################################### # 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 51546 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H NMR data for Cd6MTL-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 $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 '2D 1H-1H TOCSY' . . . 51546 1 2 '2D 1H-1H NOESY' . . . 51546 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 3 $software_3 . . 51546 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 2 2 VAL H H 1 7.713 0.001 . 1 . . . . . 2 VAL H . 51546 1 2 . 1 . 1 2 2 VAL HA H 1 4.364 0.004 . 1 . . . . . 2 VAL HA . 51546 1 3 . 1 . 1 2 2 VAL HB H 1 2.274 0.012 . . . . . . . 2 VAL HB . 51546 1 4 . 1 . 1 2 2 VAL HG21 H 1 0.949 0.004 . . . . . . . 2 VAL QG2 . 51546 1 5 . 1 . 1 2 2 VAL HG22 H 1 0.949 0.004 . . . . . . . 2 VAL QG2 . 51546 1 6 . 1 . 1 2 2 VAL HG23 H 1 0.949 0.004 . . . . . . . 2 VAL QG2 . 51546 1 7 . 1 . 1 3 3 CYS H H 1 8.426 0.002 . 1 . . . . . 3 CYS H . 51546 1 8 . 1 . 1 3 3 CYS HA H 1 4.185 0.003 . 1 . . . . . 3 CYS HA . 51546 1 9 . 1 . 1 3 3 CYS HB2 H 1 3.394 0.000 . 2 . . . . . 3 CYS HB2 . 51546 1 10 . 1 . 1 3 3 CYS HB3 H 1 3.004 0.000 . 2 . . . . . 3 CYS HB3 . 51546 1 11 . 1 . 1 4 4 LYS H H 1 9.689 0.001 . 1 . . . . . 4 LYS H . 51546 1 12 . 1 . 1 4 4 LYS HA H 1 4.204 0.005 . 1 . . . . . 4 LYS HA . 51546 1 13 . 1 . 1 4 4 LYS HB2 H 1 2.059 0.001 . 2 . . . . . 4 LYS HB2 . 51546 1 14 . 1 . 1 4 4 LYS HB3 H 1 1.989 0.002 . 2 . . . . . 4 LYS HB3 . 51546 1 15 . 1 . 1 4 4 LYS HG2 H 1 1.659 0.004 . 2 . . . . . 4 LYS QG . 51546 1 16 . 1 . 1 4 4 LYS HG3 H 1 1.659 0.004 . 2 . . . . . 4 LYS QG . 51546 1 17 . 1 . 1 4 4 LYS HE2 H 1 3.036 0.000 . 2 . . . . . 4 LYS QE . 51546 1 18 . 1 . 1 4 4 LYS HE3 H 1 3.036 0.000 . 2 . . . . . 4 LYS QE . 51546 1 19 . 1 . 1 7 7 CYS HA H 1 4.196 0.001 . 1 . . . . . 7 CYS HA . 51546 1 20 . 1 . 1 7 7 CYS HB2 H 1 2.581 0.0 . 1 . . . . . 7 CYS HB2 . 51546 1 21 . 1 . 1 7 7 CYS HB3 H 1 2.581 0.000 . 1 . . . . . 7 CYS HB3 . 51546 1 22 . 1 . 1 8 8 LYS H H 1 8.783 0.003 . 1 . . . . . 8 LYS H . 51546 1 23 . 1 . 1 8 8 LYS HA H 1 3.719 0.002 . 1 . . . . . 8 LYS HA . 51546 1 24 . 1 . 1 8 8 LYS HB2 H 1 2.143 0.000 . 2 . . . . . 8 LYS QB . 51546 1 25 . 1 . 1 8 8 LYS HB3 H 1 2.143 0.000 . 2 . . . . . 8 LYS QB . 51546 1 26 . 1 . 1 8 8 LYS HG2 H 1 1.519 0.000 . 2 . . . . . 8 LYS QG . 51546 1 27 . 1 . 1 8 8 LYS HG3 H 1 1.519 0.000 . 2 . . . . . 8 LYS QG . 51546 1 28 . 1 . 1 8 8 LYS HD2 H 1 1.631 0.000 . 2 . . . . . 8 LYS QD . 51546 1 29 . 1 . 1 8 8 LYS HD3 H 1 1.631 0.000 . 2 . . . . . 8 LYS QD . 51546 1 30 . 1 . 1 8 8 LYS HE2 H 1 3.011 0.002 . 2 . . . . . 8 LYS QE . 51546 1 31 . 1 . 1 8 8 LYS HE3 H 1 3.011 0.002 . 2 . . . . . 8 LYS QE . 51546 1 32 . 1 . 1 9 9 ASN H H 1 7.445 0.000 . 1 . . . . . 9 ASN H . 51546 1 33 . 1 . 1 9 9 ASN HA H 1 4.916 0.002 . 1 . . . . . 9 ASN HA . 51546 1 34 . 1 . 1 9 9 ASN HB2 H 1 3.010 0.000 . 2 . . . . . 9 ASN QB . 51546 1 35 . 1 . 1 9 9 ASN HB3 H 1 3.010 0.000 . 2 . . . . . 9 ASN QB . 51546 1 36 . 1 . 1 10 10 GLN H H 1 9.061 0.002 . 1 . . . . . 10 GLN H . 51546 1 37 . 1 . 1 10 10 GLN HA H 1 4.096 0.006 . 1 . . . . . 10 GLN HA . 51546 1 38 . 1 . 1 10 10 GLN HB2 H 1 2.018 0.007 . 2 . . . . . 10 GLN HB2 . 51546 1 39 . 1 . 1 10 10 GLN HB3 H 1 1.890 0.004 . 2 . . . . . 10 GLN HB3 . 51546 1 40 . 1 . 1 10 10 GLN HG2 H 1 2.244 0.000 . 2 . . . . . 10 GLN QG . 51546 1 41 . 1 . 1 10 10 GLN HG3 H 1 2.244 0.000 . 2 . . . . . 10 GLN QG . 51546 1 42 . 1 . 1 11 11 ASN H H 1 8.039 0.003 . 1 . . . . . 11 ASN H . 51546 1 43 . 1 . 1 11 11 ASN HA H 1 4.773 0.000 . 1 . . . . . 11 ASN HA . 51546 1 44 . 1 . 1 11 11 ASN HB2 H 1 2.929 0.003 . 2 . . . . . 11 ASN HB2 . 51546 1 45 . 1 . 1 11 11 ASN HB3 H 1 2.647 0.002 . 2 . . . . . 11 ASN HB3 . 51546 1 46 . 1 . 1 11 11 ASN HD21 H 1 7.374 0.004 . 2 . . . . . 11 ASN HD21 . 51546 1 47 . 1 . 1 11 11 ASN HD22 H 1 7.092 0.002 . 2 . . . . . 11 ASN HD22 . 51546 1 48 . 1 . 1 12 12 CYS H H 1 7.153 0.004 . 1 . . . . . 12 CYS H . 51546 1 49 . 1 . 1 12 12 CYS HA H 1 4.280 0.002 . 1 . . . . . 12 CYS HA . 51546 1 50 . 1 . 1 12 12 CYS HB2 H 1 3.195 0.002 . 2 . . . . . 12 CYS HB2 . 51546 1 51 . 1 . 1 12 12 CYS HB3 H 1 3.130 0.004 . 2 . . . . . 12 CYS HB3 . 51546 1 52 . 1 . 1 14 14 CYS H H 1 8.648 0.003 . 1 . . . . . 14 CYS H . 51546 1 53 . 1 . 1 14 14 CYS HA H 1 3.933 0.000 . 1 . . . . . 14 CYS HA . 51546 1 54 . 1 . 1 14 14 CYS HB2 H 1 3.401 0.000 . 2 . . . . . 14 CYS HB2 . 51546 1 55 . 1 . 1 14 14 CYS HB3 H 1 2.900 0.000 . 2 . . . . . 14 CYS HB3 . 51546 1 56 . 1 . 1 15 15 ASN H H 1 7.961 0.005 . 1 . . . . . 15 ASN H . 51546 1 57 . 1 . 1 15 15 ASN HA H 1 5.023 0.000 . 1 . . . . . 15 ASN HA . 51546 1 58 . 1 . 1 15 15 ASN HB2 H 1 2.752 0.0 . 1 . . . . . 15 ASN HB2 . 51546 1 59 . 1 . 1 15 15 ASN HB3 H 1 2.752 0.000 . 1 . . . . . 15 ASN HB3 . 51546 1 60 . 1 . 1 16 16 THR H H 1 7.699 0.003 . 1 . . . . . 16 THR H . 51546 1 61 . 1 . 1 16 16 THR HA H 1 4.431 0.002 . 1 . . . . . 16 THR HA . 51546 1 62 . 1 . 1 16 16 THR HG21 H 1 1.261 0.001 . . . . . . . 16 THR QG2 . 51546 1 63 . 1 . 1 16 16 THR HG22 H 1 1.261 0.001 . . . . . . . 16 THR QG2 . 51546 1 64 . 1 . 1 16 16 THR HG23 H 1 1.261 0.001 . . . . . . . 16 THR QG2 . 51546 1 65 . 1 . 1 17 17 GLY H H 1 8.049 0.002 . 1 . . . . . 17 GLY H . 51546 1 66 . 1 . 1 17 17 GLY HA2 H 1 4.114 0.000 . 2 . . . . . 17 GLY QA . 51546 1 67 . 1 . 1 17 17 GLY HA3 H 1 4.114 0.000 . 2 . . . . . 17 GLY QA . 51546 1 68 . 1 . 1 18 18 THR HA H 1 4.507 0.005 . 1 . . . . . 18 THR HA . 51546 1 69 . 1 . 1 18 18 THR HB H 1 4.292 0.000 . 1 . . . . . 18 THR HB . 51546 1 70 . 1 . 1 18 18 THR HG21 H 1 1.333 0.001 . . . . . . . 18 THR QG2 . 51546 1 71 . 1 . 1 18 18 THR HG22 H 1 1.333 0.001 . . . . . . . 18 THR QG2 . 51546 1 72 . 1 . 1 18 18 THR HG23 H 1 1.333 0.001 . . . . . . . 18 THR QG2 . 51546 1 73 . 1 . 1 19 19 LYS H H 1 7.771 0.001 . 1 . . . . . 19 LYS H . 51546 1 74 . 1 . 1 19 19 LYS HA H 1 4.515 0.001 . 1 . . . . . 19 LYS HA . 51546 1 75 . 1 . 1 19 19 LYS HB2 H 1 1.823 0.003 . 2 . . . . . 19 LYS HB2 . 51546 1 76 . 1 . 1 19 19 LYS HB3 H 1 1.757 0.007 . 2 . . . . . 19 LYS HB3 . 51546 1 77 . 1 . 1 19 19 LYS HG2 H 1 1.289 0.008 . 2 . . . . . 19 LYS QG . 51546 1 78 . 1 . 1 19 19 LYS HG3 H 1 1.289 0.008 . 2 . . . . . 19 LYS QG . 51546 1 79 . 1 . 1 19 19 LYS HD2 H 1 1.551 0.000 . 2 . . . . . 19 LYS QD . 51546 1 80 . 1 . 1 19 19 LYS HD3 H 1 1.551 0.000 . 2 . . . . . 19 LYS QD . 51546 1 81 . 1 . 1 20 20 ASP H H 1 8.152 0.001 . 1 . . . . . 20 ASP H . 51546 1 82 . 1 . 1 20 20 ASP HA H 1 4.610 0.002 . 1 . . . . . 20 ASP HA . 51546 1 83 . 1 . 1 20 20 ASP HB2 H 1 2.645 0.002 . 2 . . . . . 20 ASP HB2 . 51546 1 84 . 1 . 1 20 20 ASP HB3 H 1 2.460 0.001 . 2 . . . . . 20 ASP HB3 . 51546 1 85 . 1 . 1 21 21 CYS H H 1 8.298 0.001 . 1 . . . . . 21 CYS H . 51546 1 86 . 1 . 1 21 21 CYS HA H 1 5.270 0.002 . 1 . . . . . 21 CYS HA . 51546 1 87 . 1 . 1 21 21 CYS HB2 H 1 3.255 0.003 . 2 . . . . . 21 CYS HB2 . 51546 1 88 . 1 . 1 21 21 CYS HB3 H 1 3.076 0.005 . 2 . . . . . 21 CYS HB3 . 51546 1 89 . 1 . 1 22 22 ASP H H 1 8.267 0.004 . 1 . . . . . 22 ASP H . 51546 1 90 . 1 . 1 22 22 ASP HA H 1 4.834 0.004 . 1 . . . . . 22 ASP HA . 51546 1 91 . 1 . 1 22 22 ASP HB2 H 1 2.954 0.000 . 2 . . . . . 22 ASP HB2 . 51546 1 92 . 1 . 1 22 22 ASP HB3 H 1 2.531 0.001 . 2 . . . . . 22 ASP HB3 . 51546 1 93 . 1 . 1 23 23 CYS H H 1 8.604 0.002 . 1 . . . . . 23 CYS H . 51546 1 94 . 1 . 1 23 23 CYS HA H 1 4.438 0.003 . 1 . . . . . 23 CYS HA . 51546 1 95 . 1 . 1 23 23 CYS HB2 H 1 3.301 0.003 . 2 . . . . . 23 CYS HB2 . 51546 1 96 . 1 . 1 23 23 CYS HB3 H 1 2.825 0.000 . 2 . . . . . 23 CYS HB3 . 51546 1 97 . 1 . 1 24 24 SER H H 1 9.296 0.002 . 1 . . . . . 24 SER H . 51546 1 98 . 1 . 1 24 24 SER HA H 1 4.669 0.001 . 1 . . . . . 24 SER HA . 51546 1 99 . 1 . 1 24 24 SER HB2 H 1 4.112 0.000 . 2 . . . . . 24 SER HB2 . 51546 1 100 . 1 . 1 24 24 SER HB3 H 1 3.852 0.000 . 2 . . . . . 24 SER HB3 . 51546 1 101 . 1 . 1 25 25 ASP HA H 1 4.413 0.005 . 1 . . . . . 25 ASP HA . 51546 1 102 . 1 . 1 25 25 ASP HB2 H 1 2.691 0.000 . 2 . . . . . 25 ASP HB2 . 51546 1 103 . 1 . 1 25 25 ASP HB3 H 1 2.647 0.000 . 2 . . . . . 25 ASP HB3 . 51546 1 104 . 1 . 1 26 26 ALA H H 1 8.077 0.001 . 1 . . . . . 26 ALA H . 51546 1 105 . 1 . 1 26 26 ALA HA H 1 4.295 0.003 . 1 . . . . . 26 ALA HA . 51546 1 106 . 1 . 1 26 26 ALA HB1 H 1 1.326 0.001 . . . . . . . 26 ALA HB# . 51546 1 107 . 1 . 1 26 26 ALA HB2 H 1 1.326 0.001 . . . . . . . 26 ALA HB# . 51546 1 108 . 1 . 1 26 26 ALA HB3 H 1 1.326 0.001 . . . . . . . 26 ALA HB# . 51546 1 109 . 1 . 1 27 27 LYS H H 1 8.445 0.001 . 1 . . . . . 27 LYS H . 51546 1 110 . 1 . 1 27 27 LYS HA H 1 4.292 0.004 . 1 . . . . . 27 LYS HA . 51546 1 111 . 1 . 1 27 27 LYS HB2 H 1 1.942 0.000 . 2 . . . . . 27 LYS QB . 51546 1 112 . 1 . 1 27 27 LYS HB3 H 1 1.942 0.000 . 2 . . . . . 27 LYS QB . 51546 1 113 . 1 . 1 27 27 LYS HG2 H 1 1.265 0.000 . 2 . . . . . 27 LYS QG . 51546 1 114 . 1 . 1 27 27 LYS HG3 H 1 1.265 0.000 . 2 . . . . . 27 LYS QG . 51546 1 115 . 1 . 1 28 28 CYS H H 1 8.725 0.000 . 1 . . . . . 28 CYS H . 51546 1 116 . 1 . 1 28 28 CYS HA H 1 3.983 0.005 . 1 . . . . . 28 CYS HA . 51546 1 117 . 1 . 1 28 28 CYS HB2 H 1 3.453 0.004 . 2 . . . . . 28 CYS HB2 . 51546 1 118 . 1 . 1 28 28 CYS HB3 H 1 2.878 0.003 . 2 . . . . . 28 CYS HB3 . 51546 1 119 . 1 . 1 29 29 CYS H H 1 7.679 0.002 . 1 . . . . . 29 CYS H . 51546 1 120 . 1 . 1 29 29 CYS HA H 1 5.048 0.010 . 1 . . . . . 29 CYS HA . 51546 1 121 . 1 . 1 29 29 CYS HB2 H 1 3.102 0.000 . 2 . . . . . 29 CYS HB2 . 51546 1 122 . 1 . 1 29 29 CYS HB3 H 1 2.792 0.010 . 2 . . . . . 29 CYS HB3 . 51546 1 123 . 1 . 1 30 30 GLU H H 1 8.700 0.002 . 1 . . . . . 30 GLU H . 51546 1 124 . 1 . 1 30 30 GLU HA H 1 4.233 0.004 . 1 . . . . . 30 GLU HA . 51546 1 125 . 1 . 1 30 30 GLU HB2 H 1 1.908 0.004 . 2 . . . . . 30 GLU HB2 . 51546 1 126 . 1 . 1 30 30 GLU HB3 H 1 1.802 0.002 . 2 . . . . . 30 GLU HB3 . 51546 1 127 . 1 . 1 30 30 GLU HG2 H 1 2.343 0.003 . 2 . . . . . 30 GLU HG2 . 51546 1 128 . 1 . 1 30 30 GLU HG3 H 1 2.175 0.006 . 2 . . . . . 30 GLU HG3 . 51546 1 129 . 1 . 1 31 31 GLN H H 1 8.082 0.002 . 1 . . . . . 31 GLN H . 51546 1 130 . 1 . 1 31 31 GLN HA H 1 4.947 0.005 . 1 . . . . . 31 GLN HA . 51546 1 131 . 1 . 1 31 31 GLN HB2 H 1 2.414 0.006 . 2 . . . . . 31 GLN HB2 . 51546 1 132 . 1 . 1 31 31 GLN HB3 H 1 2.087 0.000 . 2 . . . . . 31 GLN HB3 . 51546 1 133 . 1 . 1 31 31 GLN HG2 H 1 1.694 0.000 . 2 . . . . . 31 GLN QG . 51546 1 134 . 1 . 1 31 31 GLN HG3 H 1 1.694 0.000 . 2 . . . . . 31 GLN QG . 51546 1 135 . 1 . 1 31 31 GLN HE21 H 1 7.624 0.004 . 2 . . . . . 31 GLN HE21 . 51546 1 136 . 1 . 1 31 31 GLN HE22 H 1 8.339 0.002 . 2 . . . . . 31 GLN HE22 . 51546 1 137 . 1 . 1 32 32 TYR H H 1 8.777 0.001 . 1 . . . . . 32 TYR H . 51546 1 138 . 1 . 1 32 32 TYR HA H 1 4.825 0.006 . 1 . . . . . 32 TYR HA . 51546 1 139 . 1 . 1 32 32 TYR HB2 H 1 3.071 0.007 . 2 . . . . . 32 TYR HB2 . 51546 1 140 . 1 . 1 32 32 TYR HB3 H 1 2.585 0.002 . 2 . . . . . 32 TYR HB3 . 51546 1 141 . 1 . 1 32 32 TYR HD1 H 1 6.910 0.002 . 3 . . . . . 32 TYR QD . 51546 1 142 . 1 . 1 32 32 TYR HD2 H 1 6.910 0.002 . 3 . . . . . 32 TYR QD . 51546 1 143 . 1 . 1 32 32 TYR HE1 H 1 6.731 0.003 . 3 . . . . . 32 TYR QE . 51546 1 144 . 1 . 1 32 32 TYR HE2 H 1 6.731 0.003 . 3 . . . . . 32 TYR QE . 51546 1 145 . 1 . 1 33 33 CYS H H 1 8.166 0.002 . 1 . . . . . 33 CYS H . 51546 1 146 . 1 . 1 33 33 CYS HA H 1 4.273 0.002 . 1 . . . . . 33 CYS HA . 51546 1 147 . 1 . 1 33 33 CYS HB2 H 1 3.269 0.006 . 2 . . . . . 33 CYS HB2 . 51546 1 148 . 1 . 1 33 33 CYS HB3 H 1 2.981 0.010 . 2 . . . . . 33 CYS HB3 . 51546 1 149 . 1 . 1 34 34 CYS H H 1 7.530 0.002 . 1 . . . . . 34 CYS H . 51546 1 150 . 1 . 1 34 34 CYS HA H 1 4.901 0.002 . 1 . . . . . 34 CYS HA . 51546 1 151 . 1 . 1 34 34 CYS HB2 H 1 3.444 0.002 . 2 . . . . . 34 CYS HB2 . 51546 1 152 . 1 . 1 34 34 CYS HB3 H 1 3.114 0.004 . 2 . . . . . 34 CYS HB3 . 51546 1 153 . 1 . 1 35 35 PRO HA H 1 4.925 0.003 . 1 . . . . . 35 PRO HA . 51546 1 154 . 1 . 1 35 35 PRO HB2 H 1 2.297 0.004 . 2 . . . . . 35 PRO HB2 . 51546 1 155 . 1 . 1 35 35 PRO HB3 H 1 2.023 0.003 . 2 . . . . . 35 PRO HB3 . 51546 1 156 . 1 . 1 35 35 PRO HG2 H 1 1.775 0.003 . 2 . . . . . 35 PRO HG . 51546 1 157 . 1 . 1 35 35 PRO HG3 H 1 1.775 0.003 . 2 . . . . . 35 PRO HG . 51546 1 158 . 1 . 1 35 35 PRO HD2 H 1 4.225 0.003 . 2 . . . . . 35 PRO HD2 . 51546 1 159 . 1 . 1 35 35 PRO HD3 H 1 3.749 0.003 . 2 . . . . . 35 PRO HD3 . 51546 1 160 . 1 . 1 36 36 THR H H 1 7.933 0.002 . 1 . . . . . 36 THR H . 51546 1 161 . 1 . 1 36 36 THR HA H 1 4.504 0.002 . 1 . . . . . 36 THR HA . 51546 1 162 . 1 . 1 36 36 THR HB H 1 4.066 0.002 . 1 . . . . . 36 THR HB . 51546 1 163 . 1 . 1 36 36 THR HG21 H 1 1.336 0.002 . . . . . . . 36 THR QG2 . 51546 1 164 . 1 . 1 36 36 THR HG22 H 1 1.336 0.002 . . . . . . . 36 THR QG2 . 51546 1 165 . 1 . 1 36 36 THR HG23 H 1 1.336 0.002 . . . . . . . 36 THR QG2 . 51546 1 166 . 1 . 1 37 37 ALA H H 1 8.924 0.002 . 1 . . . . . 37 ALA H . 51546 1 167 . 1 . 1 37 37 ALA HA H 1 4.747 0.003 . 1 . . . . . 37 ALA HA . 51546 1 168 . 1 . 1 37 37 ALA HB1 H 1 1.801 0.005 . . . . . . . 37 ALA HB# . 51546 1 169 . 1 . 1 37 37 ALA HB2 H 1 1.801 0.005 . . . . . . . 37 ALA HB# . 51546 1 170 . 1 . 1 37 37 ALA HB3 H 1 1.801 0.005 . . . . . . . 37 ALA HB# . 51546 1 171 . 1 . 1 38 38 SER H H 1 7.337 0.002 . 1 . . . . . 38 SER H . 51546 1 172 . 1 . 1 38 38 SER HA H 1 2.375 0.004 . 1 . . . . . 38 SER HA . 51546 1 173 . 1 . 1 38 38 SER HB2 H 1 3.794 0.004 . 2 . . . . . 38 SER HB2 . 51546 1 174 . 1 . 1 38 38 SER HB3 H 1 3.482 0.002 . 2 . . . . . 38 SER HB3 . 51546 1 175 . 1 . 1 38 38 SER HG H 1 6.338 0.003 . 1 . . . . . 38 SER HG . 51546 1 176 . 1 . 1 39 39 GLU H H 1 7.122 0.002 . 1 . . . . . 39 GLU H . 51546 1 177 . 1 . 1 39 39 GLU HA H 1 4.337 0.005 . 1 . . . . . 39 GLU HA . 51546 1 178 . 1 . 1 39 39 GLU HB2 H 1 2.084 0.000 . 2 . . . . . 39 GLU QB . 51546 1 179 . 1 . 1 39 39 GLU HB3 H 1 2.084 0.000 . 2 . . . . . 39 GLU QB . 51546 1 180 . 1 . 1 39 39 GLU HG2 H 1 2.257 0.005 . 2 . . . . . 39 GLU QG . 51546 1 181 . 1 . 1 39 39 GLU HG3 H 1 2.257 0.005 . 2 . . . . . 39 GLU QG . 51546 1 182 . 1 . 1 40 40 LYS H H 1 8.474 0.004 . 1 . . . . . 40 LYS H . 51546 1 183 . 1 . 1 40 40 LYS HA H 1 4.068 0.001 . 1 . . . . . 40 LYS HA . 51546 1 184 . 1 . 1 40 40 LYS HB2 H 1 1.979 0.003 . 2 . . . . . 40 LYS HB2 . 51546 1 185 . 1 . 1 40 40 LYS HB3 H 1 1.811 0.003 . 2 . . . . . 40 LYS HB3 . 51546 1 186 . 1 . 1 40 40 LYS HG2 H 1 1.423 0.005 . 2 . . . . . 40 LYS QG . 51546 1 187 . 1 . 1 40 40 LYS HG3 H 1 1.423 0.005 . 2 . . . . . 40 LYS QG . 51546 1 188 . 1 . 1 40 40 LYS HD2 H 1 1.623 0.004 . 2 . . . . . 40 LYS QD . 51546 1 189 . 1 . 1 40 40 LYS HD3 H 1 1.623 0.004 . 2 . . . . . 40 LYS QD . 51546 1 190 . 1 . 1 40 40 LYS HE2 H 1 3.027 0.001 . 2 . . . . . 40 LYS QE . 51546 1 191 . 1 . 1 40 40 LYS HE3 H 1 3.027 0.001 . 2 . . . . . 40 LYS QE . 51546 1 192 . 1 . 1 41 41 LYS H H 1 8.773 0.002 . 1 . . . . . 41 LYS H . 51546 1 193 . 1 . 1 41 41 LYS HA H 1 4.109 0.006 . 1 . . . . . 41 LYS HA . 51546 1 194 . 1 . 1 41 41 LYS HB2 H 1 2.104 0.003 . 2 . . . . . 41 LYS HB2 . 51546 1 195 . 1 . 1 41 41 LYS HB3 H 1 2.025 0.006 . 2 . . . . . 41 LYS HB3 . 51546 1 196 . 1 . 1 41 41 LYS HG2 H 1 1.344 0.002 . 2 . . . . . 41 LYS HG2 . 51546 1 197 . 1 . 1 41 41 LYS HG3 H 1 1.245 0.003 . 2 . . . . . 41 LYS HG3 . 51546 1 198 . 1 . 1 41 41 LYS HD2 H 1 1.626 0.001 . 2 . . . . . 41 LYS QD . 51546 1 199 . 1 . 1 41 41 LYS HD3 H 1 1.626 0.001 . 2 . . . . . 41 LYS QD . 51546 1 200 . 1 . 1 41 41 LYS HE2 H 1 3.032 0.005 . 2 . . . . . 41 LYS QE . 51546 1 201 . 1 . 1 41 41 LYS HE3 H 1 3.032 0.005 . 2 . . . . . 41 LYS QE . 51546 1 202 . 1 . 1 42 42 CYS H H 1 7.677 0.001 . 1 . . . . . 42 CYS H . 51546 1 203 . 1 . 1 42 42 CYS HA H 1 4.382 0.002 . 1 . . . . . 42 CYS HA . 51546 1 204 . 1 . 1 42 42 CYS HB2 H 1 2.934 0.001 . 2 . . . . . 42 CYS HB2 . 51546 1 205 . 1 . 1 42 42 CYS HB3 H 1 2.774 0.002 . 2 . . . . . 42 CYS HB3 . 51546 1 206 . 1 . 1 43 43 CYS H H 1 7.180 0.003 . 1 . . . . . 43 CYS H . 51546 1 207 . 1 . 1 43 43 CYS HA H 1 4.776 0.001 . 1 . . . . . 43 CYS HA . 51546 1 208 . 1 . 1 43 43 CYS HB2 H 1 3.251 0.002 . 2 . . . . . 43 CYS HB2 . 51546 1 209 . 1 . 1 43 43 CYS HB3 H 1 2.869 0.004 . 2 . . . . . 43 CYS HB3 . 51546 1 210 . 1 . 1 44 44 LYS H H 1 8.513 0.002 . 1 . . . . . 44 LYS H . 51546 1 211 . 1 . 1 44 44 LYS HA H 1 4.262 0.003 . 1 . . . . . 44 LYS HA . 51546 1 212 . 1 . 1 44 44 LYS HB2 H 1 1.870 0.002 . 2 . . . . . 44 LYS HB2 . 51546 1 213 . 1 . 1 44 44 LYS HB3 H 1 1.733 0.005 . 2 . . . . . 44 LYS HB3 . 51546 1 214 . 1 . 1 44 44 LYS HG2 H 1 1.526 0.003 . 2 . . . . . 44 LYS HG2 . 51546 1 215 . 1 . 1 44 44 LYS HG3 H 1 1.461 0.002 . 2 . . . . . 44 LYS HG3 . 51546 1 216 . 1 . 1 44 44 LYS HD2 H 1 1.688 0.000 . 2 . . . . . 44 LYS QD . 51546 1 217 . 1 . 1 44 44 LYS HD3 H 1 1.688 0.000 . 2 . . . . . 44 LYS QD . 51546 1 218 . 1 . 1 44 44 LYS HE2 H 1 3.007 0.003 . 2 . . . . . 44 LYS QE . 51546 1 219 . 1 . 1 44 44 LYS HE3 H 1 3.007 0.003 . 2 . . . . . 44 LYS QE . 51546 1 220 . 1 . 1 45 45 SER H H 1 8.413 0.003 . 1 . . . . . 45 SER H . 51546 1 221 . 1 . 1 45 45 SER HA H 1 3.574 0.004 . 1 . . . . . 45 SER HA . 51546 1 222 . 1 . 1 45 45 SER HB2 H 1 3.545 0.003 . 2 . . . . . 45 SER HB2 . 51546 1 223 . 1 . 1 45 45 SER HB3 H 1 3.446 0.002 . 2 . . . . . 45 SER HB3 . 51546 1 224 . 1 . 1 46 46 GLY H H 1 8.702 0.002 . 1 . . . . . 46 GLY H . 51546 1 225 . 1 . 1 46 46 GLY HA2 H 1 4.149 0.005 . 2 . . . . . 46 GLY HA2 . 51546 1 226 . 1 . 1 46 46 GLY HA3 H 1 3.412 0.005 . 2 . . . . . 46 GLY HA3 . 51546 1 227 . 1 . 1 47 47 CYS H H 1 7.221 0.001 . 1 . . . . . 47 CYS H . 51546 1 228 . 1 . 1 47 47 CYS HA H 1 3.998 0.002 . 1 . . . . . 47 CYS HA . 51546 1 229 . 1 . 1 47 47 CYS HB2 H 1 3.229 0.005 . 2 . . . . . 47 CYS HB2 . 51546 1 230 . 1 . 1 47 47 CYS HB3 H 1 2.912 0.005 . 2 . . . . . 47 CYS HB3 . 51546 1 231 . 1 . 1 48 48 ALA H H 1 8.581 0.004 . 1 . . . . . 48 ALA H . 51546 1 232 . 1 . 1 48 48 ALA HA H 1 4.374 0.003 . 1 . . . . . 48 ALA HA . 51546 1 233 . 1 . 1 48 48 ALA HB1 H 1 1.449 0.001 . . . . . . . 48 ALA HB# . 51546 1 234 . 1 . 1 48 48 ALA HB2 H 1 1.449 0.001 . . . . . . . 48 ALA HB# . 51546 1 235 . 1 . 1 48 48 ALA HB3 H 1 1.449 0.001 . . . . . . . 48 ALA HB# . 51546 1 236 . 1 . 1 49 49 GLY H H 1 8.972 0.002 . 1 . . . . . 49 GLY H . 51546 1 237 . 1 . 1 49 49 GLY HA2 H 1 4.517 0.002 . 2 . . . . . 49 GLY HA2 . 51546 1 238 . 1 . 1 49 49 GLY HA3 H 1 4.235 0.007 . 2 . . . . . 49 GLY HA3 . 51546 1 239 . 1 . 1 50 50 GLY HA2 H 1 4.086 0.003 . 2 . . . . . 50 GLY HA2 . 51546 1 240 . 1 . 1 50 50 GLY HA3 H 1 3.817 0.003 . 2 . . . . . 50 GLY HA3 . 51546 1 241 . 1 . 1 51 51 CYS H H 1 8.119 0.002 . 1 . . . . . 51 CYS H . 51546 1 242 . 1 . 1 51 51 CYS HA H 1 4.153 0.002 . 1 . . . . . 51 CYS HA . 51546 1 243 . 1 . 1 51 51 CYS HB2 H 1 2.902 0.001 . 2 . . . . . 51 CYS HB2 . 51546 1 244 . 1 . 1 51 51 CYS HB3 H 1 2.770 0.002 . 2 . . . . . 51 CYS HB3 . 51546 1 245 . 1 . 1 52 52 LYS H H 1 8.640 0.002 . 1 . . . . . 52 LYS H . 51546 1 246 . 1 . 1 52 52 LYS HA H 1 3.732 0.004 . 1 . . . . . 52 LYS HA . 51546 1 247 . 1 . 1 52 52 LYS HB2 H 1 1.883 0.002 . 2 . . . . . 52 LYS HB2 . 51546 1 248 . 1 . 1 52 52 LYS HB3 H 1 1.648 0.000 . 2 . . . . . 52 LYS HB3 . 51546 1 249 . 1 . 1 52 52 LYS HG2 H 1 1.257 0.005 . 2 . . . . . 52 LYS QG . 51546 1 250 . 1 . 1 52 52 LYS HG3 H 1 1.257 0.005 . 2 . . . . . 52 LYS QG . 51546 1 251 . 1 . 1 52 52 LYS HD2 H 1 1.648 0.003 . 2 . . . . . 52 LYS QD . 51546 1 252 . 1 . 1 52 52 LYS HD3 H 1 1.648 0.003 . 2 . . . . . 52 LYS QD . 51546 1 253 . 1 . 1 53 53 CYS H H 1 7.512 0.002 . 1 . . . . . 53 CYS H . 51546 1 254 . 1 . 1 53 53 CYS HA H 1 3.935 0.003 . 1 . . . . . 53 CYS HA . 51546 1 255 . 1 . 1 53 53 CYS HB2 H 1 3.163 0.006 . 2 . . . . . 53 CYS HB2 . 51546 1 256 . 1 . 1 53 53 CYS HB3 H 1 2.765 0.005 . 2 . . . . . 53 CYS HB3 . 51546 1 257 . 1 . 1 54 54 ALA H H 1 8.468 0.001 . 1 . . . . . 54 ALA H . 51546 1 258 . 1 . 1 54 54 ALA HA H 1 4.147 0.001 . 1 . . . . . 54 ALA HA . 51546 1 259 . 1 . 1 54 54 ALA HB1 H 1 1.399 0.003 . . . . . . . 54 ALA HB# . 51546 1 260 . 1 . 1 54 54 ALA HB2 H 1 1.399 0.003 . . . . . . . 54 ALA HB# . 51546 1 261 . 1 . 1 54 54 ALA HB3 H 1 1.399 0.003 . . . . . . . 54 ALA HB# . 51546 1 262 . 1 . 1 55 55 ASN H H 1 9.188 0.002 . 1 . . . . . 55 ASN H . 51546 1 263 . 1 . 1 55 55 ASN HA H 1 4.770 0.007 . 1 . . . . . 55 ASN HA . 51546 1 264 . 1 . 1 55 55 ASN HB2 H 1 2.737 0.001 . 2 . . . . . 55 ASN HB2 . 51546 1 265 . 1 . 1 55 55 ASN HB3 H 1 2.645 0.002 . 2 . . . . . 55 ASN HB3 . 51546 1 266 . 1 . 1 55 55 ASN HD21 H 1 7.267 0.001 . 2 . . . . . 55 ASN HD21 . 51546 1 267 . 1 . 1 55 55 ASN HD22 H 1 7.119 0.001 . 2 . . . . . 55 ASN HD22 . 51546 1 268 . 1 . 1 56 56 CYS H H 1 7.472 0.002 . 1 . . . . . 56 CYS H . 51546 1 269 . 1 . 1 56 56 CYS HA H 1 5.134 0.003 . 1 . . . . . 56 CYS HA . 51546 1 270 . 1 . 1 56 56 CYS HB2 H 1 3.335 0.002 . 2 . . . . . 56 CYS HB2 . 51546 1 271 . 1 . 1 56 56 CYS HB3 H 1 3.067 0.006 . 2 . . . . . 56 CYS HB3 . 51546 1 272 . 1 . 1 57 57 GLU H H 1 8.489 0.002 . 1 . . . . . 57 GLU H . 51546 1 273 . 1 . 1 57 57 GLU HA H 1 4.213 0.004 . 1 . . . . . 57 GLU HA . 51546 1 274 . 1 . 1 57 57 GLU HB2 H 1 2.365 0.005 . 2 . . . . . 57 GLU HB2 . 51546 1 275 . 1 . 1 57 57 GLU HB3 H 1 2.184 0.006 . 2 . . . . . 57 GLU HB3 . 51546 1 276 . 1 . 1 57 57 GLU HG2 H 1 2.434 0.008 . 2 . . . . . 57 GLU HG2 . 51546 1 277 . 1 . 1 57 57 GLU HG3 H 1 2.541 0.004 . 2 . . . . . 57 GLU HG3 . 51546 1 278 . 1 . 1 58 58 CYS H H 1 7.328 0.001 . 1 . . . . . 58 CYS H . 51546 1 279 . 1 . 1 58 58 CYS HA H 1 4.075 0.003 . 1 . . . . . 58 CYS HA . 51546 1 280 . 1 . 1 58 58 CYS HB2 H 1 3.316 0.002 . 2 . . . . . 58 CYS HB2 . 51546 1 281 . 1 . 1 58 58 CYS HB3 H 1 2.777 0.002 . 2 . . . . . 58 CYS HB3 . 51546 1 282 . 1 . 1 59 59 ALA H H 1 7.261 0.003 . 1 . . . . . 59 ALA H . 51546 1 283 . 1 . 1 59 59 ALA HA H 1 3.662 0.004 . 1 . . . . . 59 ALA HA . 51546 1 284 . 1 . 1 59 59 ALA HB1 H 1 1.374 0.002 . . . . . . . 59 ALA HB# . 51546 1 285 . 1 . 1 59 59 ALA HB2 H 1 1.374 0.002 . . . . . . . 59 ALA HB# . 51546 1 286 . 1 . 1 59 59 ALA HB3 H 1 1.374 0.002 . . . . . . . 59 ALA HB# . 51546 1 287 . 1 . 1 60 60 GLN H H 1 8.002 0.002 . 1 . . . . . 60 GLN H . 51546 1 288 . 1 . 1 60 60 GLN HA H 1 4.284 0.000 . 1 . . . . . 60 GLN HA . 51546 1 289 . 1 . 1 60 60 GLN HB2 H 1 2.112 0.000 . 2 . . . . . 60 GLN HB2 . 51546 1 290 . 1 . 1 60 60 GLN HB3 H 1 1.929 0.003 . 2 . . . . . 60 GLN HB3 . 51546 1 291 . 1 . 1 60 60 GLN HG2 H 1 2.334 0.003 . 2 . . . . . 60 GLN QG . 51546 1 292 . 1 . 1 60 60 GLN HG3 H 1 2.334 0.003 . 2 . . . . . 60 GLN QG . 51546 1 293 . 1 . 1 61 61 ALA H H 1 8.008 0.000 . 1 . . . . . 61 ALA H . 51546 1 294 . 1 . 1 61 61 ALA HA H 1 4.280 0.002 . 1 . . . . . 61 ALA HA . 51546 1 295 . 1 . 1 61 61 ALA HB1 H 1 1.383 0.005 . . . . . . . 61 ALA HB# . 51546 1 296 . 1 . 1 61 61 ALA HB2 H 1 1.383 0.005 . . . . . . . 61 ALA HB# . 51546 1 297 . 1 . 1 61 61 ALA HB3 H 1 1.383 0.005 . . . . . . . 61 ALA HB# . 51546 1 298 . 1 . 1 62 62 ALA H H 1 8.212 0.000 . 1 . . . . . 62 ALA H . 51546 1 299 . 1 . 1 62 62 ALA HA H 1 4.284 0.004 . 1 . . . . . 62 ALA HA . 51546 1 300 . 1 . 1 62 62 ALA HB1 H 1 1.346 0.004 . . . . . . . 62 ALA HB# . 51546 1 301 . 1 . 1 62 62 ALA HB2 H 1 1.346 0.004 . . . . . . . 62 ALA HB# . 51546 1 302 . 1 . 1 62 62 ALA HB3 H 1 1.346 0.004 . . . . . . . 62 ALA HB# . 51546 1 303 . 1 . 1 63 63 HIS H H 1 7.849 0.000 . 1 . . . . . 63 HIS H . 51546 1 304 . 1 . 1 63 63 HIS HA H 1 4.424 0.005 . 1 . . . . . 63 HIS HA . 51546 1 305 . 1 . 1 63 63 HIS HB2 H 1 3.196 0.001 . 2 . . . . . 63 HIS HB2 . 51546 1 306 . 1 . 1 63 63 HIS HB3 H 1 3.059 0.009 . 2 . . . . . 63 HIS HB3 . 51546 1 307 . 1 . 1 63 63 HIS HD2 H 1 7.134 0.001 . 1 . . . . . 63 HIS HD2 . 51546 1 308 . 1 . 1 63 63 HIS HE1 H 1 8.282 0.000 . 1 . . . . . 63 HIS HE1 . 51546 1 stop_ save_