################################### # 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 25331 _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 . _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' . . . 25331 1 2 '2D DQF-COSY' . . . 25331 1 3 '2D 1H-1H NOESY' . . . 25331 1 5 '2D DQF-COSY' . . . 25331 1 6 '2D 1H-1H NOESY' . . . 25331 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 $TOPSPIN . . 25331 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 2 1 1 MAN H1 H 1 4.879 . . 1 . . . A 101 MAN H1 . 25331 1 2 . 3 2 1 1 MAN H1 H 1 4.942 . . 1 . . . A 102 MAN H1 . 25331 1 3 . 3 2 1 1 MAN H2 H 1 3.814 . . 1 . . . A 102 MAN H2 . 25331 1 4 . 3 2 1 1 MAN H3 H 1 3.725 . . 1 . . . A 102 MAN H3 . 25331 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 25331 _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 . _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' . . . 25331 2 2 '2D DQF-COSY' . . . 25331 2 3 '2D 1H-1H NOESY' . . . 25331 2 5 '2D DQF-COSY' . . . 25331 2 6 '2D 1H-1H NOESY' . . . 25331 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 1 $TOPSPIN . . 25331 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 . 1 1 1 1 THR HA H 1 4.568 0.006 . 1 . . . . 1 Thr HA . 25331 2 2 . 1 1 1 1 THR HB H 1 4.148 0.001 . 1 . . . . 1 Thr HB . 25331 2 3 . 1 1 1 1 THR HG21 H 1 1.301 0.004 . 1 . . . . 1 Thr HG2 . 25331 2 4 . 1 1 1 1 THR HG22 H 1 1.301 0.004 . 1 . . . . 1 Thr HG2 . 25331 2 5 . 1 1 1 1 THR HG23 H 1 1.301 0.004 . 1 . . . . 1 Thr HG2 . 25331 2 6 . 1 1 2 2 GLN H H 1 9.373 0.001 . 1 . . . . 2 Gln H . 25331 2 7 . 1 1 2 2 GLN HA H 1 4.920 0.003 . 1 . . . . 2 Gln HA . 25331 2 8 . 1 1 2 2 GLN HB2 H 1 1.775 0.006 . 1 . . . . 2 Gln HB2 . 25331 2 9 . 1 1 2 2 GLN HB3 H 1 1.568 0.004 . 1 . . . . 2 Gln HB3 . 25331 2 10 . 1 1 2 2 GLN HG2 H 1 2.791 0.006 . 1 . . . . 2 Gln HG2 . 25331 2 11 . 1 1 2 2 GLN HG3 H 1 2.319 0.007 . 1 . . . . 2 Gln HG3 . 25331 2 12 . 1 1 2 2 GLN HE21 H 1 8.831 0.009 . 1 . . . . 2 Gln HE21 . 25331 2 13 . 1 1 2 2 GLN HE22 H 1 7.291 0.000 . 1 . . . . 2 Gln HE22 . 25331 2 14 . 1 1 3 3 SER H H 1 9.227 0.004 . 1 . . . . 3 Ser H . 25331 2 15 . 1 1 3 3 SER HA H 1 4.466 0.005 . 1 . . . . 3 Ser HA . 25331 2 16 . 1 1 3 3 SER HB2 H 1 4.169 0.005 . 1 . . . . 3 Ser HB2 . 25331 2 17 . 1 1 3 3 SER HB3 H 1 3.868 0.006 . 1 . . . . 3 Ser HB3 . 25331 2 18 . 1 1 4 4 HIS H H 1 8.924 0.042 . 1 . . . . 4 His H . 25331 2 19 . 1 1 4 4 HIS HA H 1 3.959 0.003 . 1 . . . . 4 His HA . 25331 2 20 . 1 1 4 4 HIS HB2 H 1 3.096 0.011 . 1 . . . . 4 His HB2 . 25331 2 21 . 1 1 4 4 HIS HB3 H 1 2.882 0.008 . 1 . . . . 4 His HB3 . 25331 2 22 . 1 1 4 4 HIS HD2 H 1 6.741 0.011 . 1 . . . . 4 His HD2 . 25331 2 23 . 1 1 4 4 HIS HE1 H 1 8.507 0.002 . 1 . . . . 4 His HE1 . 25331 2 24 . 1 1 5 5 TYR H H 1 9.460 0.005 . 1 . . . . 5 Tyr H . 25331 2 25 . 1 1 5 5 TYR HA H 1 4.026 0.005 . 1 . . . . 5 Tyr HA . 25331 2 26 . 1 1 5 5 TYR HB2 H 1 3.524 0.006 . 1 . . . . 5 Tyr HB2 . 25331 2 27 . 1 1 5 5 TYR HB3 H 1 3.114 0.006 . 1 . . . . 5 Tyr HB3 . 25331 2 28 . 1 1 5 5 TYR HD1 H 1 6.790 0.006 . 3 . . . . 5 Tyr HD1 . 25331 2 29 . 1 1 5 5 TYR HD2 H 1 6.790 0.006 . 3 . . . . 5 Tyr HD2 . 25331 2 30 . 1 1 5 5 TYR HE1 H 1 6.425 0.004 . 3 . . . . 5 Tyr HE1 . 25331 2 31 . 1 1 5 5 TYR HE2 H 1 6.425 0.004 . 3 . . . . 5 Tyr HE2 . 25331 2 32 . 1 1 6 6 GLY H H 1 8.767 0.002 . 1 . . . . 6 Gly H . 25331 2 33 . 1 1 6 6 GLY HA2 H 1 4.410 0.002 . 1 . . . . 6 Gly HA2 . 25331 2 34 . 1 1 6 6 GLY HA3 H 1 3.320 0.003 . 1 . . . . 6 Gly HA3 . 25331 2 35 . 1 1 7 7 GLN H H 1 8.649 0.021 . 1 . . . . 7 Gln H . 25331 2 36 . 1 1 7 7 GLN HA H 1 4.317 0.004 . 1 . . . . 7 Gln HA . 25331 2 37 . 1 1 7 7 GLN HB2 H 1 2.086 0.052 . 1 . . . . 7 Gln HB2 . 25331 2 38 . 1 1 7 7 GLN HB3 H 1 1.608 0.001 . 1 . . . . 7 Gln HB3 . 25331 2 39 . 1 1 7 7 GLN HG2 H 1 2.298 0.002 . 1 . . . . 7 Gln HG2 . 25331 2 40 . 1 1 7 7 GLN HG3 H 1 1.012 0.001 . 1 . . . . 7 Gln HG3 . 25331 2 41 . 1 1 7 7 GLN HE21 H 1 7.279 0.002 . 1 . . . . 7 Gln HE21 . 25331 2 42 . 1 1 7 7 GLN HE22 H 1 6.993 0.002 . 1 . . . . 7 Gln HE22 . 25331 2 43 . 1 1 8 8 CYS H H 1 8.008 0.001 . 1 . . . . 8 Cys H . 25331 2 44 . 1 1 8 8 CYS HA H 1 5.243 0.017 . 1 . . . . 8 Cys HA . 25331 2 45 . 1 1 8 8 CYS HB2 H 1 3.514 0.012 . 1 . . . . 8 Cys HB2 . 25331 2 46 . 1 1 8 8 CYS HB3 H 1 2.782 0.003 . 1 . . . . 8 Cys HB3 . 25331 2 47 . 1 1 9 9 GLY H H 1 6.666 0.001 . 1 . . . . 9 Gly H . 25331 2 48 . 1 1 9 9 GLY HA2 H 1 4.229 0.007 . 1 . . . . 9 Gly HA2 . 25331 2 49 . 1 1 9 9 GLY HA3 H 1 3.828 0.007 . 1 . . . . 9 Gly HA3 . 25331 2 50 . 1 1 10 10 GLY H H 1 8.661 0.025 . 1 . . . . 10 Gly H . 25331 2 51 . 1 1 10 10 GLY HA2 H 1 4.259 0.051 . 1 . . . . 10 Gly HA2 . 25331 2 52 . 1 1 10 10 GLY HA3 H 1 3.837 0.004 . 1 . . . . 10 Gly HA3 . 25331 2 53 . 1 1 11 11 ILE H H 1 8.323 0.019 . 1 . . . . 11 Ile H . 25331 2 54 . 1 1 11 11 ILE HA H 1 3.782 0.001 . 1 . . . . 11 Ile HA . 25331 2 55 . 1 1 11 11 ILE HB H 1 1.277 0.005 . 1 . . . . 11 Ile HB . 25331 2 56 . 1 1 11 11 ILE HG12 H 1 1.494 0.005 . 1 . . . . 11 Ile HG12 . 25331 2 57 . 1 1 11 11 ILE HG13 H 1 0.966 0.008 . 1 . . . . 11 Ile HG13 . 25331 2 58 . 1 1 11 11 ILE HG21 H 1 0.900 0.003 . 1 . . . . 11 Ile HG2 . 25331 2 59 . 1 1 11 11 ILE HG22 H 1 0.900 0.003 . 1 . . . . 11 Ile HG2 . 25331 2 60 . 1 1 11 11 ILE HG23 H 1 0.900 0.003 . 1 . . . . 11 Ile HG2 . 25331 2 61 . 1 1 11 11 ILE HD11 H 1 0.475 0.003 . 1 . . . . 11 Ile HD1 . 25331 2 62 . 1 1 11 11 ILE HD12 H 1 0.475 0.003 . 1 . . . . 11 Ile HD1 . 25331 2 63 . 1 1 11 11 ILE HD13 H 1 0.475 0.003 . 1 . . . . 11 Ile HD1 . 25331 2 64 . 1 1 12 12 GLY H H 1 9.099 0.007 . 1 . . . . 12 Gly H . 25331 2 65 . 1 1 12 12 GLY HA2 H 1 4.313 0.005 . 1 . . . . 12 Gly HA2 . 25331 2 66 . 1 1 12 12 GLY HA3 H 1 3.734 0.004 . 1 . . . . 12 Gly HA3 . 25331 2 67 . 1 1 13 13 TYR H H 1 7.947 0.010 . 1 . . . . 13 Tyr H . 25331 2 68 . 1 1 13 13 TYR HA H 1 4.578 0.002 . 1 . . . . 13 Tyr HA . 25331 2 69 . 1 1 13 13 TYR HB2 H 1 2.825 0.001 . 2 . . . . 13 Tyr HB2 . 25331 2 70 . 1 1 13 13 TYR HB3 H 1 2.825 0.001 . 2 . . . . 13 Tyr HB3 . 25331 2 71 . 1 1 13 13 TYR HD1 H 1 6.859 0.001 . 3 . . . . 13 Tyr HD1 . 25331 2 72 . 1 1 13 13 TYR HD2 H 1 6.859 0.001 . 3 . . . . 13 Tyr HD2 . 25331 2 73 . 1 1 13 13 TYR HE1 H 1 6.456 0.004 . 3 . . . . 13 Tyr HE1 . 25331 2 74 . 1 1 13 13 TYR HE2 H 1 6.456 0.004 . 3 . . . . 13 Tyr HE2 . 25331 2 75 . 1 1 13 13 TYR HH H 1 9.206 0.047 . 1 . . . . 13 Tyr HH . 25331 2 76 . 1 1 14 14 SER H H 1 8.329 0.006 . 1 . . . . 14 Ser H . 25331 2 77 . 1 1 14 14 SER HA H 1 4.481 0.006 . 1 . . . . 14 Ser HA . 25331 2 78 . 1 1 14 14 SER HB2 H 1 3.746 0.005 . 1 . . . . 14 Ser HB2 . 25331 2 79 . 1 1 14 14 SER HB3 H 1 3.605 0.006 . 1 . . . . 14 Ser HB3 . 25331 2 80 . 1 1 15 15 GLY H H 1 5.318 0.002 . 1 . . . . 15 Gly H . 25331 2 81 . 1 1 15 15 GLY HA2 H 1 4.003 0.003 . 1 . . . . 15 Gly HA2 . 25331 2 82 . 1 1 15 15 GLY HA3 H 1 3.743 0.001 . 1 . . . . 15 Gly HA3 . 25331 2 83 . 1 1 16 16 PRO HA H 1 4.458 0.002 . 1 . . . . 16 Pro HA . 25331 2 84 . 1 1 16 16 PRO HB2 H 1 2.316 0.003 . 1 . . . . 16 Pro HB2 . 25331 2 85 . 1 1 16 16 PRO HB3 H 1 1.678 0.004 . 1 . . . . 16 Pro HB3 . 25331 2 86 . 1 1 16 16 PRO HG2 H 1 2.044 0.002 . 2 . . . . 16 Pro HG2 . 25331 2 87 . 1 1 16 16 PRO HG3 H 1 2.044 0.002 . 2 . . . . 16 Pro HG3 . 25331 2 88 . 1 1 16 16 PRO HD2 H 1 3.468 0.004 . 1 . . . . 16 Pro HD2 . 25331 2 89 . 1 1 16 16 PRO HD3 H 1 3.754 0.003 . 1 . . . . 16 Pro HD3 . 25331 2 90 . 1 1 17 17 THR H H 1 8.242 0.003 . 1 . . . . 17 Thr H . 25331 2 91 . 1 1 17 17 THR HA H 1 4.681 0.005 . 1 . . . . 17 Thr HA . 25331 2 92 . 1 1 17 17 THR HB H 1 4.554 0.003 . 1 . . . . 17 Thr HB . 25331 2 93 . 1 1 17 17 THR HG21 H 1 1.319 0.004 . 1 . . . . 17 Thr HG2 . 25331 2 94 . 1 1 17 17 THR HG22 H 1 1.319 0.004 . 1 . . . . 17 Thr HG2 . 25331 2 95 . 1 1 17 17 THR HG23 H 1 1.319 0.004 . 1 . . . . 17 Thr HG2 . 25331 2 96 . 1 1 18 18 VAL H H 1 7.447 0.004 . 1 . . . . 18 Val H . 25331 2 97 . 1 1 18 18 VAL HA H 1 4.059 0.006 . 1 . . . . 18 Val HA . 25331 2 98 . 1 1 18 18 VAL HB H 1 1.996 0.007 . 1 . . . . 18 Val HB . 25331 2 99 . 1 1 18 18 VAL HG11 H 1 0.949 0.004 . 2 . . . . 18 Val HG1 . 25331 2 100 . 1 1 18 18 VAL HG12 H 1 0.949 0.004 . 2 . . . . 18 Val HG1 . 25331 2 101 . 1 1 18 18 VAL HG13 H 1 0.949 0.004 . 2 . . . . 18 Val HG1 . 25331 2 102 . 1 1 18 18 VAL HG21 H 1 0.979 0.002 . 2 . . . . 18 Val HG2 . 25331 2 103 . 1 1 18 18 VAL HG22 H 1 0.979 0.002 . 2 . . . . 18 Val HG2 . 25331 2 104 . 1 1 18 18 VAL HG23 H 1 0.979 0.002 . 2 . . . . 18 Val HG2 . 25331 2 105 . 1 1 19 19 CYS H H 1 8.732 0.003 . 1 . . . . 19 Cys H . 25331 2 106 . 1 1 19 19 CYS HA H 1 4.397 0.005 . 1 . . . . 19 Cys HA . 25331 2 107 . 1 1 19 19 CYS HB2 H 1 3.642 0.004 . 1 . . . . 19 Cys HB2 . 25331 2 108 . 1 1 19 19 CYS HB3 H 1 2.261 0.004 . 1 . . . . 19 Cys HB3 . 25331 2 109 . 1 1 20 20 ALA H H 1 7.505 0.002 . 1 . . . . 20 Ala H . 25331 2 110 . 1 1 20 20 ALA HA H 1 4.371 0.002 . 1 . . . . 20 Ala HA . 25331 2 111 . 1 1 20 20 ALA HB1 H 1 1.333 0.002 . 1 . . . . 20 Ala HB . 25331 2 112 . 1 1 20 20 ALA HB2 H 1 1.333 0.002 . 1 . . . . 20 Ala HB . 25331 2 113 . 1 1 20 20 ALA HB3 H 1 1.333 0.002 . 1 . . . . 20 Ala HB . 25331 2 114 . 1 1 21 21 SER H H 1 8.714 0.001 . 1 . . . . 21 Ser H . 25331 2 115 . 1 1 21 21 SER HA H 1 4.179 0.001 . 1 . . . . 21 Ser HA . 25331 2 116 . 1 1 21 21 SER HB2 H 1 3.832 0.002 . 2 . . . . 21 Ser HB2 . 25331 2 117 . 1 1 21 21 SER HB3 H 1 3.832 0.002 . 2 . . . . 21 Ser HB3 . 25331 2 118 . 1 1 22 22 GLY H H 1 8.903 0.005 . 1 . . . . 22 Gly H . 25331 2 119 . 1 1 22 22 GLY HA2 H 1 4.257 0.004 . 1 . . . . 22 Gly HA2 . 25331 2 120 . 1 1 22 22 GLY HA3 H 1 3.598 0.005 . 1 . . . . 22 Gly HA3 . 25331 2 121 . 1 1 23 23 THR H H 1 8.192 0.002 . 1 . . . . 23 Thr H . 25331 2 122 . 1 1 23 23 THR HA H 1 4.665 0.005 . 1 . . . . 23 Thr HA . 25331 2 123 . 1 1 23 23 THR HB H 1 3.699 0.004 . 1 . . . . 23 Thr HB . 25331 2 124 . 1 1 23 23 THR HG21 H 1 0.272 0.005 . 1 . . . . 23 Thr HG2 . 25331 2 125 . 1 1 23 23 THR HG22 H 1 0.272 0.005 . 1 . . . . 23 Thr HG2 . 25331 2 126 . 1 1 23 23 THR HG23 H 1 0.272 0.005 . 1 . . . . 23 Thr HG2 . 25331 2 127 . 1 1 24 24 THR H H 1 9.375 0.003 . 1 . . . . 24 Thr H . 25331 2 128 . 1 1 24 24 THR HA H 1 4.498 0.004 . 1 . . . . 24 Thr HA . 25331 2 129 . 1 1 24 24 THR HB H 1 4.015 0.003 . 1 . . . . 24 Thr HB . 25331 2 130 . 1 1 24 24 THR HG21 H 1 1.111 0.004 . 1 . . . . 24 Thr HG2 . 25331 2 131 . 1 1 24 24 THR HG22 H 1 1.111 0.004 . 1 . . . . 24 Thr HG2 . 25331 2 132 . 1 1 24 24 THR HG23 H 1 1.111 0.004 . 1 . . . . 24 Thr HG2 . 25331 2 133 . 1 1 25 25 CYS H H 1 8.874 0.005 . 1 . . . . 25 Cys H . 25331 2 134 . 1 1 25 25 CYS HA H 1 4.605 0.005 . 1 . . . . 25 Cys HA . 25331 2 135 . 1 1 25 25 CYS HB2 H 1 3.174 0.005 . 1 . . . . 25 Cys HB2 . 25331 2 136 . 1 1 25 25 CYS HB3 H 1 2.924 0.006 . 1 . . . . 25 Cys HB3 . 25331 2 137 . 1 1 26 26 GLN H H 1 9.021 0.002 . 1 . . . . 26 Gln H . 25331 2 138 . 1 1 26 26 GLN HA H 1 4.575 0.004 . 1 . . . . 26 Gln HA . 25331 2 139 . 1 1 26 26 GLN HB2 H 1 2.055 0.010 . 1 . . . . 26 Gln HB2 . 25331 2 140 . 1 1 26 26 GLN HB3 H 1 1.926 0.010 . 1 . . . . 26 Gln HB3 . 25331 2 141 . 1 1 26 26 GLN HG2 H 1 2.439 0.008 . 1 . . . . 26 Gln HG2 . 25331 2 142 . 1 1 26 26 GLN HG3 H 1 2.243 0.003 . 1 . . . . 26 Gln HG3 . 25331 2 143 . 1 1 26 26 GLN HE21 H 1 6.998 0.001 . 1 . . . . 26 Gln HE21 . 25331 2 144 . 1 1 26 26 GLN HE22 H 1 6.733 0.002 . 1 . . . . 26 Gln HE22 . 25331 2 145 . 1 1 27 27 VAL H H 1 8.681 0.005 . 1 . . . . 27 Val H . 25331 2 146 . 1 1 27 27 VAL HA H 1 4.074 0.005 . 1 . . . . 27 Val HA . 25331 2 147 . 1 1 27 27 VAL HB H 1 1.926 0.004 . 1 . . . . 27 Val HB . 25331 2 148 . 1 1 27 27 VAL HG11 H 1 0.906 0.008 . 2 . . . . 27 Val HG1 . 25331 2 149 . 1 1 27 27 VAL HG12 H 1 0.906 0.008 . 2 . . . . 27 Val HG1 . 25331 2 150 . 1 1 27 27 VAL HG13 H 1 0.906 0.008 . 2 . . . . 27 Val HG1 . 25331 2 151 . 1 1 27 27 VAL HG21 H 1 0.680 0.004 . 2 . . . . 27 Val HG2 . 25331 2 152 . 1 1 27 27 VAL HG22 H 1 0.680 0.004 . 2 . . . . 27 Val HG2 . 25331 2 153 . 1 1 27 27 VAL HG23 H 1 0.680 0.004 . 2 . . . . 27 Val HG2 . 25331 2 154 . 1 1 28 28 LEU H H 1 8.655 0.003 . 1 . . . . 28 Leu H . 25331 2 155 . 1 1 28 28 LEU HA H 1 4.719 0.004 . 1 . . . . 28 Leu HA . 25331 2 156 . 1 1 28 28 LEU HB2 H 1 1.937 0.007 . 1 . . . . 28 Leu HB2 . 25331 2 157 . 1 1 28 28 LEU HB3 H 1 1.992 0.009 . 1 . . . . 28 Leu HB3 . 25331 2 158 . 1 1 28 28 LEU HG H 1 1.818 0.003 . 1 . . . . 28 Leu HG . 25331 2 159 . 1 1 28 28 LEU HD11 H 1 1.055 0.003 . 2 . . . . 28 Leu HD1 . 25331 2 160 . 1 1 28 28 LEU HD12 H 1 1.055 0.003 . 2 . . . . 28 Leu HD1 . 25331 2 161 . 1 1 28 28 LEU HD13 H 1 1.055 0.003 . 2 . . . . 28 Leu HD1 . 25331 2 162 . 1 1 28 28 LEU HD21 H 1 0.935 0.004 . 2 . . . . 28 Leu HD2 . 25331 2 163 . 1 1 28 28 LEU HD22 H 1 0.935 0.004 . 2 . . . . 28 Leu HD2 . 25331 2 164 . 1 1 28 28 LEU HD23 H 1 0.935 0.004 . 2 . . . . 28 Leu HD2 . 25331 2 165 . 1 1 29 29 ASN H H 1 8.626 0.002 . 1 . . . . 29 Asn H . 25331 2 166 . 1 1 29 29 ASN HA H 1 4.911 0.002 . 1 . . . . 29 Asn HA . 25331 2 167 . 1 1 29 29 ASN HB2 H 1 3.209 0.004 . 2 . . . . 29 Asn HB2 . 25331 2 168 . 1 1 29 29 ASN HB3 H 1 3.209 0.004 . 2 . . . . 29 Asn HB3 . 25331 2 169 . 1 1 29 29 ASN HD21 H 1 7.826 0.001 . 1 . . . . 29 Asn HD21 . 25331 2 170 . 1 1 29 29 ASN HD22 H 1 7.067 0.000 . 1 . . . . 29 Asn HD22 . 25331 2 171 . 1 1 30 30 PRO HA H 1 4.208 0.007 . 1 . . . . 30 Pro HA . 25331 2 172 . 1 1 30 30 PRO HB2 H 1 2.254 0.001 . 1 . . . . 30 Pro HB2 . 25331 2 173 . 1 1 30 30 PRO HB3 H 1 1.245 0.002 . 1 . . . . 30 Pro HB3 . 25331 2 174 . 1 1 30 30 PRO HG2 H 1 2.104 0.012 . 2 . . . . 30 Pro HG2 . 25331 2 175 . 1 1 30 30 PRO HG3 H 1 2.104 0.012 . 2 . . . . 30 Pro HG3 . 25331 2 176 . 1 1 30 30 PRO HD2 H 1 3.918 0.000 . 1 . . . . 30 Pro HD2 . 25331 2 177 . 1 1 30 30 PRO HD3 H 1 3.726 0.006 . 1 . . . . 30 Pro HD3 . 25331 2 178 . 1 1 31 31 TYR H H 1 8.700 0.003 . 1 . . . . 31 Tyr H . 25331 2 179 . 1 1 31 31 TYR HA H 1 4.394 0.005 . 1 . . . . 31 Tyr HA . 25331 2 180 . 1 1 31 31 TYR HB2 H 1 3.385 0.004 . 1 . . . . 31 Tyr HB2 . 25331 2 181 . 1 1 31 31 TYR HB3 H 1 2.913 0.002 . 1 . . . . 31 Tyr HB3 . 25331 2 182 . 1 1 31 31 TYR HD1 H 1 7.093 0.003 . 3 . . . . 31 Tyr HD1 . 25331 2 183 . 1 1 31 31 TYR HD2 H 1 7.093 0.003 . 3 . . . . 31 Tyr HD2 . 25331 2 184 . 1 1 31 31 TYR HE1 H 1 6.772 0.001 . 3 . . . . 31 Tyr HE1 . 25331 2 185 . 1 1 31 31 TYR HE2 H 1 6.772 0.001 . 3 . . . . 31 Tyr HE2 . 25331 2 186 . 1 1 32 32 TYR H H 1 7.922 0.001 . 1 . . . . 32 Tyr H . 25331 2 187 . 1 1 32 32 TYR HA H 1 4.607 0.007 . 1 . . . . 32 Tyr HA . 25331 2 188 . 1 1 32 32 TYR HB2 H 1 2.852 0.009 . 1 . . . . 32 Tyr HB2 . 25331 2 189 . 1 1 32 32 TYR HB3 H 1 2.742 0.002 . 1 . . . . 32 Tyr HB3 . 25331 2 190 . 1 1 32 32 TYR HD1 H 1 6.916 0.004 . 3 . . . . 32 Tyr HD1 . 25331 2 191 . 1 1 32 32 TYR HD2 H 1 6.916 0.004 . 3 . . . . 32 Tyr HD2 . 25331 2 192 . 1 1 32 32 TYR HE1 H 1 6.548 0.004 . 3 . . . . 32 Tyr HE1 . 25331 2 193 . 1 1 32 32 TYR HE2 H 1 6.548 0.004 . 3 . . . . 32 Tyr HE2 . 25331 2 194 . 1 1 33 33 SER H H 1 6.676 0.007 . 1 . . . . 33 Ser H . 25331 2 195 . 1 1 33 33 SER HA H 1 5.205 0.007 . 1 . . . . 33 Ser HA . 25331 2 196 . 1 1 33 33 SER HB2 H 1 3.537 0.005 . 1 . . . . 33 Ser HB2 . 25331 2 197 . 1 1 33 33 SER HB3 H 1 2.844 0.008 . 1 . . . . 33 Ser HB3 . 25331 2 198 . 1 1 34 34 GLN H H 1 9.115 0.001 . 1 . . . . 34 Gln H . 25331 2 199 . 1 1 34 34 GLN HA H 1 4.789 0.000 . 1 . . . . 34 Gln HA . 25331 2 200 . 1 1 34 34 GLN HB2 H 1 1.923 0.007 . 1 . . . . 34 Gln HB2 . 25331 2 201 . 1 1 34 34 GLN HB3 H 1 1.564 0.006 . 1 . . . . 34 Gln HB3 . 25331 2 202 . 1 1 34 34 GLN HG2 H 1 2.107 0.001 . 1 . . . . 34 Gln HG2 . 25331 2 203 . 1 1 34 34 GLN HG3 H 1 2.023 0.024 . 1 . . . . 34 Gln HG3 . 25331 2 204 . 1 1 34 34 GLN HE21 H 1 7.862 0.002 . 1 . . . . 34 Gln HE21 . 25331 2 205 . 1 1 34 34 GLN HE22 H 1 6.711 0.004 . 1 . . . . 34 Gln HE22 . 25331 2 206 . 1 1 35 35 CYS H H 1 8.486 0.002 . 1 . . . . 35 Cys H . 25331 2 207 . 1 1 35 35 CYS HA H 1 5.082 0.001 . 1 . . . . 35 Cys HA . 25331 2 208 . 1 1 35 35 CYS HB2 H 1 3.052 0.003 . 2 . . . . 35 Cys HB2 . 25331 2 209 . 1 1 35 35 CYS HB3 H 1 3.052 0.003 . 2 . . . . 35 Cys HB3 . 25331 2 210 . 1 1 36 36 LEU H H 1 9.062 0.002 . 1 . . . . 36 Leu H . 25331 2 211 . 1 1 36 36 LEU HA H 1 4.518 0.005 . 1 . . . . 36 Leu HA . 25331 2 212 . 1 1 36 36 LEU HB2 H 1 1.604 0.002 . 1 . . . . 36 Leu HB2 . 25331 2 213 . 1 1 36 36 LEU HB3 H 1 1.568 0.005 . 1 . . . . 36 Leu HB3 . 25331 2 214 . 1 1 36 36 LEU HG H 1 1.306 0.007 . 1 . . . . 36 Leu HG . 25331 2 215 . 1 1 36 36 LEU HD11 H 1 1.029 0.002 . 2 . . . . 36 Leu HD1 . 25331 2 216 . 1 1 36 36 LEU HD12 H 1 1.029 0.002 . 2 . . . . 36 Leu HD1 . 25331 2 217 . 1 1 36 36 LEU HD13 H 1 1.029 0.002 . 2 . . . . 36 Leu HD1 . 25331 2 218 . 1 1 36 36 LEU HD21 H 1 0.952 0.005 . 2 . . . . 36 Leu HD2 . 25331 2 219 . 1 1 36 36 LEU HD22 H 1 0.952 0.005 . 2 . . . . 36 Leu HD2 . 25331 2 220 . 1 1 36 36 LEU HD23 H 1 0.952 0.005 . 2 . . . . 36 Leu HD2 . 25331 2 stop_ save_