################################### # 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 50374 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CB1_water_5C _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'Chemical shifts measured at 5oC' _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 2 '2D 1H-1H COSY' . . . 50374 1 3 '2D 1H-1H TOCSY' . . . 50374 1 4 '2D 1H-1H NOESY' . . . 50374 1 5 '2D 1H-13C HSQC aliphatic' . . . 50374 1 6 '2D 1H-13C HSQC aromatic' . . . 50374 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 $software_2 . . 50374 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 ACE H1 H 1 2.062 0.003 . 1 . . . . . 0 ACE H1 . 50374 1 2 . 1 . 1 1 1 ACE H2 H 1 2.062 0.003 . 1 . . . . . 0 ACE H2 . 50374 1 3 . 1 . 1 1 1 ACE H3 H 1 2.062 0.003 . 1 . . . . . 0 ACE H3 . 50374 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.380 0.000 . 1 . . . . . 0 ACE CH3 . 50374 1 5 . 1 . 1 2 2 THR H H 1 8.348 0.003 . 1 . . . . . 1 THR H . 50374 1 6 . 1 . 1 2 2 THR HA H 1 4.270 0.002 . 1 . . . . . 1 THR HA . 50374 1 7 . 1 . 1 2 2 THR HB H 1 4.112 0.005 . 1 . . . . . 1 THR HB . 50374 1 8 . 1 . 1 2 2 THR HG21 H 1 1.185 0.003 . 1 . . . . . 1 THR QG2 . 50374 1 9 . 1 . 1 2 2 THR HG22 H 1 1.185 0.003 . 1 . . . . . 1 THR QG2 . 50374 1 10 . 1 . 1 2 2 THR HG23 H 1 1.185 0.003 . 1 . . . . . 1 THR QG2 . 50374 1 11 . 1 . 1 2 2 THR CA C 13 62.309 0.000 . 1 . . . . . 1 THR CA . 50374 1 12 . 1 . 1 2 2 THR CB C 13 69.914 0.000 . 1 . . . . . 1 THR CB . 50374 1 13 . 1 . 1 2 2 THR CG2 C 13 21.674 0.000 . 1 . . . . . 1 THR CG2 . 50374 1 14 . 1 . 1 3 3 VAL H H 1 8.404 0.003 . 1 . . . . . 2 VAL H . 50374 1 15 . 1 . 1 3 3 VAL HA H 1 4.103 0.001 . 1 . . . . . 2 VAL HA . 50374 1 16 . 1 . 1 3 3 VAL HB H 1 2.020 0.003 . 1 . . . . . 2 VAL HB . 50374 1 17 . 1 . 1 3 3 VAL HG11 H 1 0.925 0.004 . 2 . . . . . 2 VAL QG1 . 50374 1 18 . 1 . 1 3 3 VAL HG12 H 1 0.925 0.004 . 2 . . . . . 2 VAL QG1 . 50374 1 19 . 1 . 1 3 3 VAL HG13 H 1 0.925 0.004 . 2 . . . . . 2 VAL QG1 . 50374 1 20 . 1 . 1 3 3 VAL HG21 H 1 0.893 0.003 . 2 . . . . . 2 VAL QG2 . 50374 1 21 . 1 . 1 3 3 VAL HG22 H 1 0.893 0.003 . 2 . . . . . 2 VAL QG2 . 50374 1 22 . 1 . 1 3 3 VAL HG23 H 1 0.893 0.003 . 2 . . . . . 2 VAL QG2 . 50374 1 23 . 1 . 1 3 3 VAL CA C 13 62.077 0.000 . 1 . . . . . 2 VAL CA . 50374 1 24 . 1 . 1 3 3 VAL CB C 13 32.926 0.000 . 1 . . . . . 2 VAL CB . 50374 1 25 . 1 . 1 3 3 VAL CG1 C 13 20.491 0.000 . 1 . . . . . 2 VAL CG1 . 50374 1 26 . 1 . 1 3 3 VAL CG2 C 13 21.058 0.000 . 1 . . . . . 2 VAL CG2 . 50374 1 27 . 1 . 1 4 4 ASN H H 1 8.723 0.004 . 1 . . . . . 3 ASN H . 50374 1 28 . 1 . 1 4 4 ASN HB2 H 1 2.845 0.002 . 2 . . . . . 3 ASN HB2 . 50374 1 29 . 1 . 1 4 4 ASN HB3 H 1 2.715 0.005 . 2 . . . . . 3 ASN HB3 . 50374 1 30 . 1 . 1 4 4 ASN HD21 H 1 7.054 0.004 . 2 . . . . . 3 ASN HD21 . 50374 1 31 . 1 . 1 4 4 ASN HD22 H 1 7.789 0.003 . 2 . . . . . 3 ASN HD22 . 50374 1 32 . 1 . 1 4 4 ASN CB C 13 38.698 0.004 . 1 . . . . . 3 ASN CB . 50374 1 33 . 1 . 1 5 5 PRO HA H 1 4.387 0.002 . 1 . . . . . 4 PRO HA . 50374 1 34 . 1 . 1 5 5 PRO HB2 H 1 2.294 0.004 . 2 . . . . . 4 PRO HB2 . 50374 1 35 . 1 . 1 5 5 PRO HB3 H 1 1.913 0.003 . 2 . . . . . 4 PRO HB3 . 50374 1 36 . 1 . 1 5 5 PRO HG2 H 1 2.019 0.002 . 2 . . . . . 4 PRO HG2 . 50374 1 37 . 1 . 1 5 5 PRO HG3 H 1 2.019 0.002 . 2 . . . . . 4 PRO HG3 . 50374 1 38 . 1 . 1 5 5 PRO HD2 H 1 3.868 0.004 . 2 . . . . . 4 PRO HD2 . 50374 1 39 . 1 . 1 5 5 PRO HD3 H 1 3.764 0.003 . 2 . . . . . 4 PRO HD3 . 50374 1 40 . 1 . 1 5 5 PRO CA C 13 63.541 0.000 . 1 . . . . . 4 PRO CA . 50374 1 41 . 1 . 1 5 5 PRO CB C 13 32.285 0.009 . 1 . . . . . 4 PRO CB . 50374 1 42 . 1 . 1 5 5 PRO CG C 13 27.315 0.000 . 1 . . . . . 4 PRO CG . 50374 1 43 . 1 . 1 5 5 PRO CD C 13 50.879 0.015 . 1 . . . . . 4 PRO CD . 50374 1 44 . 1 . 1 6 6 ILE H H 1 8.230 0.001 . 1 . . . . . 5 ILE H . 50374 1 45 . 1 . 1 6 6 ILE HA H 1 3.966 0.003 . 1 . . . . . 5 ILE HA . 50374 1 46 . 1 . 1 6 6 ILE HB H 1 1.761 0.002 . 1 . . . . . 5 ILE HB . 50374 1 47 . 1 . 1 6 6 ILE HG12 H 1 1.500 0.002 . 2 . . . . . 5 ILE HG12 . 50374 1 48 . 1 . 1 6 6 ILE HG13 H 1 1.158 0.006 . 2 . . . . . 5 ILE HG13 . 50374 1 49 . 1 . 1 6 6 ILE HG21 H 1 0.686 0.002 . 1 . . . . . 5 ILE QG2 . 50374 1 50 . 1 . 1 6 6 ILE HG22 H 1 0.686 0.002 . 1 . . . . . 5 ILE QG2 . 50374 1 51 . 1 . 1 6 6 ILE HG23 H 1 0.686 0.002 . 1 . . . . . 5 ILE QG2 . 50374 1 52 . 1 . 1 6 6 ILE HD11 H 1 0.856 0.004 . 1 . . . . . 5 ILE QD1 . 50374 1 53 . 1 . 1 6 6 ILE HD12 H 1 0.856 0.004 . 1 . . . . . 5 ILE QD1 . 50374 1 54 . 1 . 1 6 6 ILE HD13 H 1 0.856 0.004 . 1 . . . . . 5 ILE QD1 . 50374 1 55 . 1 . 1 6 6 ILE CA C 13 61.829 0.000 . 1 . . . . . 5 ILE CA . 50374 1 56 . 1 . 1 6 6 ILE CB C 13 38.228 0.000 . 1 . . . . . 5 ILE CB . 50374 1 57 . 1 . 1 6 6 ILE CG1 C 13 27.864 0.000 . 1 . . . . . 5 ILE CG1 . 50374 1 58 . 1 . 1 6 6 ILE CG2 C 13 17.286 0.000 . 1 . . . . . 5 ILE CG2 . 50374 1 59 . 1 . 1 6 6 ILE CD1 C 13 12.689 0.000 . 1 . . . . . 5 ILE CD1 . 50374 1 60 . 1 . 1 7 7 ILE H H 1 8.042 0.002 . 1 . . . . . 6 ILE H . 50374 1 61 . 1 . 1 7 7 ILE HA H 1 4.051 0.004 . 1 . . . . . 6 ILE HA . 50374 1 62 . 1 . 1 7 7 ILE HB H 1 1.812 0.003 . 1 . . . . . 6 ILE HB . 50374 1 63 . 1 . 1 7 7 ILE HG12 H 1 1.385 0.005 . 2 . . . . . 6 ILE HG12 . 50374 1 64 . 1 . 1 7 7 ILE HG13 H 1 1.168 0.001 . 2 . . . . . 6 ILE HG13 . 50374 1 65 . 1 . 1 7 7 ILE HG21 H 1 0.825 0.005 . 1 . . . . . 6 ILE QG2 . 50374 1 66 . 1 . 1 7 7 ILE HG22 H 1 0.825 0.005 . 1 . . . . . 6 ILE QG2 . 50374 1 67 . 1 . 1 7 7 ILE HG23 H 1 0.825 0.005 . 1 . . . . . 6 ILE QG2 . 50374 1 68 . 1 . 1 7 7 ILE HD11 H 1 0.810 0.003 . 1 . . . . . 6 ILE QD1 . 50374 1 69 . 1 . 1 7 7 ILE HD12 H 1 0.810 0.003 . 1 . . . . . 6 ILE QD1 . 50374 1 70 . 1 . 1 7 7 ILE HD13 H 1 0.810 0.003 . 1 . . . . . 6 ILE QD1 . 50374 1 71 . 1 . 1 7 7 ILE CA C 13 61.134 0.000 . 1 . . . . . 6 ILE CA . 50374 1 72 . 1 . 1 7 7 ILE CB C 13 38.225 0.000 . 1 . . . . . 6 ILE CB . 50374 1 73 . 1 . 1 7 7 ILE CG1 C 13 27.234 0.003 . 1 . . . . . 6 ILE CG1 . 50374 1 74 . 1 . 1 7 7 ILE CG2 C 13 17.349 0.000 . 1 . . . . . 6 ILE CG2 . 50374 1 75 . 1 . 1 7 7 ILE CD1 C 13 12.344 0.000 . 1 . . . . . 6 ILE CD1 . 50374 1 76 . 1 . 1 8 8 TYR H H 1 8.370 0.002 . 1 . . . . . 7 TYR H . 50374 1 77 . 1 . 1 8 8 TYR HA H 1 4.425 0.005 . 1 . . . . . 7 TYR HA . 50374 1 78 . 1 . 1 8 8 TYR HB2 H 1 3.034 0.005 . 2 . . . . . 7 TYR HB2 . 50374 1 79 . 1 . 1 8 8 TYR HB3 H 1 2.902 0.005 . 2 . . . . . 7 TYR HB3 . 50374 1 80 . 1 . 1 8 8 TYR HD1 H 1 7.114 0.004 . 1 . . . . . 7 TYR HD1 . 50374 1 81 . 1 . 1 8 8 TYR HD2 H 1 7.114 0.004 . 1 . . . . . 7 TYR HD2 . 50374 1 82 . 1 . 1 8 8 TYR HE1 H 1 6.798 0.004 . 1 . . . . . 7 TYR HE1 . 50374 1 83 . 1 . 1 8 8 TYR HE2 H 1 6.798 0.004 . 1 . . . . . 7 TYR HE2 . 50374 1 84 . 1 . 1 8 8 TYR CA C 13 58.787 0.000 . 1 . . . . . 7 TYR CA . 50374 1 85 . 1 . 1 8 8 TYR CB C 13 38.753 0.005 . 1 . . . . . 7 TYR CB . 50374 1 86 . 1 . 1 8 8 TYR CD1 C 13 133.170 0.000 . 1 . . . . . 7 TYR CD1 . 50374 1 87 . 1 . 1 8 8 TYR CD2 C 13 133.170 0.000 . 1 . . . . . 7 TYR CD2 . 50374 1 88 . 1 . 1 8 8 TYR CE1 C 13 118.221 0.000 . 1 . . . . . 7 TYR CE1 . 50374 1 89 . 1 . 1 8 8 TYR CE2 C 13 118.221 0.000 . 1 . . . . . 7 TYR CE2 . 50374 1 90 . 1 . 1 9 9 ALA H H 1 8.250 0.002 . 1 . . . . . 8 ALA H . 50374 1 91 . 1 . 1 9 9 ALA HA H 1 4.225 0.002 . 1 . . . . . 8 ALA HA . 50374 1 92 . 1 . 1 9 9 ALA HB1 H 1 1.386 0.002 . 1 . . . . . 8 ALA HB . 50374 1 93 . 1 . 1 9 9 ALA HB2 H 1 1.386 0.002 . 1 . . . . . 8 ALA HB . 50374 1 94 . 1 . 1 9 9 ALA HB3 H 1 1.386 0.002 . 1 . . . . . 8 ALA HB . 50374 1 95 . 1 . 1 9 9 ALA CA C 13 52.912 0.000 . 1 . . . . . 8 ALA CA . 50374 1 96 . 1 . 1 9 9 ALA CB C 13 19.099 0.000 . 1 . . . . . 8 ALA CB . 50374 1 97 . 1 . 1 10 10 LEU H H 1 8.127 0.002 . 1 . . . . . 9 LEU H . 50374 1 98 . 1 . 1 10 10 LEU HA H 1 4.282 0.002 . 1 . . . . . 9 LEU HA . 50374 1 99 . 1 . 1 10 10 LEU HB2 H 1 1.597 0.004 . 2 . . . . . 9 LEU HB2 . 50374 1 100 . 1 . 1 10 10 LEU HB3 H 1 1.678 0.004 . 2 . . . . . 9 LEU HB3 . 50374 1 101 . 1 . 1 10 10 LEU HG H 1 1.663 0.002 . 1 . . . . . 9 LEU HG . 50374 1 102 . 1 . 1 10 10 LEU HD11 H 1 0.938 0.003 . 2 . . . . . 9 LEU QD1 . 50374 1 103 . 1 . 1 10 10 LEU HD12 H 1 0.938 0.003 . 2 . . . . . 9 LEU QD1 . 50374 1 104 . 1 . 1 10 10 LEU HD13 H 1 0.938 0.003 . 2 . . . . . 9 LEU QD1 . 50374 1 105 . 1 . 1 10 10 LEU HD21 H 1 0.888 0.000 . 2 . . . . . 9 LEU QD2 . 50374 1 106 . 1 . 1 10 10 LEU HD22 H 1 0.888 0.000 . 2 . . . . . 9 LEU QD2 . 50374 1 107 . 1 . 1 10 10 LEU HD23 H 1 0.888 0.000 . 2 . . . . . 9 LEU QD2 . 50374 1 108 . 1 . 1 10 10 LEU CA C 13 55.517 0.000 . 1 . . . . . 9 LEU CA . 50374 1 109 . 1 . 1 10 10 LEU CB C 13 42.191 0.006 . 1 . . . . . 9 LEU CB . 50374 1 110 . 1 . 1 10 10 LEU CG C 13 27.020 0.000 . 1 . . . . . 9 LEU CG . 50374 1 111 . 1 . 1 10 10 LEU CD1 C 13 24.971 0.000 . 1 . . . . . 9 LEU CD1 . 50374 1 112 . 1 . 1 10 10 LEU CD2 C 13 23.504 0.000 . 1 . . . . . 9 LEU CD2 . 50374 1 113 . 1 . 1 11 11 ARG H H 1 8.318 0.002 . 1 . . . . . 10 ARG H . 50374 1 114 . 1 . 1 11 11 ARG HA H 1 4.318 0.002 . 1 . . . . . 10 ARG HA . 50374 1 115 . 1 . 1 11 11 ARG HB2 H 1 1.865 0.004 . 2 . . . . . 10 ARG HB2 . 50374 1 116 . 1 . 1 11 11 ARG HB3 H 1 1.781 0.006 . 2 . . . . . 10 ARG HB3 . 50374 1 117 . 1 . 1 11 11 ARG HG2 H 1 1.651 0.003 . 2 . . . . . 10 ARG HG2 . 50374 1 118 . 1 . 1 11 11 ARG HG3 H 1 1.651 0.003 . 2 . . . . . 10 ARG HG3 . 50374 1 119 . 1 . 1 11 11 ARG HD2 H 1 3.156 0.006 . 2 . . . . . 10 ARG HD2 . 50374 1 120 . 1 . 1 11 11 ARG HD3 H 1 3.156 0.006 . 2 . . . . . 10 ARG HD3 . 50374 1 121 . 1 . 1 11 11 ARG HE H 1 7.252 0.004 . 1 . . . . . 10 ARG HE . 50374 1 122 . 1 . 1 11 11 ARG CA C 13 56.389 0.000 . 1 . . . . . 10 ARG CA . 50374 1 123 . 1 . 1 11 11 ARG CB C 13 30.644 0.000 . 1 . . . . . 10 ARG CB . 50374 1 124 . 1 . 1 11 11 ARG CG C 13 27.016 0.000 . 1 . . . . . 10 ARG CG . 50374 1 125 . 1 . 1 11 11 ARG CD C 13 43.312 0.000 . 1 . . . . . 10 ARG CD . 50374 1 126 . 1 . 1 12 12 SER H H 1 8.319 0.001 . 1 . . . . . 11 SER H . 50374 1 127 . 1 . 1 12 12 SER HA H 1 4.341 0.004 . 1 . . . . . 11 SER HA . 50374 1 128 . 1 . 1 12 12 SER HB2 H 1 3.892 0.005 . 2 . . . . . 11 SER HB2 . 50374 1 129 . 1 . 1 12 12 SER HB3 H 1 3.820 0.004 . 2 . . . . . 11 SER HB3 . 50374 1 130 . 1 . 1 12 12 SER CA C 13 58.823 0.000 . 1 . . . . . 11 SER CA . 50374 1 131 . 1 . 1 12 12 SER CB C 13 63.654 0.009 . 1 . . . . . 11 SER CB . 50374 1 132 . 1 . 1 13 13 LYS H H 1 8.411 0.005 . 1 . . . . . 12 LYS H . 50374 1 133 . 1 . 1 13 13 LYS HA H 1 4.252 0.004 . 1 . . . . . 12 LYS HA . 50374 1 134 . 1 . 1 13 13 LYS HB2 H 1 1.844 0.006 . 2 . . . . . 12 LYS HB2 . 50374 1 135 . 1 . 1 13 13 LYS HB3 H 1 1.776 0.002 . 2 . . . . . 12 LYS HB3 . 50374 1 136 . 1 . 1 13 13 LYS HG2 H 1 1.461 0.005 . 2 . . . . . 12 LYS HG2 . 50374 1 137 . 1 . 1 13 13 LYS HG3 H 1 1.395 0.005 . 2 . . . . . 12 LYS HG3 . 50374 1 138 . 1 . 1 13 13 LYS HD2 H 1 1.672 0.001 . 2 . . . . . 12 LYS HD2 . 50374 1 139 . 1 . 1 13 13 LYS HD3 H 1 1.672 0.001 . 2 . . . . . 12 LYS HD3 . 50374 1 140 . 1 . 1 13 13 LYS HE2 H 1 2.980 0.004 . 2 . . . . . 12 LYS HE2 . 50374 1 141 . 1 . 1 13 13 LYS HE3 H 1 2.980 0.004 . 2 . . . . . 12 LYS HE3 . 50374 1 142 . 1 . 1 13 13 LYS HZ1 H 1 7.615 0.001 . 1 . . . . . 12 LYS HZ1 . 50374 1 143 . 1 . 1 13 13 LYS HZ2 H 1 7.615 0.001 . 1 . . . . . 12 LYS HZ2 . 50374 1 144 . 1 . 1 13 13 LYS HZ3 H 1 7.615 0.001 . 1 . . . . . 12 LYS HZ3 . 50374 1 145 . 1 . 1 13 13 LYS CA C 13 56.897 0.000 . 1 . . . . . 12 LYS CA . 50374 1 146 . 1 . 1 13 13 LYS CB C 13 32.820 0.012 . 1 . . . . . 12 LYS CB . 50374 1 147 . 1 . 1 13 13 LYS CG C 13 24.810 0.005 . 1 . . . . . 12 LYS CG . 50374 1 148 . 1 . 1 13 13 LYS CD C 13 29.156 0.000 . 1 . . . . . 12 LYS CD . 50374 1 149 . 1 . 1 13 13 LYS CE C 13 42.096 0.000 . 1 . . . . . 12 LYS CE . 50374 1 150 . 1 . 1 14 14 ASP H H 1 8.328 0.003 . 1 . . . . . 13 ASP H . 50374 1 151 . 1 . 1 14 14 ASP HA H 1 4.595 0.004 . 1 . . . . . 13 ASP HA . 50374 1 152 . 1 . 1 14 14 ASP HB2 H 1 2.801 0.002 . 2 . . . . . 13 ASP HB2 . 50374 1 153 . 1 . 1 14 14 ASP HB3 H 1 2.639 0.004 . 2 . . . . . 13 ASP HB3 . 50374 1 154 . 1 . 1 14 14 ASP CA C 13 54.070 0.000 . 1 . . . . . 13 ASP CA . 50374 1 155 . 1 . 1 14 14 ASP CB C 13 40.667 0.011 . 1 . . . . . 13 ASP CB . 50374 1 156 . 1 . 1 15 15 LEU H H 1 8.357 0.005 . 1 . . . . . 14 LEU H . 50374 1 157 . 1 . 1 15 15 LEU HA H 1 4.279 0.004 . 1 . . . . . 14 LEU HA . 50374 1 158 . 1 . 1 15 15 LEU HB2 H 1 1.582 0.006 . 2 . . . . . 14 LEU HB2 . 50374 1 159 . 1 . 1 15 15 LEU HB3 H 1 1.655 0.008 . 2 . . . . . 14 LEU HB3 . 50374 1 160 . 1 . 1 15 15 LEU HG H 1 1.640 0.002 . 1 . . . . . 14 LEU HG . 50374 1 161 . 1 . 1 15 15 LEU HD11 H 1 0.933 0.000 . 2 . . . . . 14 LEU QD1 . 50374 1 162 . 1 . 1 15 15 LEU HD12 H 1 0.933 0.000 . 2 . . . . . 14 LEU QD1 . 50374 1 163 . 1 . 1 15 15 LEU HD13 H 1 0.933 0.000 . 2 . . . . . 14 LEU QD1 . 50374 1 164 . 1 . 1 15 15 LEU HD21 H 1 0.854 0.001 . 2 . . . . . 14 LEU QD2 . 50374 1 165 . 1 . 1 15 15 LEU HD22 H 1 0.854 0.001 . 2 . . . . . 14 LEU QD2 . 50374 1 166 . 1 . 1 15 15 LEU HD23 H 1 0.854 0.001 . 2 . . . . . 14 LEU QD2 . 50374 1 167 . 1 . 1 15 15 LEU CA C 13 55.517 0.000 . 1 . . . . . 14 LEU CA . 50374 1 168 . 1 . 1 15 15 LEU CB C 13 42.023 0.001 . 1 . . . . . 14 LEU CB . 50374 1 169 . 1 . 1 15 15 LEU CG C 13 27.008 0.000 . 1 . . . . . 14 LEU CG . 50374 1 170 . 1 . 1 15 15 LEU CD1 C 13 25.133 0.000 . 1 . . . . . 14 LEU CD1 . 50374 1 171 . 1 . 1 15 15 LEU CD2 C 13 23.111 0.000 . 1 . . . . . 14 LEU CD2 . 50374 1 172 . 1 . 1 16 16 ARG H H 1 8.291 0.002 . 1 . . . . . 15 ARG H . 50374 1 173 . 1 . 1 16 16 ARG HA H 1 4.195 0.002 . 1 . . . . . 15 ARG HA . 50374 1 174 . 1 . 1 16 16 ARG HB2 H 1 1.761 0.001 . 2 . . . . . 15 ARG HB2 . 50374 1 175 . 1 . 1 16 16 ARG HB3 H 1 1.761 0.001 . 2 . . . . . 15 ARG HB3 . 50374 1 176 . 1 . 1 16 16 ARG HG2 H 1 1.564 0.000 . 2 . . . . . 15 ARG HG2 . 50374 1 177 . 1 . 1 16 16 ARG HG3 H 1 1.611 0.002 . 2 . . . . . 15 ARG HG3 . 50374 1 178 . 1 . 1 16 16 ARG HD2 H 1 3.172 0.005 . 2 . . . . . 15 ARG HD2 . 50374 1 179 . 1 . 1 16 16 ARG HD3 H 1 3.172 0.005 . 2 . . . . . 15 ARG HD3 . 50374 1 180 . 1 . 1 16 16 ARG HE H 1 7.396 0.002 . 1 . . . . . 15 ARG HE . 50374 1 181 . 1 . 1 16 16 ARG CA C 13 56.645 0.000 . 1 . . . . . 15 ARG CA . 50374 1 182 . 1 . 1 16 16 ARG CB C 13 30.438 0.000 . 1 . . . . . 15 ARG CB . 50374 1 183 . 1 . 1 16 16 ARG CG C 13 27.065 0.002 . 1 . . . . . 15 ARG CG . 50374 1 184 . 1 . 1 16 16 ARG CD C 13 43.346 0.000 . 1 . . . . . 15 ARG CD . 50374 1 185 . 1 . 1 17 17 HIS H H 1 8.405 0.002 . 1 . . . . . 16 HIS H . 50374 1 186 . 1 . 1 17 17 HIS HA H 1 4.652 0.004 . 1 . . . . . 16 HIS HA . 50374 1 187 . 1 . 1 17 17 HIS HB2 H 1 3.251 0.005 . 2 . . . . . 16 HIS HB2 . 50374 1 188 . 1 . 1 17 17 HIS HB3 H 1 3.122 0.003 . 2 . . . . . 16 HIS HB3 . 50374 1 189 . 1 . 1 17 17 HIS HD2 H 1 7.269 0.002 . 1 . . . . . 16 HIS HD2 . 50374 1 190 . 1 . 1 17 17 HIS HE1 H 1 8.608 0.002 . 1 . . . . . 16 HIS HE1 . 50374 1 191 . 1 . 1 17 17 HIS CA C 13 55.154 0.000 . 1 . . . . . 16 HIS CA . 50374 1 192 . 1 . 1 17 17 HIS CB C 13 28.955 0.001 . 1 . . . . . 16 HIS CB . 50374 1 193 . 1 . 1 17 17 HIS CD2 C 13 120.182 0.000 . 1 . . . . . 16 HIS CD2 . 50374 1 194 . 1 . 1 17 17 HIS CE1 C 13 136.283 0.000 . 1 . . . . . 16 HIS CE1 . 50374 1 195 . 1 . 1 18 18 ALA H H 1 8.380 0.005 . 1 . . . . . 17 ALA H . 50374 1 196 . 1 . 1 18 18 ALA HA H 1 4.276 0.003 . 1 . . . . . 17 ALA HA . 50374 1 197 . 1 . 1 18 18 ALA HB1 H 1 1.330 0.004 . 1 . . . . . 17 ALA HB . 50374 1 198 . 1 . 1 18 18 ALA HB2 H 1 1.330 0.004 . 1 . . . . . 17 ALA HB . 50374 1 199 . 1 . 1 18 18 ALA HB3 H 1 1.330 0.004 . 1 . . . . . 17 ALA HB . 50374 1 200 . 1 . 1 18 18 ALA CA C 13 52.534 0.000 . 1 . . . . . 17 ALA CA . 50374 1 201 . 1 . 1 18 18 ALA CB C 13 19.232 0.000 . 1 . . . . . 17 ALA CB . 50374 1 202 . 1 . 1 19 19 PHE H H 1 8.509 0.001 . 1 . . . . . 18 PHE H . 50374 1 203 . 1 . 1 19 19 PHE HA H 1 4.576 0.006 . 1 . . . . . 18 PHE HA . 50374 1 204 . 1 . 1 19 19 PHE HB2 H 1 3.124 0.004 . 2 . . . . . 18 PHE HB2 . 50374 1 205 . 1 . 1 19 19 PHE HB3 H 1 3.064 0.002 . 2 . . . . . 18 PHE HB3 . 50374 1 206 . 1 . 1 19 19 PHE HD1 H 1 7.282 0.002 . 1 . . . . . 18 PHE HD1 . 50374 1 207 . 1 . 1 19 19 PHE HD2 H 1 7.282 0.002 . 1 . . . . . 18 PHE HD2 . 50374 1 208 . 1 . 1 19 19 PHE HE1 H 1 7.361 0.003 . 1 . . . . . 18 PHE HE1 . 50374 1 209 . 1 . 1 19 19 PHE HE2 H 1 7.361 0.003 . 1 . . . . . 18 PHE HE2 . 50374 1 210 . 1 . 1 19 19 PHE HZ H 1 7.302 0.000 . 1 . . . . . 18 PHE HZ . 50374 1 211 . 1 . 1 19 19 PHE CA C 13 58.111 0.000 . 1 . . . . . 18 PHE CA . 50374 1 212 . 1 . 1 19 19 PHE CB C 13 39.605 0.007 . 1 . . . . . 18 PHE CB . 50374 1 213 . 1 . 1 19 19 PHE CD1 C 13 132.001 0.000 . 1 . . . . . 18 PHE CD1 . 50374 1 214 . 1 . 1 19 19 PHE CD2 C 13 132.001 0.000 . 1 . . . . . 18 PHE CD2 . 50374 1 215 . 1 . 1 19 19 PHE CE1 C 13 131.653 0.000 . 1 . . . . . 18 PHE CE1 . 50374 1 216 . 1 . 1 19 19 PHE CE2 C 13 131.653 0.000 . 1 . . . . . 18 PHE CE2 . 50374 1 217 . 1 . 1 19 19 PHE CZ C 13 130.113 0.000 . 1 . . . . . 18 PHE CZ . 50374 1 218 . 1 . 1 20 20 ARG H H 1 8.384 0.002 . 1 . . . . . 19 ARG H . 50374 1 219 . 1 . 1 20 20 ARG HA H 1 4.213 0.003 . 1 . . . . . 19 ARG HA . 50374 1 220 . 1 . 1 20 20 ARG HB2 H 1 1.642 0.003 . 2 . . . . . 19 ARG HB2 . 50374 1 221 . 1 . 1 20 20 ARG HB3 H 1 1.795 0.003 . 2 . . . . . 19 ARG HB3 . 50374 1 222 . 1 . 1 20 20 ARG HG2 H 1 1.556 0.002 . 2 . . . . . 19 ARG HG2 . 50374 1 223 . 1 . 1 20 20 ARG HG3 H 1 1.556 0.002 . 2 . . . . . 19 ARG HG3 . 50374 1 224 . 1 . 1 20 20 ARG HD2 H 1 3.149 0.002 . 2 . . . . . 19 ARG HD2 . 50374 1 225 . 1 . 1 20 20 ARG HD3 H 1 3.149 0.002 . 2 . . . . . 19 ARG HD3 . 50374 1 226 . 1 . 1 20 20 ARG HE H 1 7.216 0.003 . 1 . . . . . 19 ARG HE . 50374 1 227 . 1 . 1 20 20 ARG CA C 13 55.717 0.000 . 1 . . . . . 19 ARG CA . 50374 1 228 . 1 . 1 20 20 ARG CB C 13 30.760 0.013 . 1 . . . . . 19 ARG CB . 50374 1 229 . 1 . 1 20 20 ARG CG C 13 27.064 0.000 . 1 . . . . . 19 ARG CG . 50374 1 230 . 1 . 1 20 20 ARG CD C 13 43.312 0.000 . 1 . . . . . 19 ARG CD . 50374 1 231 . 1 . 1 21 21 NH2 HN1 H 1 6.900 0.000 . 2 . . . . . 20 NH2 HN1 . 50374 1 232 . 1 . 1 21 21 NH2 HN2 H 1 7.125 0.000 . 2 . . . . . 20 NH2 HN2 . 50374 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50374 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name CB1_water_25C _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 'Chemical shifts measured at 25oC' _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 8 '2D 1H-1H TOCSY' . . . 50374 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 $software_2 . . 50374 2 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 2 2 THR H H 1 8.203 0.002 . 1 . . . . . 1 THR H . 50374 2 2 . 1 . 1 2 2 THR HA H 1 4.289 0.002 . 1 . . . . . 1 THR HA . 50374 2 3 . 1 . 1 2 2 THR HB H 1 4.127 0.001 . 1 . . . . . 1 THR HB . 50374 2 4 . 1 . 1 2 2 THR HG21 H 1 1.187 0.002 . 1 . . . . . 1 THR QG2 . 50374 2 5 . 1 . 1 2 2 THR HG22 H 1 1.187 0.002 . 1 . . . . . 1 THR QG2 . 50374 2 6 . 1 . 1 2 2 THR HG23 H 1 1.187 0.002 . 1 . . . . . 1 THR QG2 . 50374 2 7 . 1 . 1 3 3 VAL H H 1 8.230 0.002 . 1 . . . . . 2 VAL H . 50374 2 8 . 1 . 1 3 3 VAL HA H 1 4.121 0.000 . 1 . . . . . 2 VAL HA . 50374 2 9 . 1 . 1 3 3 VAL HB H 1 2.030 0.000 . 1 . . . . . 2 VAL HB . 50374 2 10 . 1 . 1 3 3 VAL HG11 H 1 0.917 0.000 . 2 . . . . . 2 VAL QG1 . 50374 2 11 . 1 . 1 3 3 VAL HG12 H 1 0.917 0.000 . 2 . . . . . 2 VAL QG1 . 50374 2 12 . 1 . 1 3 3 VAL HG13 H 1 0.917 0.000 . 2 . . . . . 2 VAL QG1 . 50374 2 13 . 1 . 1 3 3 VAL HG21 H 1 0.881 0.000 . 2 . . . . . 2 VAL QG2 . 50374 2 14 . 1 . 1 3 3 VAL HG22 H 1 0.881 0.000 . 2 . . . . . 2 VAL QG2 . 50374 2 15 . 1 . 1 3 3 VAL HG23 H 1 0.881 0.000 . 2 . . . . . 2 VAL QG2 . 50374 2 16 . 1 . 1 4 4 ASN H H 1 8.544 0.001 . 1 . . . . . 3 ASN H . 50374 2 17 . 1 . 1 4 4 ASN HA H 1 4.962 0.000 . 1 . . . . . 3 ASN HA . 50374 2 18 . 1 . 1 4 4 ASN HB2 H 1 2.846 0.000 . 2 . . . . . 3 ASN HB2 . 50374 2 19 . 1 . 1 4 4 ASN HB3 H 1 2.725 0.000 . 2 . . . . . 3 ASN HB3 . 50374 2 20 . 1 . 1 4 4 ASN HD21 H 1 6.953 0.000 . 2 . . . . . 3 ASN HD21 . 50374 2 21 . 1 . 1 4 4 ASN HD22 H 1 7.672 0.001 . 2 . . . . . 3 ASN HD22 . 50374 2 22 . 1 . 1 5 5 PRO HA H 1 4.383 0.000 . 1 . . . . . 4 PRO HA . 50374 2 23 . 1 . 1 5 5 PRO HB2 H 1 2.298 0.002 . 2 . . . . . 4 PRO HB2 . 50374 2 24 . 1 . 1 5 5 PRO HB3 H 1 1.926 0.002 . 2 . . . . . 4 PRO HB3 . 50374 2 25 . 1 . 1 5 5 PRO HG2 H 1 2.020 0.001 . 2 . . . . . 4 PRO HG2 . 50374 2 26 . 1 . 1 5 5 PRO HG3 H 1 2.020 0.001 . 2 . . . . . 4 PRO HG3 . 50374 2 27 . 1 . 1 5 5 PRO HD2 H 1 3.865 0.000 . 2 . . . . . 4 PRO HD2 . 50374 2 28 . 1 . 1 5 5 PRO HD3 H 1 3.768 0.000 . 2 . . . . . 4 PRO HD3 . 50374 2 29 . 1 . 1 6 6 ILE H H 1 8.089 0.002 . 1 . . . . . 5 ILE H . 50374 2 30 . 1 . 1 6 6 ILE HA H 1 4.003 0.000 . 1 . . . . . 5 ILE HA . 50374 2 31 . 1 . 1 6 6 ILE HB H 1 1.792 0.007 . 1 . . . . . 5 ILE HB . 50374 2 32 . 1 . 1 6 6 ILE HG21 H 1 0.735 0.000 . 1 . . . . . 5 ILE QG2 . 50374 2 33 . 1 . 1 6 6 ILE HG22 H 1 0.735 0.000 . 1 . . . . . 5 ILE QG2 . 50374 2 34 . 1 . 1 6 6 ILE HG23 H 1 0.735 0.000 . 1 . . . . . 5 ILE QG2 . 50374 2 35 . 1 . 1 7 7 ILE H H 1 7.862 0.000 . 1 . . . . . 6 ILE H . 50374 2 36 . 1 . 1 7 7 ILE HA H 1 4.044 0.000 . 1 . . . . . 6 ILE HA . 50374 2 37 . 1 . 1 7 7 ILE HB H 1 1.813 0.000 . 1 . . . . . 6 ILE HB . 50374 2 38 . 1 . 1 7 7 ILE HG12 H 1 1.357 0.000 . 2 . . . . . 6 ILE HG12 . 50374 2 39 . 1 . 1 7 7 ILE HG13 H 1 1.166 0.000 . 2 . . . . . 6 ILE HG13 . 50374 2 40 . 1 . 1 7 7 ILE HG21 H 1 0.811 0.000 . 1 . . . . . 6 ILE QG2 . 50374 2 41 . 1 . 1 7 7 ILE HG22 H 1 0.811 0.000 . 1 . . . . . 6 ILE QG2 . 50374 2 42 . 1 . 1 7 7 ILE HG23 H 1 0.811 0.000 . 1 . . . . . 6 ILE QG2 . 50374 2 43 . 1 . 1 8 8 TYR H H 1 8.142 0.002 . 1 . . . . . 7 TYR H . 50374 2 44 . 1 . 1 8 8 TYR HA H 1 4.435 0.000 . 1 . . . . . 7 TYR HA . 50374 2 45 . 1 . 1 8 8 TYR HB2 H 1 3.063 0.000 . 2 . . . . . 7 TYR HB2 . 50374 2 46 . 1 . 1 8 8 TYR HB3 H 1 2.915 0.000 . 2 . . . . . 7 TYR HB3 . 50374 2 47 . 1 . 1 8 8 TYR HD1 H 1 7.117 0.000 . 1 . . . . . 7 TYR HD1 . 50374 2 48 . 1 . 1 8 8 TYR HD2 H 1 7.117 0.000 . 1 . . . . . 7 TYR HD2 . 50374 2 49 . 1 . 1 8 8 TYR HE1 H 1 6.808 0.002 . 1 . . . . . 7 TYR HE1 . 50374 2 50 . 1 . 1 8 8 TYR HE2 H 1 6.808 0.002 . 1 . . . . . 7 TYR HE2 . 50374 2 51 . 1 . 1 9 9 ALA H H 1 8.087 0.001 . 1 . . . . . 8 ALA H . 50374 2 52 . 1 . 1 9 9 ALA HA H 1 4.238 0.001 . 1 . . . . . 8 ALA HA . 50374 2 53 . 1 . 1 9 9 ALA HB1 H 1 1.395 0.000 . 1 . . . . . 8 ALA HB . 50374 2 54 . 1 . 1 9 9 ALA HB2 H 1 1.395 0.000 . 1 . . . . . 8 ALA HB . 50374 2 55 . 1 . 1 9 9 ALA HB3 H 1 1.395 0.000 . 1 . . . . . 8 ALA HB . 50374 2 56 . 1 . 1 10 10 LEU H H 1 7.975 0.001 . 1 . . . . . 9 LEU H . 50374 2 57 . 1 . 1 10 10 LEU HA H 1 4.277 0.000 . 1 . . . . . 9 LEU HA . 50374 2 58 . 1 . 1 10 10 LEU HB2 H 1 1.603 0.000 . 2 . . . . . 9 LEU HB2 . 50374 2 59 . 1 . 1 10 10 LEU HB3 H 1 1.679 0.000 . 2 . . . . . 9 LEU HB3 . 50374 2 60 . 1 . 1 11 11 ARG H H 1 8.187 0.003 . 1 . . . . . 10 ARG H . 50374 2 61 . 1 . 1 11 11 ARG HA H 1 4.324 0.003 . 1 . . . . . 10 ARG HA . 50374 2 62 . 1 . 1 11 11 ARG HB2 H 1 1.879 0.002 . 2 . . . . . 10 ARG HB2 . 50374 2 63 . 1 . 1 11 11 ARG HB3 H 1 1.789 0.002 . 2 . . . . . 10 ARG HB3 . 50374 2 64 . 1 . 1 11 11 ARG HG2 H 1 1.655 0.000 . 2 . . . . . 10 ARG HG2 . 50374 2 65 . 1 . 1 11 11 ARG HG3 H 1 1.655 0.000 . 2 . . . . . 10 ARG HG3 . 50374 2 66 . 1 . 1 11 11 ARG HD2 H 1 3.161 0.001 . 2 . . . . . 10 ARG HD2 . 50374 2 67 . 1 . 1 11 11 ARG HD3 H 1 3.161 0.001 . 2 . . . . . 10 ARG HD3 . 50374 2 68 . 1 . 1 11 11 ARG HE H 1 7.203 0.002 . 1 . . . . . 10 ARG HE . 50374 2 69 . 1 . 1 12 12 SER H H 1 8.152 0.000 . 1 . . . . . 11 SER H . 50374 2 70 . 1 . 1 12 12 SER HA H 1 4.357 0.000 . 1 . . . . . 11 SER HA . 50374 2 71 . 1 . 1 12 12 SER HB2 H 1 3.875 0.000 . 2 . . . . . 11 SER HB2 . 50374 2 72 . 1 . 1 12 12 SER HB3 H 1 3.829 0.000 . 2 . . . . . 11 SER HB3 . 50374 2 73 . 1 . 1 13 13 LYS H H 1 8.261 0.002 . 1 . . . . . 12 LYS H . 50374 2 74 . 1 . 1 13 13 LYS HA H 1 4.259 0.000 . 1 . . . . . 12 LYS HA . 50374 2 75 . 1 . 1 13 13 LYS HB2 H 1 1.846 0.000 . 2 . . . . . 12 LYS HB2 . 50374 2 76 . 1 . 1 13 13 LYS HB3 H 1 1.771 0.000 . 2 . . . . . 12 LYS HB3 . 50374 2 77 . 1 . 1 13 13 LYS HD2 H 1 1.674 0.000 . 2 . . . . . 12 LYS HD2 . 50374 2 78 . 1 . 1 13 13 LYS HD3 H 1 1.674 0.000 . 2 . . . . . 12 LYS HD3 . 50374 2 79 . 1 . 1 13 13 LYS HE2 H 1 2.985 0.000 . 2 . . . . . 12 LYS HE2 . 50374 2 80 . 1 . 1 13 13 LYS HE3 H 1 2.985 0.000 . 2 . . . . . 12 LYS HE3 . 50374 2 81 . 1 . 1 13 13 LYS HZ1 H 1 7.545 0.001 . 1 . . . . . 12 LYS HZ1 . 50374 2 82 . 1 . 1 13 13 LYS HZ2 H 1 7.545 0.001 . 1 . . . . . 12 LYS HZ2 . 50374 2 83 . 1 . 1 13 13 LYS HZ3 H 1 7.545 0.001 . 1 . . . . . 12 LYS HZ3 . 50374 2 84 . 1 . 1 14 14 ASP H H 1 8.219 0.001 . 1 . . . . . 13 ASP H . 50374 2 85 . 1 . 1 14 14 ASP HA H 1 4.611 0.000 . 1 . . . . . 13 ASP HA . 50374 2 86 . 1 . 1 14 14 ASP HB2 H 1 2.795 0.000 . 2 . . . . . 13 ASP HB2 . 50374 2 87 . 1 . 1 14 14 ASP HB3 H 1 2.637 0.000 . 2 . . . . . 13 ASP HB3 . 50374 2 88 . 1 . 1 15 15 LEU H H 1 8.203 0.000 . 1 . . . . . 14 LEU H . 50374 2 89 . 1 . 1 15 15 LEU HA H 1 4.276 0.000 . 1 . . . . . 14 LEU HA . 50374 2 90 . 1 . 1 15 15 LEU HB2 H 1 1.591 0.000 . 2 . . . . . 14 LEU HB2 . 50374 2 91 . 1 . 1 15 15 LEU HB3 H 1 1.663 0.000 . 2 . . . . . 14 LEU HB3 . 50374 2 92 . 1 . 1 16 16 ARG H H 1 8.191 0.001 . 1 . . . . . 15 ARG H . 50374 2 93 . 1 . 1 16 16 ARG HA H 1 4.199 0.000 . 1 . . . . . 15 ARG HA . 50374 2 94 . 1 . 1 16 16 ARG HB2 H 1 1.760 0.000 . 2 . . . . . 15 ARG HB2 . 50374 2 95 . 1 . 1 16 16 ARG HB3 H 1 1.760 0.000 . 2 . . . . . 15 ARG HB3 . 50374 2 96 . 1 . 1 16 16 ARG HG2 H 1 1.568 0.000 . 2 . . . . . 15 ARG HG2 . 50374 2 97 . 1 . 1 16 16 ARG HG3 H 1 1.611 0.000 . 2 . . . . . 15 ARG HG3 . 50374 2 98 . 1 . 1 16 16 ARG HD2 H 1 3.171 0.000 . 2 . . . . . 15 ARG HD2 . 50374 2 99 . 1 . 1 16 16 ARG HD3 H 1 3.171 0.000 . 2 . . . . . 15 ARG HD3 . 50374 2 100 . 1 . 1 16 16 ARG HE H 1 7.332 0.001 . 1 . . . . . 15 ARG HE . 50374 2 101 . 1 . 1 17 17 HIS H H 1 8.276 0.001 . 1 . . . . . 16 HIS H . 50374 2 102 . 1 . 1 17 17 HIS HA H 1 4.652 0.000 . 1 . . . . . 16 HIS HA . 50374 2 103 . 1 . 1 17 17 HIS HB2 H 1 3.254 0.000 . 2 . . . . . 16 HIS HB2 . 50374 2 104 . 1 . 1 17 17 HIS HB3 H 1 3.116 0.000 . 2 . . . . . 16 HIS HB3 . 50374 2 105 . 1 . 1 17 17 HIS HD2 H 1 7.267 0.002 . 1 . . . . . 16 HIS HD2 . 50374 2 106 . 1 . 1 17 17 HIS HE1 H 1 8.593 0.002 . 1 . . . . . 16 HIS HE1 . 50374 2 107 . 1 . 1 18 18 ALA H H 1 8.233 0.001 . 1 . . . . . 17 ALA H . 50374 2 108 . 1 . 1 18 18 ALA HA H 1 4.287 0.001 . 1 . . . . . 17 ALA HA . 50374 2 109 . 1 . 1 18 18 ALA HB1 H 1 1.321 0.000 . 1 . . . . . 17 ALA HB . 50374 2 110 . 1 . 1 18 18 ALA HB2 H 1 1.321 0.000 . 1 . . . . . 17 ALA HB . 50374 2 111 . 1 . 1 18 18 ALA HB3 H 1 1.321 0.000 . 1 . . . . . 17 ALA HB . 50374 2 112 . 1 . 1 19 19 PHE H H 1 8.330 0.001 . 1 . . . . . 18 PHE H . 50374 2 113 . 1 . 1 19 19 PHE HA H 1 4.593 0.000 . 1 . . . . . 18 PHE HA . 50374 2 114 . 1 . 1 19 19 PHE HB3 H 1 3.095 0.000 . 2 . . . . . 18 PHE HB3 . 50374 2 115 . 1 . 1 19 19 PHE HD1 H 1 7.284 0.001 . 1 . . . . . 18 PHE HD1 . 50374 2 116 . 1 . 1 19 19 PHE HD2 H 1 7.284 0.001 . 1 . . . . . 18 PHE HD2 . 50374 2 117 . 1 . 1 19 19 PHE HE1 H 1 7.362 0.002 . 1 . . . . . 18 PHE HE1 . 50374 2 118 . 1 . 1 19 19 PHE HE2 H 1 7.362 0.002 . 1 . . . . . 18 PHE HE2 . 50374 2 119 . 1 . 1 20 20 ARG H H 1 8.252 0.002 . 1 . . . . . 19 ARG H . 50374 2 120 . 1 . 1 20 20 ARG HA H 1 4.226 0.000 . 1 . . . . . 19 ARG HA . 50374 2 121 . 1 . 1 20 20 ARG HB2 H 1 1.663 0.000 . 2 . . . . . 19 ARG HB2 . 50374 2 122 . 1 . 1 20 20 ARG HB3 H 1 1.804 0.004 . 2 . . . . . 19 ARG HB3 . 50374 2 123 . 1 . 1 20 20 ARG HG2 H 1 1.552 0.003 . 2 . . . . . 19 ARG HG2 . 50374 2 124 . 1 . 1 20 20 ARG HG3 H 1 1.552 0.003 . 2 . . . . . 19 ARG HG3 . 50374 2 125 . 1 . 1 20 20 ARG HD2 H 1 3.157 0.002 . 2 . . . . . 19 ARG HD2 . 50374 2 126 . 1 . 1 20 20 ARG HD3 H 1 3.157 0.002 . 2 . . . . . 19 ARG HD3 . 50374 2 127 . 1 . 1 20 20 ARG HE H 1 7.165 0.001 . 1 . . . . . 19 ARG HE . 50374 2 128 . 1 . 1 21 21 NH2 HN1 H 1 6.950 0.000 . 2 . . . . . 20 NH2 HN1 . 50374 2 129 . 1 . 1 21 21 NH2 HN2 H 1 7.029 0.000 . 2 . . . . . 20 NH2 HN2 . 50374 2 stop_ save_