1 34 . 1 . 1 7 7 THR HB H 1 4.088 0.001 . 1 . . . . . 7 THR HB . 53323 1 35 . 1 . 1 7 7 THR HG21 H 1 0.984 0.005 . 1 . . . . . 7 THR QG2 . 53323 1 36 . 1 . 1 7 7 THR HG22 H 1 0.984 0.005 . 1 . . . . . 7 THR QG2 . 53323 1 37 . 1 . 1 7 7 THR HG23 H 1 0.984 0.005 . 1 . . . . . 7 THR QG2 . 53323 1 38 . 1 . 1 8 8 ASN H H 1 8.31 0.007 . 1 . . . . . 8 ASN H . 53323 1 39 . 1 . 1 8 8 ASN HA H 1 4.54 0.043 . 1 . . . . . 8 ASN HA . 53323 1 40 . 1 . 1 8 8 ASN HB2 H 1 2.566 0.014 . 1 . . . . . 8 ASN HB2 . 53323 1 41 . 1 . 1 8 8 ASN HB3 H 1 2.676 0.01 . 1 . . . . . 8 ASN HB3 . 53323 1 42 . 1 . 1 8 8 ASN HD21 H 1 6.75 0.016 . 1 . . . . . 8 ASN HD21 . 53323 1 43 . 1 . 1 8 8 ASN HD22 H 1 7.501 0.004 . 1 . . . . . 8 ASN HD22 . 53323 1 44 . 1 . 1 9 9 ASP H H 1 8.157 0.006 . 1 . . . . . 9 ASP H . 53323 1 45 . 1 . 1 9 9 ASP HA H 1 4.422 0.005 . 1 . . . . . 9 ASP HA . 53323 1 46 . 1 . 1 9 9 ASP HB2 H 1 2.522 0.007 . 1 . . . . . 9 ASP HB2 . 53323 1 47 . 1 . 1 9 9 ASP HB3 H 1 2.573 0.013 . 1 . . . . . 9 ASP HB3 . 53323 1 48 . 1 . 1 10 10 GLY H H 1 8.407 0.005 . 1 . . . . . 10 GLY H . 53323 1 49 . 1 . 1 10 10 GLY HA2 H 1 3.852 0.011 . 1 . . . . . 10 GLY QA . 53323 1 50 . 1 . 1 10 10 GLY HA3 H 1 3.852 0.011 . 1 . . . . . 10 GLY QA . 53323 1 51 . 1 . 1 11 11 SER H H 1 8.163 0.007 . 1 . . . . . 11 SER H . 53323 1 52 . 1 . 1 11 11 SER HA H 1 4.248 0.001 . 1 . . . . . 11 SER HA . 53323 1 53 . 1 . 1 11 11 SER HB2 H 1 3.721 0.001 . 1 . . . . . 11 SER HB2 . 53323 1 54 . 1 . 1 11 11 SER HB3 H 1 3.777 0.014 . 1 . . . . . 11 SER HB3 . 53323 1 55 . 1 . 1 12 12 GLY H H 1 8.372 0.001 . 1 . . . . . 12 GLY H . 53323 1 56 . 1 . 1 12 12 GLY HA2 H 1 3.856 0.005 . 1 . . . . . 12 GLY QA . 53323 1 57 . 1 . 1 12 12 GLY HA3 H 1 3.856 0.005 . 1 . . . . . 12 GLY QA . 53323 1 58 . 1 . 1 13 13 SER H H 1 8.143 0.003 . 1 . . . . . 13 SER H . 53323 1 59 . 1 . 1 13 13 SER HA H 1 4.306 0.004 . 1 . . . . . 13 SER HA . 53323 1 60 . 1 . 1 13 13 SER HB2 H 1 3.685 0.017 . 1 . . . . . 13 SER HB2 . 53323 1 61 . 1 . 1 13 13 SER HB3 H 1 3.733 0.008 . 1 . . . . . 13 SER HB3 . 53323 1 62 . 1 . 1 14 14 GLY H H 1 8.264 0 . 1 . . . . . 14 GLY H . 53323 1 63 . 1 . 1 14 14 GLY HA2 H 1 3.847 0.001 . 1 . . . . . 14 GLY QA . 53323 1 64 . 1 . 1 14 14 GLY HA3 H 1 3.847 0.001 . 1 . . . . . 14 GLY QA . 53323 1 65 . 1 . 1 15 15 SER H H 1 8.09 0.004 . 1 . . . . . 15 SER H . 53323 1 66 . 1 . 1 15 15 SER HA H 1 4.284 0.016 . 1 . . . . . 15 SER HA . 53323 1 67 . 1 . 1 15 15 SER HB2 H 1 3.675 0.002 . 1 . . . . . 15 SER HB2 . 53323 1 68 . 1 . 1 15 15 SER HB3 H 1 3.72 0 . 1 . . . . . 15 SER HB3 . 53323 1 69 . 1 . 1 16 16 ASP H H 1 8.202 0.01 . 1 . . . . . 16 ASP H . 53323 1 70 . 1 . 1 16 16 ASP HA H 1 4.31 0.005 . 1 . . . . . 16 ASP HA . 53323 1 71 . 1 . 1 16 16 ASP HB2 H 1 2.231 0.004 . 1 . . . . . 16 ASP QB . 53323 1 72 . 1 . 1 16 16 ASP HB3 H 1 2.231 0.004 . 1 . . . . . 16 ASP QB . 53323 1 73 . 1 . 1 17 17 ASP H H 1 8.065 0.009 . 1 . . . . . 17 ASP H . 53323 1 74 . 1 . 1 17 17 ASP HA H 1 4.424 0.002 . 1 . . . . . 17 ASP HA . 53323 1 75 . 1 . 1 17 17 ASP HB2 H 1 2.417 0.014 . 1 . . . . . 17 ASP HB2 . 53323 1 76 . 1 . 1 17 17 ASP HB3 H 1 2.518 0.011 . 1 . . . . . 17 ASP HB3 . 53323 1 77 . 1 . 1 18 18 VAL H H 1 7.901 0.011 . 1 . . . . . 18 VAL H . 53323 1 78 . 1 . 1 18 18 VAL HA H 1 3.926 0.011 . 1 . . . . . 18 VAL HA . 53323 1 79 . 1 . 1 18 18 VAL HB H 1 1.963 0.034 . 1 . . . . . 18 VAL HB . 53323 1 80 . 1 . 1 18 18 VAL HG21 H 1 0.756 0.01 . 1 . . . . . 18 VAL QG2 . 53323 1 81 . 1 . 1 18 18 VAL HG22 H 1 0.756 0.01 . 1 . . . . . 18 VAL QG2 . 53323 1 82 . 1 . 1 18 18 VAL HG23 H 1 0.756 0.01 . 1 . . . . . 18 VAL QG2 . 53323 1 83 . 1 . 1 19 19 ARG H H 1 8.255 0.013 . 1 . . . . . 19 ARG H . 53323 1 84 . 1 . 1 19 19 ARG HA H 1 4.212 0.003 . 1 . . . . . 19 ARG HA . 53323 1 85 . 1 . 1 19 19 ARG HB2 H 1 1.598 0.009 . 1 . . . . . 19 ARG HB2 . 53323 1 86 . 1 . 1 19 19 ARG HB3 H 1 1.72 0.015 . 1 . . . . . 19 ARG HB3 . 53323 1 87 . 1 . 1 19 19 ARG HG2 H 1 1.457 0.011 . 1 . . . . . 19 ARG QG . 53323 1 88 . 1 . 1 19 19 ARG HG3 H 1 1.457 0.011 . 1 . . . . . 19 ARG QG . 53323 1 89 . 1 . 1 19 19 ARG HD2 H 1 3.008 0.008 . 1 . . . . . 19 ARG QD . 53323 1 90 . 1 . 1 19 19 ARG HD3 H 1 3.008 0.008 . 1 . . . . . 19 ARG QD . 53323 1 91 . 1 . 1 19 19 ARG HE H 1 7.132 0 . 1 . . . . . 19 ARG HE . 53323 1 92 . 1 . 1 20 20 GLY H H 1 8.271 0.005 . 1 . . . . . 20 GLY H . 53323 1 93 . 1 . 1 20 20 GLY HA2 H 1 3.786 0 . 1 . . . . . 20 GLY QA . 53323 1 94 . 1 . 1 20 20 GLY HA3 H 1 3.786 0 . 1 . . . . . 20 GLY QA . 53323 1 stop_ save_