################################### # 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 50980 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AMTC31-6 _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 2 '2D 1H-1H TOCSY' . . . 50980 1 3 '2D DQF-COSY' . . . 50980 1 4 '2D 1H-1H NOESY' . . . 50980 1 5 '2D 1H-13C HSQC' . . . 50980 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 $software_1 . . 50980 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 LYS HA H 1 3.9647 0.0000 . 1 . . . . . 1 LYS HA . 50980 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.8688 0.0000 . 2 . . . . . 1 LYS HB2 . 50980 1 3 . 1 . 1 1 1 LYS HG2 H 1 1.4340 0.0000 . 2 . . . . . 1 LYS HG2 . 50980 1 4 . 1 . 1 1 1 LYS HD2 H 1 1.6968 0.0000 . 2 . . . . . 1 LYS HD2 . 50980 1 5 . 1 . 1 1 1 LYS HE2 H 1 2.9982 0.0000 . 2 . . . . . 1 LYS HE2 . 50980 1 6 . 1 . 1 1 1 LYS CA C 13 55.7147 0.0000 . 1 . . . . . 1 LYS CA . 50980 1 7 . 1 . 1 1 1 LYS CB C 13 33.4771 0.0000 . 1 . . . . . 1 LYS CB . 50980 1 8 . 1 . 1 1 1 LYS CG C 13 24.2771 0.0000 . 1 . . . . . 1 LYS CG . 50980 1 9 . 1 . 1 1 1 LYS CD C 13 29.2541 0.0000 . 1 . . . . . 1 LYS CD . 50980 1 10 . 1 . 1 1 1 LYS CE C 13 42.0867 0.0000 . 1 . . . . . 1 LYS CE . 50980 1 11 . 1 . 1 2 2 ARG HA H 1 4.3915 0.0000 . 1 . . . . . 2 ARG HA . 50980 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.7652 0.0000 . 2 . . . . . 2 ARG HB2 . 50980 1 13 . 1 . 1 2 2 ARG HG2 H 1 1.6364 0.0000 . 2 . . . . . 2 ARG HG2 . 50980 1 14 . 1 . 1 2 2 ARG HG3 H 1 1.5655 0.0000 . 2 . . . . . 2 ARG HG3 . 50980 1 15 . 1 . 1 2 2 ARG HD2 H 1 3.1869 0.0000 . 2 . . . . . 2 ARG HD2 . 50980 1 16 . 1 . 1 2 2 ARG HE H 1 7.1818 0.0000 . 1 . . . . . 2 ARG HE . 50980 1 17 . 1 . 1 2 2 ARG CA C 13 56.3412 0.0000 . 1 . . . . . 2 ARG CA . 50980 1 18 . 1 . 1 2 2 ARG CB C 13 30.9164 0.0000 . 1 . . . . . 2 ARG CB . 50980 1 19 . 1 . 1 2 2 ARG CG C 13 27.1402 0.0000 . 1 . . . . . 2 ARG CG . 50980 1 20 . 1 . 1 2 2 ARG CD C 13 43.4277 0.0000 . 1 . . . . . 2 ARG CD . 50980 1 21 . 1 . 1 3 3 ILE H H 1 8.4957 0.0000 . 1 . . . . . 3 ILE H . 50980 1 22 . 1 . 1 3 3 ILE HA H 1 4.1911 0.0000 . 1 . . . . . 3 ILE HA . 50980 1 23 . 1 . 1 3 3 ILE HB H 1 1.8316 0.0000 . 1 . . . . . 3 ILE HB . 50980 1 24 . 1 . 1 3 3 ILE HG12 H 1 1.4910 0.0000 . 2 . . . . . 3 ILE HG12 . 50980 1 25 . 1 . 1 3 3 ILE HG13 H 1 1.1965 0.0000 . 2 . . . . . 3 ILE HG13 . 50980 1 26 . 1 . 1 3 3 ILE HG21 H 1 0.8816 0.0000 . 1 . . . . . 3 ILE HG21 . 50980 1 27 . 1 . 1 3 3 ILE HG22 H 1 0.8816 0.0000 . 1 . . . . . 3 ILE HG21 . 50980 1 28 . 1 . 1 3 3 ILE HG23 H 1 0.8816 0.0000 . 1 . . . . . 3 ILE HG21 . 50980 1 29 . 1 . 1 3 3 ILE HD11 H 1 0.8498 0.0000 . 1 . . . . . 3 ILE HD11 . 50980 1 30 . 1 . 1 3 3 ILE HD12 H 1 0.8498 0.0000 . 1 . . . . . 3 ILE HD11 . 50980 1 31 . 1 . 1 3 3 ILE HD13 H 1 0.8498 0.0000 . 1 . . . . . 3 ILE HD11 . 50980 1 32 . 1 . 1 3 3 ILE CA C 13 60.5744 0.0000 . 1 . . . . . 3 ILE CA . 50980 1 33 . 1 . 1 3 3 ILE CB C 13 38.7803 0.0000 . 1 . . . . . 3 ILE CB . 50980 1 34 . 1 . 1 3 3 ILE CG1 C 13 27.3843 0.0000 . 1 . . . . . 3 ILE CG1 . 50980 1 35 . 1 . 1 3 3 ILE CG2 C 13 17.5555 0.0000 . 1 . . . . . 3 ILE CG2 . 50980 1 36 . 1 . 1 3 3 ILE CD1 C 13 12.6605 0.0000 . 1 . . . . . 3 ILE CD1 . 50980 1 37 . 1 . 1 4 4 VAL H H 1 8.3351 0.0000 . 1 . . . . . 4 VAL H . 50980 1 38 . 1 . 1 4 4 VAL HA H 1 4.0813 0.0000 . 1 . . . . . 4 VAL HA . 50980 1 39 . 1 . 1 4 4 VAL HB H 1 2.0469 0.0000 . 1 . . . . . 4 VAL HB . 50980 1 40 . 1 . 1 4 4 VAL HG11 H 1 0.9385 0.0000 . 2 . . . . . 4 VAL HG11 . 50980 1 41 . 1 . 1 4 4 VAL HG12 H 1 0.9385 0.0000 . 2 . . . . . 4 VAL HG11 . 50980 1 42 . 1 . 1 4 4 VAL HG13 H 1 0.9385 0.0000 . 2 . . . . . 4 VAL HG11 . 50980 1 43 . 1 . 1 4 4 VAL HG21 H 1 0.9181 0.0000 . 2 . . . . . 4 VAL HG21 . 50980 1 44 . 1 . 1 4 4 VAL HG22 H 1 0.9181 0.0000 . 2 . . . . . 4 VAL HG21 . 50980 1 45 . 1 . 1 4 4 VAL HG23 H 1 0.9181 0.0000 . 2 . . . . . 4 VAL HG21 . 50980 1 46 . 1 . 1 4 4 VAL CA C 13 62.4251 0.0000 . 1 . . . . . 4 VAL CA . 50980 1 47 . 1 . 1 4 4 VAL CB C 13 32.6887 0.0000 . 1 . . . . . 4 VAL CB . 50980 1 48 . 1 . 1 4 4 VAL CG1 C 13 20.5331 0.0000 . 2 . . . . . 4 VAL CG1 . 50980 1 49 . 1 . 1 4 4 VAL CG2 C 13 21.1386 0.0000 . 2 . . . . . 4 VAL CG2 . 50980 1 50 . 1 . 1 5 5 GLN H H 1 8.5734 0.0000 . 1 . . . . . 5 GLN H . 50980 1 51 . 1 . 1 5 5 GLN HA H 1 4.2649 0.0000 . 1 . . . . . 5 GLN HA . 50980 1 52 . 1 . 1 5 5 GLN HB2 H 1 2.0538 0.0000 . 2 . . . . . 5 GLN HB2 . 50980 1 53 . 1 . 1 5 5 GLN HB3 H 1 2.0179 0.0000 . 2 . . . . . 5 GLN HB3 . 50980 1 54 . 1 . 1 5 5 GLN HG2 H 1 2.3670 0.0000 . 2 . . . . . 5 GLN HG2 . 50980 1 55 . 1 . 1 5 5 GLN HE21 H 1 7.6099 0.0000 . 2 . . . . . 5 GLN HE21 . 50980 1 56 . 1 . 1 5 5 GLN HE22 H 1 6.9106 0.0000 . 2 . . . . . 5 GLN HE22 . 50980 1 57 . 1 . 1 5 5 GLN CA C 13 56.3201 0.0000 . 1 . . . . . 5 GLN CA . 50980 1 58 . 1 . 1 5 5 GLN CB C 13 29.4485 0.0000 . 1 . . . . . 5 GLN CB . 50980 1 59 . 1 . 1 5 5 GLN CG C 13 33.6977 0.0000 . 1 . . . . . 5 GLN CG . 50980 1 60 . 1 . 1 6 6 ARG H H 1 8.5316 0.0000 . 1 . . . . . 6 ARG H . 50980 1 61 . 1 . 1 6 6 ARG HA H 1 4.3510 0.0000 . 1 . . . . . 6 ARG HA . 50980 1 62 . 1 . 1 6 6 ARG HB2 H 1 1.8305 0.0000 . 2 . . . . . 6 ARG HB2 . 50980 1 63 . 1 . 1 6 6 ARG HG2 H 1 1.6290 0.0000 . 2 . . . . . 6 ARG HG2 . 50980 1 64 . 1 . 1 6 6 ARG HD2 H 1 3.1363 0.0000 . 2 . . . . . 6 ARG HD2 . 50980 1 65 . 1 . 1 6 6 ARG HE H 1 7.2238 0.0000 . 1 . . . . . 6 ARG HE . 50980 1 66 . 1 . 1 6 6 ARG CA C 13 56.7212 0.0000 . 1 . . . . . 6 ARG CA . 50980 1 67 . 1 . 1 6 6 ARG CB C 13 30.7067 0.0000 . 1 . . . . . 6 ARG CB . 50980 1 68 . 1 . 1 6 6 ARG CG C 13 26.9889 0.0000 . 1 . . . . . 6 ARG CG . 50980 1 69 . 1 . 1 6 6 ARG CD C 13 43.2557 0.0000 . 1 . . . . . 6 ARG CD . 50980 1 70 . 1 . 1 7 7 ILE H H 1 8.1342 0.0000 . 1 . . . . . 7 ILE H . 50980 1 71 . 1 . 1 7 7 ILE HA H 1 4.1413 0.0000 . 1 . . . . . 7 ILE HA . 50980 1 72 . 1 . 1 7 7 ILE HB H 1 1.9692 0.0000 . 1 . . . . . 7 ILE HB . 50980 1 73 . 1 . 1 7 7 ILE HG12 H 1 1.5274 0.0000 . 2 . . . . . 7 ILE HG12 . 50980 1 74 . 1 . 1 7 7 ILE HG13 H 1 1.2733 0.0000 . 2 . . . . . 7 ILE HG13 . 50980 1 75 . 1 . 1 7 7 ILE HG21 H 1 0.9862 0.0000 . 1 . . . . . 7 ILE HG21 . 50980 1 76 . 1 . 1 7 7 ILE HG22 H 1 0.9862 0.0000 . 1 . . . . . 7 ILE HG21 . 50980 1 77 . 1 . 1 7 7 ILE HG23 H 1 0.9862 0.0000 . 1 . . . . . 7 ILE HG21 . 50980 1 78 . 1 . 1 7 7 ILE HD11 H 1 0.8900 0.0000 . 1 . . . . . 7 ILE HD11 . 50980 1 79 . 1 . 1 7 7 ILE HD12 H 1 0.8900 0.0000 . 1 . . . . . 7 ILE HD11 . 50980 1 80 . 1 . 1 7 7 ILE HD13 H 1 0.8900 0.0000 . 1 . . . . . 7 ILE HD11 . 50980 1 81 . 1 . 1 7 7 ILE CA C 13 62.1561 0.0000 . 1 . . . . . 7 ILE CA . 50980 1 82 . 1 . 1 7 7 ILE CB C 13 38.5624 0.0000 . 1 . . . . . 7 ILE CB . 50980 1 83 . 1 . 1 7 7 ILE CG1 C 13 27.8331 0.0000 . 1 . . . . . 7 ILE CG1 . 50980 1 84 . 1 . 1 7 7 ILE CG2 C 13 17.6628 0.0000 . 1 . . . . . 7 ILE CG2 . 50980 1 85 . 1 . 1 7 7 ILE CD1 C 13 12.8821 0.0000 . 1 . . . . . 7 ILE CD1 . 50980 1 86 . 1 . 1 8 8 LYS H H 1 8.3250 0.0000 . 1 . . . . . 8 LYS H . 50980 1 87 . 1 . 1 8 8 LYS HA H 1 4.1253 0.0000 . 1 . . . . . 8 LYS HA . 50980 1 88 . 1 . 1 8 8 LYS HB2 H 1 1.8489 0.0000 . 2 . . . . . 8 LYS HB2 . 50980 1 89 . 1 . 1 8 8 LYS HG2 H 1 1.5364 0.0000 . 2 . . . . . 8 LYS HG2 . 50980 1 90 . 1 . 1 8 8 LYS HG3 H 1 1.4227 0.0000 . 2 . . . . . 8 LYS HG3 . 50980 1 91 . 1 . 1 8 8 LYS HD2 H 1 1.7095 0.0000 . 2 . . . . . 8 LYS HD2 . 50980 1 92 . 1 . 1 8 8 LYS HE2 H 1 3.0061 0.0000 . 2 . . . . . 8 LYS HE2 . 50980 1 93 . 1 . 1 8 8 LYS CA C 13 58.3614 0.0000 . 1 . . . . . 8 LYS CA . 50980 1 94 . 1 . 1 8 8 LYS CB C 13 32.8388 0.0000 . 1 . . . . . 8 LYS CB . 50980 1 95 . 1 . 1 8 8 LYS CG C 13 25.3541 0.0000 . 1 . . . . . 8 LYS CG . 50980 1 96 . 1 . 1 8 8 LYS CD C 13 29.3479 0.0000 . 1 . . . . . 8 LYS CD . 50980 1 97 . 1 . 1 8 8 LYS CE C 13 42.0421 0.0000 . 1 . . . . . 8 LYS CE . 50980 1 98 . 1 . 1 9 9 ASP H H 1 8.3467 0.0000 . 1 . . . . . 9 ASP H . 50980 1 99 . 1 . 1 9 9 ASP HA H 1 4.5344 0.0000 . 1 . . . . . 9 ASP HA . 50980 1 100 . 1 . 1 9 9 ASP HB2 H 1 2.7377 0.0000 . 2 . . . . . 9 ASP HB2 . 50980 1 101 . 1 . 1 9 9 ASP CA C 13 56.3698 0.0000 . 1 . . . . . 9 ASP CA . 50980 1 102 . 1 . 1 9 9 ASP CB C 13 40.9465 0.0000 . 1 . . . . . 9 ASP CB . 50980 1 103 . 1 . 1 10 10 PHE H H 1 8.0339 0.0000 . 1 . . . . . 10 PHE H . 50980 1 104 . 1 . 1 10 10 PHE HA H 1 4.1939 0.0000 . 1 . . . . . 10 PHE HA . 50980 1 105 . 1 . 1 10 10 PHE HB2 H 1 3.3196 0.0000 . 2 . . . . . 10 PHE HB2 . 50980 1 106 . 1 . 1 10 10 PHE HB3 H 1 3.0910 0.0000 . 2 . . . . . 10 PHE HB3 . 50980 1 107 . 1 . 1 10 10 PHE HD1 H 1 7.1243 0.0000 . 3 . . . . . 10 PHE HD1 . 50980 1 108 . 1 . 1 10 10 PHE HE1 H 1 7.1641 0.0000 . 3 . . . . . 10 PHE HE1 . 50980 1 109 . 1 . 1 10 10 PHE HZ H 1 7.0417 0.0000 . 1 . . . . . 10 PHE HZ . 50980 1 110 . 1 . 1 10 10 PHE CA C 13 61.0303 0.0000 . 1 . . . . . 10 PHE CA . 50980 1 111 . 1 . 1 10 10 PHE CB C 13 39.2073 0.0000 . 1 . . . . . 10 PHE CB . 50980 1 112 . 1 . 1 10 10 PHE CD1 C 13 131.7425 0.0000 . 3 . . . . . 10 PHE CD1 . 50980 1 113 . 1 . 1 10 10 PHE CE1 C 13 131.4344 0.0000 . 3 . . . . . 10 PHE CE1 . 50980 1 114 . 1 . 1 10 10 PHE CZ C 13 130.0779 0.0000 . 1 . . . . . 10 PHE CZ . 50980 1 115 . 1 . 1 11 11 LEU H H 1 8.3746 0.0000 . 1 . . . . . 11 LEU H . 50980 1 116 . 1 . 1 11 11 LEU HA H 1 3.9431 0.0000 . 1 . . . . . 11 LEU HA . 50980 1 117 . 1 . 1 11 11 LEU HB2 H 1 1.8745 0.0000 . 2 . . . . . 11 LEU HB2 . 50980 1 118 . 1 . 1 11 11 LEU HB3 H 1 1.5712 0.0000 . 2 . . . . . 11 LEU HB3 . 50980 1 119 . 1 . 1 11 11 LEU HG H 1 1.8543 0.0000 . 1 . . . . . 11 LEU HG . 50980 1 120 . 1 . 1 11 11 LEU HD11 H 1 0.9728 0.0000 . 2 . . . . . 11 LEU HD11 . 50980 1 121 . 1 . 1 11 11 LEU HD12 H 1 0.9728 0.0000 . 2 . . . . . 11 LEU HD11 . 50980 1 122 . 1 . 1 11 11 LEU HD13 H 1 0.9728 0.0000 . 2 . . . . . 11 LEU HD11 . 50980 1 123 . 1 . 1 11 11 LEU HD21 H 1 0.9421 0.0000 . 2 . . . . . 11 LEU HD21 . 50980 1 124 . 1 . 1 11 11 LEU HD22 H 1 0.9421 0.0000 . 2 . . . . . 11 LEU HD21 . 50980 1 125 . 1 . 1 11 11 LEU HD23 H 1 0.9421 0.0000 . 2 . . . . . 11 LEU HD21 . 50980 1 126 . 1 . 1 11 11 LEU CA C 13 57.7574 0.0000 . 1 . . . . . 11 LEU CA . 50980 1 127 . 1 . 1 11 11 LEU CB C 13 41.5801 0.0000 . 1 . . . . . 11 LEU CB . 50980 1 128 . 1 . 1 11 11 LEU CG C 13 27.0985 0.0000 . 1 . . . . . 11 LEU CG . 50980 1 129 . 1 . 1 11 11 LEU CD1 C 13 25.6384 0.0000 . 2 . . . . . 11 LEU CD1 . 50980 1 130 . 1 . 1 11 11 LEU CD2 C 13 22.8357 0.0000 . 2 . . . . . 11 LEU CD2 . 50980 1 131 . 1 . 1 12 12 ARG H H 1 7.9196 0.0000 . 1 . . . . . 12 ARG H . 50980 1 132 . 1 . 1 12 12 ARG HA H 1 4.1720 0.0000 . 1 . . . . . 12 ARG HA . 50980 1 133 . 1 . 1 12 12 ARG HB2 H 1 1.9630 0.0000 . 2 . . . . . 12 ARG HB2 . 50980 1 134 . 1 . 1 12 12 ARG HG2 H 1 1.7669 0.0000 . 2 . . . . . 12 ARG HG2 . 50980 1 135 . 1 . 1 12 12 ARG HG3 H 1 1.6507 0.0000 . 2 . . . . . 12 ARG HG3 . 50980 1 136 . 1 . 1 12 12 ARG HD2 H 1 3.2586 0.0000 . 2 . . . . . 12 ARG HD2 . 50980 1 137 . 1 . 1 12 12 ARG HE H 1 7.3612 0.0000 . 1 . . . . . 12 ARG HE . 50980 1 138 . 1 . 1 12 12 ARG CA C 13 59.0203 0.0000 . 1 . . . . . 12 ARG CA . 50980 1 139 . 1 . 1 12 12 ARG CB C 13 30.0123 0.0000 . 1 . . . . . 12 ARG CB . 50980 1 140 . 1 . 1 12 12 ARG CG C 13 27.1053 0.0000 . 1 . . . . . 12 ARG CG . 50980 1 141 . 1 . 1 12 12 ARG CD C 13 43.3441 0.0000 . 1 . . . . . 12 ARG CD . 50980 1 142 . 1 . 1 13 13 LYS H H 1 8.0839 0.0000 . 1 . . . . . 13 LYS H . 50980 1 143 . 1 . 1 13 13 LYS HA H 1 4.1105 0.0000 . 1 . . . . . 13 LYS HA . 50980 1 144 . 1 . 1 13 13 LYS HB2 H 1 1.8426 0.0000 . 2 . . . . . 13 LYS HB2 . 50980 1 145 . 1 . 1 13 13 LYS HB3 H 1 1.7160 0.0000 . 2 . . . . . 13 LYS HB3 . 50980 1 146 . 1 . 1 13 13 LYS HG2 H 1 1.4354 0.0000 . 2 . . . . . 13 LYS HG2 . 50980 1 147 . 1 . 1 13 13 LYS HD2 H 1 1.6385 0.0000 . 2 . . . . . 13 LYS HD2 . 50980 1 148 . 1 . 1 13 13 LYS HE2 H 1 2.9716 0.0000 . 2 . . . . . 13 LYS HE2 . 50980 1 149 . 1 . 1 13 13 LYS CA C 13 59.1549 0.0000 . 1 . . . . . 13 LYS CA . 50980 1 150 . 1 . 1 13 13 LYS CB C 13 32.4713 0.0000 . 1 . . . . . 13 LYS CB . 50980 1 151 . 1 . 1 13 13 LYS CG C 13 24.3946 0.0000 . 1 . . . . . 13 LYS CG . 50980 1 152 . 1 . 1 13 13 LYS CD C 13 29.2984 0.0000 . 1 . . . . . 13 LYS CD . 50980 1 153 . 1 . 1 13 13 LYS CE C 13 42.2060 0.0000 . 1 . . . . . 13 LYS CE . 50980 1 154 . 1 . 1 14 14 TYR H H 1 9.0240 0.0000 . 1 . . . . . 14 TYR H . 50980 1 155 . 1 . 1 14 14 TYR HA H 1 3.9141 0.0000 . 1 . . . . . 14 TYR HA . 50980 1 156 . 1 . 1 14 14 TYR HB2 H 1 2.8326 0.0000 . 2 . . . . . 14 TYR HB2 . 50980 1 157 . 1 . 1 14 14 TYR HB3 H 1 2.4081 0.0000 . 2 . . . . . 14 TYR HB3 . 50980 1 158 . 1 . 1 14 14 TYR HD1 H 1 6.9623 0.0000 . 3 . . . . . 14 TYR HD1 . 50980 1 159 . 1 . 1 14 14 TYR HE1 H 1 6.8656 0.0000 . 3 . . . . . 14 TYR HE1 . 50980 1 160 . 1 . 1 14 14 TYR CA C 13 62.7326 0.0000 . 1 . . . . . 14 TYR CA . 50980 1 161 . 1 . 1 14 14 TYR CB C 13 38.3278 0.0000 . 1 . . . . . 14 TYR CB . 50980 1 162 . 1 . 1 14 14 TYR CD1 C 13 132.8345 0.0000 . 3 . . . . . 14 TYR CD1 . 50980 1 163 . 1 . 1 14 14 TYR CE1 C 13 118.4371 0.0000 . 3 . . . . . 14 TYR CE1 . 50980 1 164 . 1 . 1 15 15 ALA H H 1 8.2004 0.0000 . 1 . . . . . 15 ALA H . 50980 1 165 . 1 . 1 15 15 ALA HA H 1 4.1266 0.0000 . 1 . . . . . 15 ALA HA . 50980 1 166 . 1 . 1 15 15 ALA HB1 H 1 1.5655 0.0000 . 1 . . . . . 15 ALA HB1 . 50980 1 167 . 1 . 1 15 15 ALA HB2 H 1 1.5655 0.0000 . 1 . . . . . 15 ALA HB1 . 50980 1 168 . 1 . 1 15 15 ALA HB3 H 1 1.5655 0.0000 . 1 . . . . . 15 ALA HB1 . 50980 1 169 . 1 . 1 15 15 ALA CA C 13 55.3771 0.0000 . 1 . . . . . 15 ALA CA . 50980 1 170 . 1 . 1 15 15 ALA CB C 13 17.9505 0.0000 . 1 . . . . . 15 ALA CB . 50980 1 171 . 1 . 1 16 16 GLN H H 1 7.9886 0.0000 . 1 . . . . . 16 GLN H . 50980 1 172 . 1 . 1 16 16 GLN HA H 1 4.0068 0.0000 . 1 . . . . . 16 GLN HA . 50980 1 173 . 1 . 1 16 16 GLN HB2 H 1 2.2083 0.0000 . 2 . . . . . 16 GLN HB2 . 50980 1 174 . 1 . 1 16 16 GLN HB3 H 1 2.1150 0.0000 . 2 . . . . . 16 GLN HB3 . 50980 1 175 . 1 . 1 16 16 GLN HG2 H 1 2.4168 0.0000 . 2 . . . . . 16 GLN HG2 . 50980 1 176 . 1 . 1 16 16 GLN HG3 H 1 2.3811 0.0000 . 2 . . . . . 16 GLN HG3 . 50980 1 177 . 1 . 1 16 16 GLN HE21 H 1 7.7637 0.0000 . 2 . . . . . 16 GLN HE21 . 50980 1 178 . 1 . 1 16 16 GLN HE22 H 1 6.9092 0.0000 . 2 . . . . . 16 GLN HE22 . 50980 1 179 . 1 . 1 16 16 GLN CA C 13 58.1654 0.0000 . 1 . . . . . 16 GLN CA . 50980 1 180 . 1 . 1 16 16 GLN CB C 13 28.5280 0.0000 . 1 . . . . . 16 GLN CB . 50980 1 181 . 1 . 1 16 16 GLN CG C 13 33.7084 0.0000 . 1 . . . . . 16 GLN CG . 50980 1 182 . 1 . 1 17 17 TRP H H 1 7.9497 0.0000 . 1 . . . . . 17 TRP H . 50980 1 183 . 1 . 1 17 17 TRP HA H 1 4.2549 0.0000 . 1 . . . . . 17 TRP HA . 50980 1 184 . 1 . 1 17 17 TRP HB2 H 1 3.1250 0.0000 . 1 . . . . . 17 TRP HB2 . 50980 1 185 . 1 . 1 17 17 TRP HB3 H 1 3.4527 0.0000 . 1 . . . . . 17 TRP HB3 . 50980 1 186 . 1 . 1 17 17 TRP HD1 H 1 7.0032 0.0000 . 1 . . . . . 17 TRP HD1 . 50980 1 187 . 1 . 1 17 17 TRP HE1 H 1 9.7144 0.0000 . 1 . . . . . 17 TRP HE1 . 50980 1 188 . 1 . 1 17 17 TRP HE3 H 1 6.9868 0.0000 . 1 . . . . . 17 TRP HE3 . 50980 1 189 . 1 . 1 17 17 TRP HZ2 H 1 7.2159 0.0000 . 1 . . . . . 17 TRP HZ2 . 50980 1 190 . 1 . 1 17 17 TRP HZ3 H 1 7.1090 0.0000 . 1 . . . . . 17 TRP HZ3 . 50980 1 191 . 1 . 1 17 17 TRP HH2 H 1 7.2172 0.0000 . 1 . . . . . 17 TRP HH2 . 50980 1 192 . 1 . 1 17 17 TRP CA C 13 61.9624 0.0000 . 1 . . . . . 17 TRP CA . 50980 1 193 . 1 . 1 17 17 TRP CB C 13 27.6193 0.0000 . 1 . . . . . 17 TRP CB . 50980 1 194 . 1 . 1 17 17 TRP CD1 C 13 127.5461 0.0000 . 1 . . . . . 17 TRP CD1 . 50980 1 195 . 1 . 1 17 17 TRP CE3 C 13 120.4762 0.0000 . 1 . . . . . 17 TRP CE3 . 50980 1 196 . 1 . 1 17 17 TRP CZ2 C 13 114.2717 0.0000 . 1 . . . . . 17 TRP CZ2 . 50980 1 197 . 1 . 1 17 17 TRP CZ3 C 13 122.8539 0.0000 . 1 . . . . . 17 TRP CZ3 . 50980 1 198 . 1 . 1 17 17 TRP CH2 C 13 123.8507 0.0000 . 1 . . . . . 17 TRP CH2 . 50980 1 199 . 1 . 1 18 18 LEU H H 1 8.3431 0.0000 . 1 . . . . . 18 LEU H . 50980 1 200 . 1 . 1 18 18 LEU HA H 1 3.4024 0.0000 . 1 . . . . . 18 LEU HA . 50980 1 201 . 1 . 1 18 18 LEU HB2 H 1 1.8357 0.0000 . 1 . . . . . 18 LEU HB2 . 50980 1 202 . 1 . 1 18 18 LEU HB3 H 1 1.3800 0.0000 . 1 . . . . . 18 LEU HB3 . 50980 1 203 . 1 . 1 18 18 LEU HG H 1 1.6306 0.0000 . 1 . . . . . 18 LEU HG . 50980 1 204 . 1 . 1 18 18 LEU HD11 H 1 0.9677 0.0000 . 1 . . . . . 18 LEU HD11 . 50980 1 205 . 1 . 1 18 18 LEU HD12 H 1 0.9677 0.0000 . 1 . . . . . 18 LEU HD11 . 50980 1 206 . 1 . 1 18 18 LEU HD13 H 1 0.9677 0.0000 . 1 . . . . . 18 LEU HD11 . 50980 1 207 . 1 . 1 18 18 LEU HD21 H 1 0.8473 0.0000 . 1 . . . . . 18 LEU HD21 . 50980 1 208 . 1 . 1 18 18 LEU HD22 H 1 0.8473 0.0000 . 1 . . . . . 18 LEU HD21 . 50980 1 209 . 1 . 1 18 18 LEU HD23 H 1 0.8473 0.0000 . 1 . . . . . 18 LEU HD21 . 50980 1 210 . 1 . 1 18 18 LEU CA C 13 57.7392 0.0000 . 1 . . . . . 18 LEU CA . 50980 1 211 . 1 . 1 18 18 LEU CB C 13 42.0224 0.0000 . 1 . . . . . 18 LEU CB . 50980 1 212 . 1 . 1 18 18 LEU CG C 13 25.2843 0.0000 . 1 . . . . . 18 LEU CG . 50980 1 213 . 1 . 1 18 18 LEU CD1 C 13 25.6407 0.0000 . 1 . . . . . 18 LEU CD1 . 50980 1 214 . 1 . 1 18 18 LEU CD2 C 13 23.1484 0.0000 . 1 . . . . . 18 LEU CD2 . 50980 1 215 . 1 . 1 19 19 ALA H H 1 8.1584 0.0000 . 1 . . . . . 19 ALA H . 50980 1 216 . 1 . 1 19 19 ALA HA H 1 4.0423 0.0000 . 1 . . . . . 19 ALA HA . 50980 1 217 . 1 . 1 19 19 ALA HB1 H 1 1.4708 0.0000 . 1 . . . . . 19 ALA HB1 . 50980 1 218 . 1 . 1 19 19 ALA HB2 H 1 1.4708 0.0000 . 1 . . . . . 19 ALA HB1 . 50980 1 219 . 1 . 1 19 19 ALA HB3 H 1 1.4708 0.0000 . 1 . . . . . 19 ALA HB1 . 50980 1 220 . 1 . 1 19 19 ALA CA C 13 54.8314 0.0000 . 1 . . . . . 19 ALA CA . 50980 1 221 . 1 . 1 19 19 ALA CB C 13 17.6864 0.0000 . 1 . . . . . 19 ALA CB . 50980 1 222 . 1 . 1 20 20 ASP H H 1 7.8451 0.0000 . 1 . . . . . 20 ASP H . 50980 1 223 . 1 . 1 20 20 ASP HA H 1 4.5618 0.0000 . 1 . . . . . 20 ASP HA . 50980 1 224 . 1 . 1 20 20 ASP HB2 H 1 2.6996 0.0000 . 1 . . . . . 20 ASP HB2 . 50980 1 225 . 1 . 1 20 20 ASP HB3 H 1 2.8752 0.0000 . 1 . . . . . 20 ASP HB3 . 50980 1 226 . 1 . 1 20 20 ASP CB C 13 41.0054 0.0000 . 1 . . . . . 20 ASP CB . 50980 1 227 . 1 . 1 21 21 GLY H H 1 7.5641 0.0000 . 1 . . . . . 21 GLY H . 50980 1 228 . 1 . 1 21 21 GLY HA2 H 1 3.4933 0.0000 . 1 . . . . . 21 GLY HA2 . 50980 1 229 . 1 . 1 21 21 GLY HA3 H 1 4.1622 0.0000 . 1 . . . . . 21 GLY HA3 . 50980 1 230 . 1 . 1 21 21 GLY CA C 13 44.1547 0.0000 . 1 . . . . . 21 GLY CA . 50980 1 231 . 1 . 1 22 22 GLY H H 1 8.3561 0.0000 . 1 . . . . . 22 GLY H . 50980 1 232 . 1 . 1 22 22 GLY HA2 H 1 0.9627 0.0000 . 1 . . . . . 22 GLY HA2 . 50980 1 233 . 1 . 1 22 22 GLY HA3 H 1 3.1405 0.0000 . 1 . . . . . 22 GLY HA3 . 50980 1 234 . 1 . 1 22 22 GLY CA C 13 43.3820 0.0000 . 1 . . . . . 22 GLY CA . 50980 1 235 . 1 . 1 23 23 PRO HA H 1 4.6080 0.0000 . 1 . . . . . 23 PRO HA . 50980 1 236 . 1 . 1 23 23 PRO HB2 H 1 2.0721 0.0000 . 1 . . . . . 23 PRO HB2 . 50980 1 237 . 1 . 1 23 23 PRO HB3 H 1 2.5220 0.0000 . 1 . . . . . 23 PRO HB3 . 50980 1 238 . 1 . 1 23 23 PRO HG2 H 1 2.1591 0.0000 . 2 . . . . . 23 PRO HG2 . 50980 1 239 . 1 . 1 23 23 PRO HD2 H 1 3.8106 0.0000 . 1 . . . . . 23 PRO HD2 . 50980 1 240 . 1 . 1 23 23 PRO HD3 H 1 3.4052 0.0000 . 1 . . . . . 23 PRO HD3 . 50980 1 241 . 1 . 1 23 23 PRO CB C 13 32.0286 0.0000 . 1 . . . . . 23 PRO CB . 50980 1 242 . 1 . 1 23 23 PRO CG C 13 27.3864 0.0000 . 1 . . . . . 23 PRO CG . 50980 1 243 . 1 . 1 23 23 PRO CD C 13 50.9469 0.0000 . 1 . . . . . 23 PRO CD . 50980 1 244 . 1 . 1 24 24 SER H H 1 7.7355 0.0000 . 1 . . . . . 24 SER H . 50980 1 245 . 1 . 1 24 24 SER HA H 1 4.4761 0.0000 . 1 . . . . . 24 SER HA . 50980 1 246 . 1 . 1 24 24 SER HB2 H 1 3.9245 0.0000 . 2 . . . . . 24 SER HB2 . 50980 1 247 . 1 . 1 24 24 SER CA C 13 59.5356 0.0000 . 1 . . . . . 24 SER CA . 50980 1 248 . 1 . 1 24 24 SER CB C 13 63.0895 0.0000 . 1 . . . . . 24 SER CB . 50980 1 249 . 1 . 1 25 25 SER H H 1 8.1540 0.0000 . 1 . . . . . 25 SER H . 50980 1 250 . 1 . 1 25 25 SER HA H 1 4.1840 0.0000 . 1 . . . . . 25 SER HA . 50980 1 251 . 1 . 1 25 25 SER HB2 H 1 3.8672 0.0000 . 2 . . . . . 25 SER HB2 . 50980 1 252 . 1 . 1 25 25 SER HB3 H 1 3.5220 0.0000 . 2 . . . . . 25 SER HB3 . 50980 1 253 . 1 . 1 25 25 SER CA C 13 59.6484 0.0000 . 1 . . . . . 25 SER CA . 50980 1 254 . 1 . 1 25 25 SER CB C 13 64.9996 0.0000 . 1 . . . . . 25 SER CB . 50980 1 255 . 1 . 1 26 26 GLY H H 1 7.9344 0.0000 . 1 . . . . . 26 GLY H . 50980 1 256 . 1 . 1 26 26 GLY HA2 H 1 3.8204 0.0000 . 1 . . . . . 26 GLY HA2 . 50980 1 257 . 1 . 1 26 26 GLY HA3 H 1 4.2664 0.0000 . 1 . . . . . 26 GLY HA3 . 50980 1 258 . 1 . 1 26 26 GLY CA C 13 45.5040 0.0000 . 1 . . . . . 26 GLY CA . 50980 1 259 . 1 . 1 27 27 ARG H H 1 8.1207 0.0000 . 1 . . . . . 27 ARG H . 50980 1 260 . 1 . 1 27 27 ARG HA H 1 5.0064 0.0000 . 1 . . . . . 27 ARG HA . 50980 1 261 . 1 . 1 27 27 ARG HB2 H 1 1.8608 0.0000 . 2 . . . . . 27 ARG HB2 . 50980 1 262 . 1 . 1 27 27 ARG HG2 H 1 1.7925 0.0000 . 2 . . . . . 27 ARG HG2 . 50980 1 263 . 1 . 1 27 27 ARG HG3 H 1 1.6697 0.0000 . 2 . . . . . 27 ARG HG3 . 50980 1 264 . 1 . 1 27 27 ARG HD2 H 1 3.3103 0.0000 . 2 . . . . . 27 ARG HD2 . 50980 1 265 . 1 . 1 27 27 ARG HD3 H 1 3.2254 0.0000 . 2 . . . . . 27 ARG HD3 . 50980 1 266 . 1 . 1 27 27 ARG HE H 1 7.4908 0.0000 . 1 . . . . . 27 ARG HE . 50980 1 267 . 1 . 1 27 27 ARG CB C 13 31.0078 0.0000 . 1 . . . . . 27 ARG CB . 50980 1 268 . 1 . 1 27 27 ARG CG C 13 27.0427 0.0000 . 1 . . . . . 27 ARG CG . 50980 1 269 . 1 . 1 27 27 ARG CD C 13 45.9707 0.0000 . 1 . . . . . 27 ARG CD . 50980 1 270 . 1 . 1 28 28 PRO HA H 1 4.7625 0.0000 . 1 . . . . . 28 PRO HA . 50980 1 271 . 1 . 1 28 28 PRO HB2 H 1 1.8225 0.0000 . 1 . . . . . 28 PRO HB2 . 50980 1 272 . 1 . 1 28 28 PRO HB3 H 1 2.3499 0.0000 . 1 . . . . . 28 PRO HB3 . 50980 1 273 . 1 . 1 28 28 PRO HG2 H 1 2.0218 0.0000 . 2 . . . . . 28 PRO HG2 . 50980 1 274 . 1 . 1 28 28 PRO HD2 H 1 3.6777 0.0000 . 1 . . . . . 28 PRO HD2 . 50980 1 275 . 1 . 1 28 28 PRO HD3 H 1 3.8884 0.0000 . 1 . . . . . 28 PRO HD3 . 50980 1 276 . 1 . 1 28 28 PRO CB C 13 30.6283 0.0000 . 1 . . . . . 28 PRO CB . 50980 1 277 . 1 . 1 28 28 PRO CG C 13 27.1777 0.0000 . 1 . . . . . 28 PRO CG . 50980 1 278 . 1 . 1 28 28 PRO CD C 13 50.6027 0.0000 . 1 . . . . . 28 PRO CD . 50980 1 279 . 1 . 1 29 29 PRO HA H 1 2.6044 0.0000 . 1 . . . . . 29 PRO HA . 50980 1 280 . 1 . 1 29 29 PRO HB2 H 1 1.3390 0.0000 . 1 . . . . . 29 PRO HB2 . 50980 1 281 . 1 . 1 29 29 PRO HB3 H 1 0.3518 0.0000 . 1 . . . . . 29 PRO HB3 . 50980 1 282 . 1 . 1 29 29 PRO HG2 H 1 1.6993 0.0000 . 2 . . . . . 29 PRO HG2 . 50980 1 283 . 1 . 1 29 29 PRO HD2 H 1 3.5420 0.0000 . 2 . . . . . 29 PRO HD2 . 50980 1 284 . 1 . 1 29 29 PRO CA C 13 60.2579 0.0000 . 1 . . . . . 29 PRO CA . 50980 1 285 . 1 . 1 29 29 PRO CB C 13 29.2092 0.0000 . 1 . . . . . 29 PRO CB . 50980 1 286 . 1 . 1 29 29 PRO CG C 13 26.7383 0.0000 . 1 . . . . . 29 PRO CG . 50980 1 287 . 1 . 1 29 29 PRO CD C 13 49.7549 0.0000 . 1 . . . . . 29 PRO CD . 50980 1 288 . 1 . 1 30 30 PRO HA H 1 4.3251 0.0000 . 1 . . . . . 30 PRO HA . 50980 1 289 . 1 . 1 30 30 PRO HB2 H 1 1.8981 0.0000 . 1 . . . . . 30 PRO HB2 . 50980 1 290 . 1 . 1 30 30 PRO HB3 H 1 2.2033 0.0000 . 1 . . . . . 30 PRO HB3 . 50980 1 291 . 1 . 1 30 30 PRO HG2 H 1 1.7415 0.0000 . 2 . . . . . 30 PRO HG2 . 50980 1 292 . 1 . 1 30 30 PRO HG3 H 1 1.6636 0.0000 . 2 . . . . . 30 PRO HG3 . 50980 1 293 . 1 . 1 30 30 PRO HD2 H 1 2.9054 0.0000 . 1 . . . . . 30 PRO HD2 . 50980 1 294 . 1 . 1 30 30 PRO HD3 H 1 3.1016 0.0000 . 1 . . . . . 30 PRO HD3 . 50980 1 295 . 1 . 1 30 30 PRO CA C 13 62.4871 0.0000 . 1 . . . . . 30 PRO CA . 50980 1 296 . 1 . 1 30 30 PRO CB C 13 31.8568 0.0000 . 1 . . . . . 30 PRO CB . 50980 1 297 . 1 . 1 30 30 PRO CG C 13 26.9707 0.0000 . 1 . . . . . 30 PRO CG . 50980 1 298 . 1 . 1 30 30 PRO CD C 13 49.5190 0.0000 . 1 . . . . . 30 PRO CD . 50980 1 299 . 1 . 1 31 31 LYS H H 1 7.7189 0.0000 . 1 . . . . . 31 LYS H . 50980 1 300 . 1 . 1 31 31 LYS HA H 1 4.2231 0.0000 . 1 . . . . . 31 LYS HA . 50980 1 301 . 1 . 1 31 31 LYS HB2 H 1 1.7472 0.0000 . 2 . . . . . 31 LYS HB2 . 50980 1 302 . 1 . 1 31 31 LYS HB3 H 1 1.6355 0.0000 . 2 . . . . . 31 LYS HB3 . 50980 1 303 . 1 . 1 31 31 LYS HG2 H 1 1.3466 0.0000 . 2 . . . . . 31 LYS HG2 . 50980 1 304 . 1 . 1 31 31 LYS HD2 H 1 1.6230 0.0000 . 2 . . . . . 31 LYS HD2 . 50980 1 305 . 1 . 1 31 31 LYS HE2 H 1 2.9432 0.0000 . 2 . . . . . 31 LYS HE2 . 50980 1 306 . 1 . 1 31 31 LYS CA C 13 57.3842 0.0000 . 1 . . . . . 31 LYS CA . 50980 1 307 . 1 . 1 31 31 LYS CB C 13 34.6651 0.0000 . 1 . . . . . 31 LYS CB . 50980 1 308 . 1 . 1 31 31 LYS CG C 13 24.6880 0.0000 . 1 . . . . . 31 LYS CG . 50980 1 309 . 1 . 1 31 31 LYS CD C 13 29.3250 0.0000 . 1 . . . . . 31 LYS CD . 50980 1 310 . 1 . 1 31 31 LYS CE C 13 42.2209 0.0000 . 1 . . . . . 31 LYS CE . 50980 1 stop_ save_