################################### # 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 15629 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.' _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' . . . 15629 1 3 'Off-resonance ROESY' . . . 15629 1 7 '3D HNCO' . . . 15629 1 9 '3D HCCH-COSY' . . . 15629 1 10 '3D HCCH-TOCSY' . . . 15629 1 13 '2D 1H-1H NOESY' . . . 15629 1 17 '2D 1H-1H TOCSY' . . . 15629 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 2 $XEASY . . 15629 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 . 2 1 1 1 CHR H H 1 9.72 0.02 . 1 . . . . 0 SUC H . 15629 1 2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . 2 . . . . 0 SUC HA . 15629 1 3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . 2 . . . . 0 SUC HB . 15629 1 4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . 1 . . . . 0 SUC CA . 15629 1 5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . 1 . . . . 0 SUC CB . 15629 1 6 . 2 1 1 1 CHR C C 13 179.30 0.25 . 1 . . . . 0 SUC C . 15629 1 7 . 2 1 1 1 CHR N N 15 117.95 0.10 . 1 . . . . 0 SUC N . 15629 1 8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . 1 . . . . 0 CHR H4 . 15629 1 9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . 1 . . . . 0 CHR H5 . 15629 1 10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . 1 . . . . 0 CHR H8 . 15629 1 11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . 1 . . . . 0 CHR H11 . 15629 1 12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . 1 . . . . 0 CHR H121 . 15629 1 13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . 1 . . . . 0 CHR H122 . 15629 1 14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . 1 . . . . 0 CHR H131 . 15629 1 15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . 1 . . . . 0 CHR H132 . 15629 1 16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . 1 . . . . 0 CHR C11 . 15629 1 17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . 1 . . . . 0 CHR C12 . 15629 1 18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . 1 . . . . 0 CHR C13 . 15629 1 19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 1 20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 1 21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 1 22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 1 23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 1 24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 1 25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 1 26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 1 27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 1 28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 1 29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 1 30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 1 31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 1 32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 1 33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 1 34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 1 35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 1 36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 1 37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 1 38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 1 39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 1 40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 1 41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 1 42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 1 43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 1 44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 1 45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 1 46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 1 47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 1 48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 1 49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 1 50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 1 51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 1 52 . 2 1 5 5 OHO H H 1 7.61 0.02 . 1 . . . . 4 OHO H . 15629 1 53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . 1 . . . . 4 OHO HA . 15629 1 54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . 2 . . . . 4 OHO HB2 . 15629 1 55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . 2 . . . . 4 OHO HB3 . 15629 1 56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . 1 . . . . 4 OHO HG2 . 15629 1 57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . 1 . . . . 4 OHO HG3 . 15629 1 58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . 1 . . . . 4 OHO HD2 . 15629 1 59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . 1 . . . . 4 OHO HD3 . 15629 1 60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . 1 . . . . 4 OHO HZ . 15629 1 61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . 1 . . . . 4 OHO CA . 15629 1 62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . 1 . . . . 4 OHO CB . 15629 1 63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . 1 . . . . 4 OHO CG . 15629 1 64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . 1 . . . . 4 OHO CD . 15629 1 65 . 2 1 5 5 OHO C C 13 177.40 0.25 . 1 . . . . 4 OHO C . 15629 1 66 . 2 1 5 5 OHO N N 15 117.64 0.10 . 1 . . . . 4 OHO N . 15629 1 67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 1 68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 1 69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 1 70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 1 71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 1 72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 1 73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 1 74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 1 75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 1 76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 1 77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1 78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1 79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1 80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 1 81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 1 82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 1 83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 1 84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 1 85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 1 86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 1 87 . 2 1 7 7 OHO H H 1 8.61 0.02 . 1 . . . . 6 OHO H . 15629 1 88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . 1 . . . . 6 OHO HA . 15629 1 89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . 2 . . . . 6 OHO HB2 . 15629 1 90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . 2 . . . . 6 OHO HB3 . 15629 1 91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . 2 . . . . 6 OHO HG2 . 15629 1 92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . 2 . . . . 6 OHO HG3 . 15629 1 93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . 1 . . . . 6 OHO HD2 . 15629 1 94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . 1 . . . . 6 OHO HD3 . 15629 1 95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . 1 . . . . 6 OHO HZ . 15629 1 96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . 1 . . . . 6 OHO CA . 15629 1 97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . 1 . . . . 6 OHO CB . 15629 1 98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . 1 . . . . 6 OHO CG . 15629 1 99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . 1 . . . . 6 OHO CD . 15629 1 100 . 2 1 7 7 OHO C C 13 177.50 0.25 . 1 . . . . 6 OHO C . 15629 1 101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 1 102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 1 103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 1 104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 1 105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1 106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1 107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1 108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 1 109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 1 110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 1 111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 1 112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 1 113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 1 114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 1 115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 1 116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 1 117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1 118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1 119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1 120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 1 121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 1 122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 1 123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 1 124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15629 _Assigned_chem_shift_list.ID 2 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'For conformer B PvdI-Ga(III).' _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' . . . 15629 2 3 'Off-resonance ROESY' . . . 15629 2 7 '3D HNCO' . . . 15629 2 9 '3D HCCH-COSY' . . . 15629 2 10 '3D HCCH-TOCSY' . . . 15629 2 13 '2D 1H-1H NOESY' . . . 15629 2 17 '2D 1H-1H TOCSY' . . . 15629 2 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 2 $XEASY . . 15629 2 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 . 2 1 1 1 CHR H H 1 9.72 0.02 . . . . . . 0 SUC H . 15629 2 2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . . . . . . 0 SUC HA . 15629 2 3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . . . . . . 0 SUC HB . 15629 2 4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . . . . . . 0 SUC CA . 15629 2 5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . . . . . . 0 SUC CB . 15629 2 6 . 2 1 1 1 CHR C C 13 179.30 0.25 . . . . . . 0 SUC C . 15629 2 7 . 2 1 1 1 CHR N N 15 117.95 0.10 . . . . . . 0 SUC N . 15629 2 8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . . . . . . 0 CHR H4 . 15629 2 9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . . . . . . 0 CHR H5 . 15629 2 10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . . . . . . 0 CHR H8 . 15629 2 11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . . . . . . 0 CHR H11 . 15629 2 12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . . . . . . 0 CHR H121 . 15629 2 13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . . . . . . 0 CHR H122 . 15629 2 14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . . . . . . 0 CHR H131 . 15629 2 15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . . . . . . 0 CHR H132 . 15629 2 16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . . . . . . 0 CHR C11 . 15629 2 17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . . . . . . 0 CHR C12 . 15629 2 18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . . . . . . 0 CHR C13 . 15629 2 19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 2 20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 2 21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 2 22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 2 23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 2 24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 2 25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 2 26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 2 27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 2 28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 2 29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 2 30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 2 31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 2 32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 2 33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 2 34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 2 35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 2 36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 2 37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 2 38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 2 39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 2 40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 2 41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 2 42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 2 43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 2 44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 2 45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 2 46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 2 47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 2 48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 2 49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 2 50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 2 51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 2 52 . 2 1 5 5 OHO H H 1 7.61 0.02 . . . . . . 4 OHO H . 15629 2 53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . . . . . . 4 OHO HA . 15629 2 54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . . . . . . 4 OHO HB2 . 15629 2 55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . . . . . . 4 OHO HB3 . 15629 2 56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . . . . . . 4 OHO HG2 . 15629 2 57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . . . . . . 4 OHO HG3 . 15629 2 58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . . . . . . 4 OHO HD2 . 15629 2 59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . . . . . . 4 OHO HD3 . 15629 2 60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . . . . . . 4 OHO HZ . 15629 2 61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . . . . . . 4 OHO CA . 15629 2 62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . . . . . . 4 OHO CB . 15629 2 63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . . . . . . 4 OHO CG . 15629 2 64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . . . . . . 4 OHO CD . 15629 2 65 . 2 1 5 5 OHO C C 13 177.40 0.25 . . . . . . 4 OHO C . 15629 2 66 . 2 1 5 5 OHO N N 15 117.64 0.10 . . . . . . 4 OHO N . 15629 2 67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 2 68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 2 69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 2 70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 2 71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 2 72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 2 73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 2 74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 2 75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 2 76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 2 77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2 78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2 79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2 80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 2 81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 2 82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 2 83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 2 84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 2 85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 2 86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 2 87 . 2 1 7 7 OHO H H 1 8.61 0.02 . . . . . . 6 OHO H . 15629 2 88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . . . . . . 6 OHO HA . 15629 2 89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . . . . . . 6 OHO HB2 . 15629 2 90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . . . . . . 6 OHO HB3 . 15629 2 91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . . . . . . 6 OHO HG2 . 15629 2 92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . . . . . . 6 OHO HG3 . 15629 2 93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . . . . . . 6 OHO HD2 . 15629 2 94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . . . . . . 6 OHO HD3 . 15629 2 95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . . . . . . 6 OHO HZ . 15629 2 96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . . . . . . 6 OHO CA . 15629 2 97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . . . . . . 6 OHO CB . 15629 2 98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . . . . . . 6 OHO CG . 15629 2 99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . . . . . . 6 OHO CD . 15629 2 100 . 2 1 7 7 OHO C C 13 177.50 0.25 . . . . . . 6 OHO C . 15629 2 101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 2 102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 2 103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 2 104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 2 105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2 106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2 107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2 108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 2 109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 2 110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 2 111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 2 112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 2 113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 2 114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 2 115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 2 116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 2 117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2 118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2 119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2 120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 2 121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 2 122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 2 123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 2 124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 2 stop_ save_