################################### # 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 15453 _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-15N HSQC' . . . 15453 1 2 '3D 1H-15N NOESY' . . . 15453 1 3 '2D 1H-1H NOESY' . . . 15453 1 4 '2D 1H-1H TOCSY' . . . 15453 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 $UXNMR . . 15453 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 . 1 1 1 1 GLY H H 1 8.288 0.001 . 1 . . . . 1 G HN . 15453 1 2 . 1 1 1 1 GLY HA2 H 1 3.721 0.001 . 2 . . . . 1 G HA1 . 15453 1 3 . 1 1 2 2 ALA H H 1 8.088 0.001 . 1 . . . . 2 A HN . 15453 1 4 . 1 1 2 2 ALA HA H 1 4.148 0.001 . 1 . . . . 2 A HA . 15453 1 5 . 1 1 2 2 ALA HB1 H 1 1.175 0.001 . 1 . . . . 2 A QB . 15453 1 6 . 1 1 2 2 ALA HB2 H 1 1.175 0.001 . 1 . . . . 2 A QB . 15453 1 7 . 1 1 2 2 ALA HB3 H 1 1.175 0.001 . 1 . . . . 2 A QB . 15453 1 8 . 1 1 3 3 THR H H 1 8.038 0.001 . 1 . . . . 3 T HN . 15453 1 9 . 1 1 3 3 THR HA H 1 4.078 0.001 . 1 . . . . 3 T HA . 15453 1 10 . 1 1 3 3 THR HB H 1 3.981 0.001 . 1 . . . . 3 T HB . 15453 1 11 . 1 1 3 3 THR HG21 H 1 0.993 0.001 . 1 . . . . 3 T QG2 . 15453 1 12 . 1 1 3 3 THR HG22 H 1 0.993 0.001 . 1 . . . . 3 T QG2 . 15453 1 13 . 1 1 3 3 THR HG23 H 1 0.993 0.001 . 1 . . . . 3 T QG2 . 15453 1 14 . 1 1 4 4 ALA H H 1 8.165 0.001 . 1 . . . . 4 A HN . 15453 1 15 . 1 1 4 4 ALA HA H 1 4.121 0.001 . 1 . . . . 4 A HA . 15453 1 16 . 1 1 4 4 ALA HB1 H 1 1.163 0.001 . 1 . . . . 4 A QB . 15453 1 17 . 1 1 4 4 ALA HB2 H 1 1.163 0.001 . 1 . . . . 4 A QB . 15453 1 18 . 1 1 4 4 ALA HB3 H 1 1.163 0.001 . 1 . . . . 4 A QB . 15453 1 19 . 1 1 5 5 VAL H H 1 8.028 0.001 . 1 . . . . 5 V HN . 15453 1 20 . 1 1 5 5 VAL HA H 1 3.879 0.001 . 1 . . . . 5 V HA . 15453 1 21 . 1 1 5 5 VAL HB H 1 1.845 0.001 . 1 . . . . 5 V HB . 15453 1 22 . 1 1 5 5 VAL HG11 H 1 0.719 0.001 . 1 . . . . 5 V QG1 . 15453 1 23 . 1 1 5 5 VAL HG12 H 1 0.719 0.001 . 1 . . . . 5 V QG1 . 15453 1 24 . 1 1 5 5 VAL HG13 H 1 0.719 0.001 . 1 . . . . 5 V QG1 . 15453 1 25 . 1 1 6 6 SER H H 1 8.233 0.001 . 1 . . . . 6 S HN . 15453 1 26 . 1 1 6 6 SER HA H 1 4.283 0.002 . 1 . . . . 6 S HA . 15453 1 27 . 1 1 6 6 SER HB2 H 1 3.789 0.001 . 1 . . . . 6 S HB2 . 15453 1 28 . 1 1 6 6 SER HB3 H 1 3.688 0.001 . 1 . . . . 6 S HB3 . 15453 1 29 . 1 1 7 7 GLU H H 1 8.640 0.001 . 1 . . . . 7 E HN . 15453 1 30 . 1 1 7 7 GLU HA H 1 3.985 0.001 . 1 . . . . 7 E HA . 15453 1 31 . 1 1 7 7 GLU HB2 H 1 1.675 0.001 . 1 . . . . 7 E HB2 . 15453 1 32 . 1 1 7 7 GLU HB3 H 1 1.610 0.001 . 1 . . . . 7 E HB3 . 15453 1 33 . 1 1 7 7 GLU HG2 H 1 1.806 0.001 . 2 . . . . 7 E HG2 . 15453 1 34 . 1 1 8 8 TRP H H 1 8.032 0.001 . 1 . . . . 8 W HN . 15453 1 35 . 1 1 8 8 TRP HA H 1 5.172 0.001 . 1 . . . . 8 W HA . 15453 1 36 . 1 1 8 8 TRP HB2 H 1 2.886 0.001 . 1 . . . . 8 W HB2 . 15453 1 37 . 1 1 8 8 TRP HB3 H 1 2.730 0.001 . 1 . . . . 8 W HB3 . 15453 1 38 . 1 1 8 8 TRP HD1 H 1 7.000 0.001 . 1 . . . . 8 W HD1 . 15453 1 39 . 1 1 8 8 TRP HE1 H 1 10.066 0.001 . 1 . . . . 8 W HE1 . 15453 1 40 . 1 1 8 8 TRP HE3 H 1 7.146 0.002 . 1 . . . . 8 W HE3 . 15453 1 41 . 1 1 8 8 TRP HH2 H 1 6.925 0.001 . 1 . . . . 8 W HH2 . 15453 1 42 . 1 1 8 8 TRP HZ2 H 1 7.306 0.002 . 1 . . . . 8 W HZ2 . 15453 1 43 . 1 1 8 8 TRP HZ3 H 1 6.754 0.001 . 1 . . . . 8 W HZ3 . 15453 1 44 . 1 1 9 9 THR H H 1 9.212 0.001 . 1 . . . . 9 T HN . 15453 1 45 . 1 1 9 9 THR HA H 1 4.318 0.001 . 1 . . . . 9 T HA . 15453 1 46 . 1 1 9 9 THR HB H 1 3.691 0.001 . 1 . . . . 9 T HB . 15453 1 47 . 1 1 9 9 THR HG21 H 1 0.687 0.001 . 1 . . . . 9 T QG2 . 15453 1 48 . 1 1 9 9 THR HG22 H 1 0.687 0.001 . 1 . . . . 9 T QG2 . 15453 1 49 . 1 1 9 9 THR HG23 H 1 0.687 0.001 . 1 . . . . 9 T QG2 . 15453 1 50 . 1 1 10 10 GLU H H 1 8.278 0.001 . 1 . . . . 10 E HN . 15453 1 51 . 1 1 10 10 GLU HA H 1 4.267 0.001 . 1 . . . . 10 E HA . 15453 1 52 . 1 1 10 10 GLU HB2 H 1 1.573 0.001 . 1 . . . . 10 E HB2 . 15453 1 53 . 1 1 10 10 GLU HG2 H 1 1.646 0.002 . 1 . . . . 10 E HG2 . 15453 1 54 . 1 1 11 11 TYR H H 1 8.373 0.003 . 1 . . . . 11 Y HN . 15453 1 55 . 1 1 11 11 TYR HA H 1 4.235 0.001 . 1 . . . . 11 Y HA . 15453 1 56 . 1 1 11 11 TYR HB2 H 1 2.236 0.001 . 1 . . . . 11 Y HB2 . 15453 1 57 . 1 1 11 11 TYR HB3 H 1 0.696 0.001 . 1 . . . . 11 Y HB3 . 15453 1 58 . 1 1 11 11 TYR HD1 H 1 6.571 0.001 . 3 . . . . 11 Y QD . 15453 1 59 . 1 1 11 11 TYR HD2 H 1 6.571 0.001 . 3 . . . . 11 Y QD . 15453 1 60 . 1 1 11 11 TYR HE1 H 1 6.398 0.001 . 3 . . . . 11 Y QE . 15453 1 61 . 1 1 11 11 TYR HE2 H 1 6.398 0.001 . 3 . . . . 11 Y QE . 15453 1 62 . 1 1 12 12 LYS H H 1 7.908 0.001 . 1 . . . . 12 K HN . 15453 1 63 . 1 1 12 12 LYS HA H 1 5.299 0.001 . 1 . . . . 12 K HA . 15453 1 64 . 1 1 12 12 LYS HB2 H 1 1.473 0.001 . 1 . . . . 12 K HB2 . 15453 1 65 . 1 1 12 12 LYS HB3 H 1 1.399 0.001 . 1 . . . . 12 K HB3 . 15453 1 66 . 1 1 12 12 LYS HD2 H 1 2.647 0.001 . 1 . . . . 12 K HD2 . 15453 1 67 . 1 1 12 12 LYS HG2 H 1 1.135 0.005 . 1 . . . . 12 K HG2 . 15453 1 68 . 1 1 13 13 THR H H 1 9.118 0.001 . 1 . . . . 13 T HN . 15453 1 69 . 1 1 13 13 THR HA H 1 4.650 0.001 . 1 . . . . 13 T HA . 15453 1 70 . 1 1 13 13 THR HB H 1 4.456 0.001 . 1 . . . . 13 T HB . 15453 1 71 . 1 1 13 13 THR HG21 H 1 1.392 0.001 . 1 . . . . 13 T QG2 . 15453 1 72 . 1 1 13 13 THR HG22 H 1 1.392 0.001 . 1 . . . . 13 T QG2 . 15453 1 73 . 1 1 13 13 THR HG23 H 1 1.392 0.001 . 1 . . . . 13 T QG2 . 15453 1 74 . 1 1 14 14 ALA H H 1 9.109 0.001 . 1 . . . . 14 A HN . 15453 1 75 . 1 1 14 14 ALA HA H 1 3.971 0.001 . 1 . . . . 14 A HA . 15453 1 76 . 1 1 14 14 ALA HB1 H 1 1.284 0.001 . 1 . . . . 14 A QB . 15453 1 77 . 1 1 14 14 ALA HB2 H 1 1.284 0.001 . 1 . . . . 14 A QB . 15453 1 78 . 1 1 14 14 ALA HB3 H 1 1.284 0.001 . 1 . . . . 14 A QB . 15453 1 79 . 1 1 15 15 ASP H H 1 7.883 0.001 . 1 . . . . 15 D HN . 15453 1 80 . 1 1 15 15 ASP HA H 1 4.470 0.001 . 1 . . . . 15 D HA . 15453 1 81 . 1 1 15 15 ASP HB2 H 1 2.638 0.001 . 1 . . . . 15 D HB2 . 15453 1 82 . 1 1 15 15 ASP HB3 H 1 2.443 0.001 . 1 . . . . 15 D HB3 . 15453 1 83 . 1 1 16 16 GLY H H 1 7.802 0.003 . 1 . . . . 16 G HN . 15453 1 84 . 1 1 16 16 GLY HA2 H 1 3.975 0.001 . 1 . . . . 16 G HA1 . 15453 1 85 . 1 1 16 16 GLY HA3 H 1 3.416 0.001 . 1 . . . . 16 G HA2 . 15453 1 86 . 1 1 17 17 LYS H H 1 7.782 0.001 . 1 . . . . 17 K HN . 15453 1 87 . 1 1 17 17 LYS HA H 1 4.350 0.001 . 1 . . . . 17 K HA . 15453 1 88 . 1 1 17 17 LYS HB2 H 1 1.795 0.001 . 1 . . . . 17 K HB2 . 15453 1 89 . 1 1 17 17 LYS HB3 H 1 1.737 0.003 . 1 . . . . 17 K HB3 . 15453 1 90 . 1 1 17 17 LYS HD2 H 1 2.454 0.001 . 1 . . . . 17 K HD2 . 15453 1 91 . 1 1 17 17 LYS HG2 H 1 1.096 0.001 . 1 . . . . 17 K HG2 . 15453 1 92 . 1 1 17 17 LYS HG3 H 1 1.094 0.001 . 1 . . . . 17 K HG3 . 15453 1 93 . 1 1 18 18 THR H H 1 8.588 0.001 . 1 . . . . 18 T HN . 15453 1 94 . 1 1 18 18 THR HA H 1 4.844 0.001 . 1 . . . . 18 T HA . 15453 1 95 . 1 1 18 18 THR HB H 1 3.741 0.001 . 1 . . . . 18 T HB . 15453 1 96 . 1 1 18 18 THR HG21 H 1 0.705 0.001 . 1 . . . . 18 T QG2 . 15453 1 97 . 1 1 18 18 THR HG22 H 1 0.705 0.001 . 1 . . . . 18 T QG2 . 15453 1 98 . 1 1 18 18 THR HG23 H 1 0.705 0.001 . 1 . . . . 18 T QG2 . 15453 1 99 . 1 1 19 19 TYR H H 1 8.674 0.001 . 1 . . . . 19 Y HN . 15453 1 100 . 1 1 19 19 TYR HA H 1 4.643 0.001 . 1 . . . . 19 Y HA . 15453 1 101 . 1 1 19 19 TYR HB2 H 1 2.426 0.001 . 1 . . . . 19 Y HB2 . 15453 1 102 . 1 1 19 19 TYR HB3 H 1 2.114 0.001 . 1 . . . . 19 Y HB3 . 15453 1 103 . 1 1 19 19 TYR HD1 H 1 6.587 0.004 . 3 . . . . 19 Y QD . 15453 1 104 . 1 1 19 19 TYR HD2 H 1 6.587 0.004 . 3 . . . . 19 Y QD . 15453 1 105 . 1 1 19 19 TYR HE1 H 1 5.991 0.001 . 3 . . . . 19 Y QE . 15453 1 106 . 1 1 19 19 TYR HE2 H 1 5.991 0.001 . 3 . . . . 19 Y QE . 15453 1 107 . 1 1 20 20 TYR H H 1 8.758 0.001 . 1 . . . . 20 Y HN . 15453 1 108 . 1 1 20 20 TYR HA H 1 5.045 0.001 . 1 . . . . 20 Y HA . 15453 1 109 . 1 1 20 20 TYR HB2 H 1 2.556 0.001 . 1 . . . . 20 Y HB2 . 15453 1 110 . 1 1 20 20 TYR HB3 H 1 2.474 0.002 . 1 . . . . 20 Y HB3 . 15453 1 111 . 1 1 20 20 TYR HD1 H 1 6.521 0.015 . 3 . . . . 20 Y QD . 15453 1 112 . 1 1 20 20 TYR HD2 H 1 6.521 0.015 . 3 . . . . 20 Y QD . 15453 1 113 . 1 1 20 20 TYR HE1 H 1 6.473 0.010 . 3 . . . . 20 Y QE . 15453 1 114 . 1 1 20 20 TYR HE2 H 1 6.473 0.010 . 3 . . . . 20 Y QE . 15453 1 115 . 1 1 21 21 TYR H H 1 9.216 0.001 . 1 . . . . 21 Y HN . 15453 1 116 . 1 1 21 21 TYR HA H 1 5.546 0.004 . 1 . . . . 21 Y HA . 15453 1 117 . 1 1 21 21 TYR HB2 H 1 2.742 0.001 . 1 . . . . 21 Y HB2 . 15453 1 118 . 1 1 21 21 TYR HB3 H 1 2.664 0.001 . 1 . . . . 21 Y HB3 . 15453 1 119 . 1 1 21 21 TYR HD1 H 1 6.793 0.002 . 3 . . . . 21 Y QD . 15453 1 120 . 1 1 21 21 TYR HD2 H 1 6.793 0.002 . 3 . . . . 21 Y QD . 15453 1 121 . 1 1 21 21 TYR HE1 H 1 6.395 0.001 . 3 . . . . 21 Y QE . 15453 1 122 . 1 1 21 21 TYR HE2 H 1 6.395 0.001 . 3 . . . . 21 Y QE . 15453 1 123 . 1 1 22 22 ASN H H 1 7.972 0.001 . 1 . . . . 22 N HN . 15453 1 124 . 1 1 22 22 ASN HA H 1 4.145 0.001 . 1 . . . . 22 N HA . 15453 1 125 . 1 1 22 22 ASN HB2 H 1 2.162 0.001 . 1 . . . . 22 N HB2 . 15453 1 126 . 1 1 22 22 ASN HB3 H 1 -0.065 0.001 . 1 . . . . 22 N HB3 . 15453 1 127 . 1 1 23 23 ASN H H 1 8.270 0.004 . 1 . . . . 23 N HN . 15453 1 128 . 1 1 23 23 ASN HA H 1 3.915 0.001 . 1 . . . . 23 N HA . 15453 1 129 . 1 1 23 23 ASN HB2 H 1 2.604 0.001 . 1 . . . . 23 N HB2 . 15453 1 130 . 1 1 23 23 ASN HB3 H 1 2.505 0.002 . 1 . . . . 23 N HB3 . 15453 1 131 . 1 1 23 23 ASN HD21 H 1 7.160 0.001 . 1 . . . . 23 N HD21 . 15453 1 132 . 1 1 23 23 ASN HD22 H 1 6.927 0.001 . 1 . . . . 23 N HD22 . 15453 1 133 . 1 1 24 24 ARG H H 1 8.398 0.001 . 1 . . . . 24 R HN . 15453 1 134 . 1 1 24 24 ARG HA H 1 4.087 0.001 . 1 . . . . 24 R HA . 15453 1 135 . 1 1 24 24 ARG HB2 H 1 1.695 0.001 . 1 . . . . 24 R HB2 . 15453 1 136 . 1 1 24 24 ARG HB3 H 1 1.418 0.001 . 1 . . . . 24 R HB3 . 15453 1 137 . 1 1 24 24 ARG HD2 H 1 3.028 0.001 . 1 . . . . 24 R HD2 . 15453 1 138 . 1 1 24 24 ARG HD3 H 1 2.799 0.001 . 1 . . . . 24 R HD3 . 15453 1 139 . 1 1 24 24 ARG HE H 1 7.748 0.001 . 1 . . . . 24 R HE . 15453 1 140 . 1 1 24 24 ARG HG2 H 1 1.250 0.001 . 1 . . . . 24 R HG2 . 15453 1 141 . 1 1 24 24 ARG HG3 H 1 1.067 0.001 . 1 . . . . 24 R HG3 . 15453 1 142 . 1 1 25 25 THR H H 1 7.750 0.001 . 1 . . . . 25 T HN . 15453 1 143 . 1 1 25 25 THR HA H 1 3.760 0.001 . 1 . . . . 25 T HA . 15453 1 144 . 1 1 25 25 THR HB H 1 3.983 0.001 . 1 . . . . 25 T HB . 15453 1 145 . 1 1 25 25 THR HG21 H 1 0.717 0.001 . 1 . . . . 25 T QG2 . 15453 1 146 . 1 1 25 25 THR HG22 H 1 0.717 0.001 . 1 . . . . 25 T QG2 . 15453 1 147 . 1 1 25 25 THR HG23 H 1 0.717 0.001 . 1 . . . . 25 T QG2 . 15453 1 148 . 1 1 26 26 LEU H H 1 7.615 0.001 . 1 . . . . 26 L HN . 15453 1 149 . 1 1 26 26 LEU HA H 1 3.568 0.001 . 1 . . . . 26 L HA . 15453 1 150 . 1 1 26 26 LEU HB2 H 1 1.877 0.005 . 1 . . . . 26 L HB2 . 15453 1 151 . 1 1 26 26 LEU HB3 H 1 1.472 0.001 . 1 . . . . 26 L HB3 . 15453 1 152 . 1 1 26 26 LEU HD11 H 1 0.629 0.001 . 1 . . . . 26 L QD1 . 15453 1 153 . 1 1 26 26 LEU HD12 H 1 0.629 0.001 . 1 . . . . 26 L QD1 . 15453 1 154 . 1 1 26 26 LEU HD13 H 1 0.629 0.001 . 1 . . . . 26 L QD1 . 15453 1 155 . 1 1 26 26 LEU HD21 H 1 0.539 0.001 . 1 . . . . 26 L QD2 . 15453 1 156 . 1 1 26 26 LEU HD22 H 1 0.539 0.001 . 1 . . . . 26 L QD2 . 15453 1 157 . 1 1 26 26 LEU HD23 H 1 0.539 0.001 . 1 . . . . 26 L QD2 . 15453 1 158 . 1 1 26 26 LEU HG H 1 1.060 0.001 . 1 . . . . 26 L HG . 15453 1 159 . 1 1 27 27 GLU H H 1 6.910 0.001 . 1 . . . . 27 E HN . 15453 1 160 . 1 1 27 27 GLU HA H 1 4.092 0.001 . 1 . . . . 27 E HA . 15453 1 161 . 1 1 27 27 GLU HB2 H 1 1.638 0.001 . 1 . . . . 27 E HB2 . 15453 1 162 . 1 1 27 27 GLU HB3 H 1 1.543 0.001 . 1 . . . . 27 E HB3 . 15453 1 163 . 1 1 27 27 GLU HG2 H 1 2.045 0.001 . 1 . . . . 27 E HG2 . 15453 1 164 . 1 1 27 27 GLU HG3 H 1 1.906 0.001 . 1 . . . . 27 E HG3 . 15453 1 165 . 1 1 28 28 SER H H 1 8.217 0.001 . 1 . . . . 28 S HN . 15453 1 166 . 1 1 28 28 SER HA H 1 5.814 0.001 . 1 . . . . 28 S HA . 15453 1 167 . 1 1 28 28 SER HB2 H 1 3.454 0.001 . 1 . . . . 28 S HB2 . 15453 1 168 . 1 1 29 29 THR H H 1 9.306 0.001 . 1 . . . . 29 T HN . 15453 1 169 . 1 1 29 29 THR HA H 1 4.623 0.001 . 1 . . . . 29 T HA . 15453 1 170 . 1 1 29 29 THR HB H 1 4.083 0.002 . 1 . . . . 29 T HB . 15453 1 171 . 1 1 29 29 THR HG21 H 1 1.094 0.001 . 1 . . . . 29 T QG2 . 15453 1 172 . 1 1 29 29 THR HG22 H 1 1.094 0.001 . 1 . . . . 29 T QG2 . 15453 1 173 . 1 1 29 29 THR HG23 H 1 1.094 0.001 . 1 . . . . 29 T QG2 . 15453 1 174 . 1 1 30 30 TRP H H 1 8.521 0.001 . 1 . . . . 30 W HN . 15453 1 175 . 1 1 30 30 TRP HA H 1 4.923 0.001 . 1 . . . . 30 W HA . 15453 1 176 . 1 1 30 30 TRP HB2 H 1 3.451 0.001 . 1 . . . . 30 W HB2 . 15453 1 177 . 1 1 30 30 TRP HB3 H 1 2.976 0.001 . 1 . . . . 30 W HB3 . 15453 1 178 . 1 1 30 30 TRP HD1 H 1 7.153 0.002 . 1 . . . . 30 W HD1 . 15453 1 179 . 1 1 30 30 TRP HE1 H 1 9.917 0.001 . 1 . . . . 30 W HE1 . 15453 1 180 . 1 1 30 30 TRP HE3 H 1 8.028 0.001 . 1 . . . . 30 W HE3 . 15453 1 181 . 1 1 30 30 TRP HH2 H 1 6.893 0.001 . 1 . . . . 30 W HH2 . 15453 1 182 . 1 1 30 30 TRP HZ2 H 1 7.161 0.001 . 1 . . . . 30 W HZ2 . 15453 1 183 . 1 1 30 30 TRP HZ3 H 1 6.656 0.001 . 1 . . . . 30 W HZ3 . 15453 1 184 . 1 1 31 31 GLU H H 1 8.148 0.001 . 1 . . . . 31 E HN . 15453 1 185 . 1 1 31 31 GLU HA H 1 4.119 0.001 . 1 . . . . 31 E HA . 15453 1 186 . 1 1 31 31 GLU HB2 H 1 1.588 0.001 . 1 . . . . 31 E HB2 . 15453 1 187 . 1 1 31 31 GLU HB3 H 1 1.485 0.001 . 1 . . . . 31 E HB3 . 15453 1 188 . 1 1 31 31 GLU HG2 H 1 1.939 0.001 . 1 . . . . 31 E HG2 . 15453 1 189 . 1 1 32 32 LYS H H 1 8.184 0.001 . 1 . . . . 32 K HN . 15453 1 190 . 1 1 32 32 LYS HA H 1 2.474 0.001 . 1 . . . . 32 K HA . 15453 1 191 . 1 1 32 32 LYS HB2 H 1 1.132 0.001 . 1 . . . . 32 K HB2 . 15453 1 192 . 1 1 32 32 LYS HB3 H 1 0.787 0.001 . 1 . . . . 32 K HB3 . 15453 1 193 . 1 1 32 32 LYS HD2 H 1 8.497 0.001 . 1 . . . . 32 K HD2 . 15453 1 194 . 1 1 32 32 LYS HG2 H 1 0.329 0.001 . 1 . . . . 32 K HG2 . 15453 1 195 . 1 1 32 32 LYS HZ1 H 1 2.411 0.001 . 1 . . . . 32 K QZ . 15453 1 196 . 1 1 32 32 LYS HZ2 H 1 2.411 0.001 . 1 . . . . 32 K QZ . 15453 1 197 . 1 1 32 32 LYS HZ3 H 1 2.411 0.001 . 1 . . . . 32 K QZ . 15453 1 198 . 1 1 33 33 PRO HA H 1 3.705 0.001 . 1 . . . . 33 P HA . 15453 1 199 . 1 1 33 33 PRO HB2 H 1 1.077 0.001 . 1 . . . . 33 P HB2 . 15453 1 200 . 1 1 33 33 PRO HB3 H 1 0.858 0.002 . 1 . . . . 33 P HB3 . 15453 1 201 . 1 1 33 33 PRO HD2 H 1 2.388 0.003 . 1 . . . . 33 P HD2 . 15453 1 202 . 1 1 33 33 PRO HD3 H 1 1.930 0.005 . 1 . . . . 33 P HD3 . 15453 1 203 . 1 1 33 33 PRO HG2 H 1 0.034 0.001 . 1 . . . . 33 P HG2 . 15453 1 204 . 1 1 33 33 PRO HG3 H 1 -0.175 0.001 . 1 . . . . 33 P HG3 . 15453 1 205 . 1 1 34 34 GLN H H 1 8.350 0.001 . 1 . . . . 34 Q HN . 15453 1 206 . 1 1 34 34 GLN HA H 1 3.556 0.001 . 1 . . . . 34 Q HA . 15453 1 207 . 1 1 34 34 GLN HB2 H 1 1.789 0.001 . 1 . . . . 34 Q HB2 . 15453 1 208 . 1 1 34 34 GLN HB3 H 1 1.712 0.013 . 1 . . . . 34 Q HB3 . 15453 1 209 . 1 1 34 34 GLN HE21 H 1 7.397 0.001 . 1 . . . . 34 Q HE21 . 15453 1 210 . 1 1 34 34 GLN HE22 H 1 6.704 0.001 . 1 . . . . 34 Q HE22 . 15453 1 211 . 1 1 34 34 GLN HG2 H 1 2.124 0.001 . 1 . . . . 34 Q HG2 . 15453 1 212 . 1 1 35 35 GLU H H 1 8.866 0.001 . 1 . . . . 35 E HN . 15453 1 213 . 1 1 35 35 GLU HA H 1 3.907 0.001 . 1 . . . . 35 E HA . 15453 1 214 . 1 1 35 35 GLU HB2 H 1 1.820 0.005 . 1 . . . . 35 E HB2 . 15453 1 215 . 1 1 35 35 GLU HB3 H 1 1.810 0.001 . 1 . . . . 35 E HB3 . 15453 1 216 . 1 1 35 35 GLU HG2 H 1 2.090 0.001 . 1 . . . . 35 E HG2 . 15453 1 217 . 1 1 36 36 LEU H H 1 7.341 0.001 . 1 . . . . 36 L HN . 15453 1 218 . 1 1 36 36 LEU HA H 1 4.192 0.001 . 1 . . . . 36 L HA . 15453 1 219 . 1 1 36 36 LEU HB2 H 1 1.125 0.001 . 1 . . . . 36 L HB2 . 15453 1 220 . 1 1 36 36 LEU HB3 H 1 1.052 0.037 . 1 . . . . 36 L HB3 . 15453 1 221 . 1 1 36 36 LEU HD11 H 1 0.643 0.002 . 1 . . . . 36 L QD1 . 15453 1 222 . 1 1 36 36 LEU HD12 H 1 0.643 0.002 . 1 . . . . 36 L QD1 . 15453 1 223 . 1 1 36 36 LEU HD13 H 1 0.643 0.002 . 1 . . . . 36 L QD1 . 15453 1 224 . 1 1 36 36 LEU HD21 H 1 0.559 0.001 . 1 . . . . 36 L QD2 . 15453 1 225 . 1 1 36 36 LEU HD22 H 1 0.559 0.001 . 1 . . . . 36 L QD2 . 15453 1 226 . 1 1 36 36 LEU HD23 H 1 0.559 0.001 . 1 . . . . 36 L QD2 . 15453 1 227 . 1 1 36 36 LEU HG H 1 1.373 0.001 . 1 . . . . 36 L HG . 15453 1 228 . 1 1 37 37 LYS H H 1 7.427 0.001 . 1 . . . . 37 K HN . 15453 1 229 . 1 1 37 37 LYS HA H 1 3.736 0.001 . 1 . . . . 37 K HA . 15453 1 230 . 1 1 37 37 LYS HB2 H 1 1.580 0.001 . 1 . . . . 37 K HB2 . 15453 1 231 . 1 1 37 37 LYS HB3 H 1 1.475 0.001 . 1 . . . . 37 K HB3 . 15453 1 232 . 1 1 37 37 LYS HG2 H 1 1.156 0.001 . 1 . . . . 37 K HG2 . 15453 1 233 . 2 2 2 2 PRO HA H 1 4.420 0.001 . 1 . . . . 2 P HA . 15453 1 234 . 2 2 2 2 PRO HG2 H 1 2.085 0.001 . 1 . . . . 2 P HG2 . 15453 1 235 . 2 2 3 3 PRO HA H 1 4.176 0.001 . 1 . . . . 3 P HA . 15453 1 236 . 2 2 3 3 PRO HB2 H 1 1.727 0.056 . 1 . . . . 3 P HB2 . 15453 1 237 . 2 2 3 3 PRO HB3 H 1 1.626 0.008 . 1 . . . . 3 P HB3 . 15453 1 238 . 2 2 3 3 PRO HD2 H 1 3.538 0.005 . 1 . . . . 3 P HD2 . 15453 1 239 . 2 2 3 3 PRO HD3 H 1 3.370 0.007 . 1 . . . . 3 P HD3 . 15453 1 240 . 2 2 3 3 PRO HG2 H 1 2.013 0.001 . 1 . . . . 3 P HG2 . 15453 1 241 . 2 2 3 3 PRO HG3 H 1 1.771 0.003 . 1 . . . . 3 P HG3 . 15453 1 242 . 2 2 4 4 LEU H H 1 8.167 0.001 . 1 . . . . 4 L HN . 15453 1 243 . 2 2 4 4 LEU HA H 1 4.042 0.004 . 1 . . . . 4 L HA . 15453 1 244 . 2 2 4 4 LEU HB2 H 1 1.361 0.004 . 1 . . . . 4 L HB2 . 15453 1 245 . 2 2 4 4 LEU HD11 H 1 0.677 0.004 . 1 . . . . 4 L QD1 . 15453 1 246 . 2 2 4 4 LEU HD12 H 1 0.677 0.004 . 1 . . . . 4 L QD1 . 15453 1 247 . 2 2 4 4 LEU HD13 H 1 0.677 0.004 . 1 . . . . 4 L QD1 . 15453 1 248 . 2 2 4 4 LEU HD21 H 1 0.616 0.001 . 1 . . . . 4 L QD2 . 15453 1 249 . 2 2 4 4 LEU HD22 H 1 0.616 0.001 . 1 . . . . 4 L QD2 . 15453 1 250 . 2 2 4 4 LEU HD23 H 1 0.616 0.001 . 1 . . . . 4 L QD2 . 15453 1 251 . 2 2 4 4 LEU HG H 1 1.299 0.002 . 1 . . . . 4 L HG . 15453 1 252 . 2 2 5 5 ILE H H 1 7.998 0.001 . 1 . . . . 5 I HN . 15453 1 253 . 2 2 5 5 ILE HA H 1 4.207 0.001 . 1 . . . . 5 I HA . 15453 1 254 . 2 2 5 5 ILE HB H 1 1.577 0.010 . 1 . . . . 5 I HB . 15453 1 255 . 2 2 5 5 ILE HD11 H 1 0.601 0.003 . 1 . . . . 5 I QD1 . 15453 1 256 . 2 2 5 5 ILE HD12 H 1 0.601 0.003 . 1 . . . . 5 I QD1 . 15453 1 257 . 2 2 5 5 ILE HD13 H 1 0.601 0.003 . 1 . . . . 5 I QD1 . 15453 1 258 . 2 2 5 5 ILE HG12 H 1 1.230 0.003 . 1 . . . . 5 I HG12 . 15453 1 259 . 2 2 5 5 ILE HG13 H 1 0.909 0.005 . 1 . . . . 5 I HG13 . 15453 1 260 . 2 2 5 5 ILE HG21 H 1 0.657 0.002 . 1 . . . . 5 I QG2 . 15453 1 261 . 2 2 5 5 ILE HG22 H 1 0.657 0.002 . 1 . . . . 5 I QG2 . 15453 1 262 . 2 2 5 5 ILE HG23 H 1 0.657 0.002 . 1 . . . . 5 I QG2 . 15453 1 263 . 2 2 6 6 PRO HA H 1 4.352 0.001 . 1 . . . . 6 P HA . 15453 1 264 . 2 2 6 6 PRO HB2 H 1 1.635 0.001 . 2 . . . . 6 P HB2 . 15453 1 265 . 2 2 6 6 PRO HD2 H 1 3.574 0.006 . 1 . . . . 6 P HD2 . 15453 1 266 . 2 2 6 6 PRO HD3 H 1 3.327 0.010 . 1 . . . . 6 P HD3 . 15453 1 267 . 2 2 6 6 PRO HG2 H 1 1.985 0.001 . 1 . . . . 6 P HG2 . 15453 1 268 . 2 2 7 7 PRO HA H 1 4.448 0.001 . 1 . . . . 7 P HA . 15453 1 269 . 2 2 7 7 PRO HB2 H 1 2.058 0.001 . 2 . . . . 7 P HB2 . 15453 1 270 . 2 2 7 7 PRO HD2 H 1 3.538 0.008 . 1 . . . . 7 P HD2 . 15453 1 271 . 2 2 7 7 PRO HD3 H 1 3.364 0.001 . 1 . . . . 7 P HD3 . 15453 1 272 . 2 2 8 8 PRO HB2 H 1 2.031 0.001 . 1 . . . . 8 P HB2 . 15453 1 273 . 2 2 8 8 PRO HD2 H 1 3.571 0.001 . 1 . . . . 8 P HD2 . 15453 1 274 . 2 2 8 8 PRO HD3 H 1 3.323 0.001 . 1 . . . . 8 P HD3 . 15453 1 275 . 2 2 8 8 PRO HG2 H 1 1.748 0.001 . 1 . . . . 8 P HG2 . 15453 1 276 . 2 2 8 8 PRO HG3 H 1 1.688 0.008 . 1 . . . . 8 P HG3 . 15453 1 277 . 2 2 9 9 PRO HA H 1 4.308 0.026 . 1 . . . . 9 P HA . 15453 1 278 . 2 2 9 9 PRO HB2 H 1 2.037 0.001 . 2 . . . . 9 P HB2 . 15453 1 279 . 2 2 9 9 PRO HD2 H 1 3.454 0.001 . 1 . . . . 9 P HD2 . 15453 1 280 . 2 2 9 9 PRO HD3 H 1 3.457 0.001 . 1 . . . . 9 P HD3 . 15453 1 281 . 2 2 9 9 PRO HG2 H 1 1.630 0.001 . 2 . . . . 9 P HG2 . 15453 1 stop_ save_