################################### # 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 51505 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignment of MAX(1-21)' _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 '3D CBCA(CO)NH' . . . 51505 1 3 '3D CBCANH' . . . 51505 1 4 '3D HN(CA)CO' . . . 51505 1 5 '3D HNCO' . . . 51505 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51505 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 MET C C 13 179.2457498 0 . 1 . . . . . 1 MET C . 51505 1 2 . 1 . 1 1 1 MET CA C 13 54.70858044 0 . 1 . . . . . 1 MET CA . 51505 1 3 . 1 . 1 1 1 MET CB C 13 32.24848246 0 . 1 . . . . . 1 MET CB . 51505 1 4 . 1 . 1 2 2 SER H H 1 8.698754941 0.0007144612629 . 1 . . . . . 2 SER H . 51505 1 5 . 1 . 1 2 2 SER C C 13 173.7648625 0.0005139304791 . 1 . . . . . 2 SER C . 51505 1 6 . 1 . 1 2 2 SER CA C 13 57.72008535 0.004223264796 . 1 . . . . . 2 SER CA . 51505 1 7 . 1 . 1 2 2 SER CB C 13 63.62784862 0.004075768504 . 1 . . . . . 2 SER CB . 51505 1 8 . 1 . 1 2 2 SER N N 15 118.8255515 0.05591679627 . 1 . . . . . 2 SER N . 51505 1 9 . 1 . 1 3 3 ASP H H 1 8.417605235 0.000529136104 . 1 . . . . . 3 ASP H . 51505 1 10 . 1 . 1 3 3 ASP C C 13 175.7856955 0.006027726563 . 1 . . . . . 3 ASP C . 51505 1 11 . 1 . 1 3 3 ASP CA C 13 54.30715377 0.002458138146 . 1 . . . . . 3 ASP CA . 51505 1 12 . 1 . 1 3 3 ASP CB C 13 40.51421732 0.006184784905 . 1 . . . . . 3 ASP CB . 51505 1 13 . 1 . 1 3 3 ASP N N 15 122.0782359 0.05315235799 . 1 . . . . . 3 ASP N . 51505 1 14 . 1 . 1 4 4 ASN H H 1 8.162481797 0.0004933059587 . 1 . . . . . 4 ASN H . 51505 1 15 . 1 . 1 4 4 ASN C C 13 174.7158609 0.000360458615 . 1 . . . . . 4 ASN C . 51505 1 16 . 1 . 1 4 4 ASN CA C 13 52.91871704 0.01432787042 . 1 . . . . . 4 ASN CA . 51505 1 17 . 1 . 1 4 4 ASN CB C 13 38.65258578 0.00017546506 . 1 . . . . . 4 ASN CB . 51505 1 18 . 1 . 1 4 4 ASN N N 15 117.6217422 0.0566142573 . 1 . . . . . 4 ASN N . 51505 1 19 . 1 . 1 5 5 ASP H H 1 8.058093125 0.0003419027167 . 1 . . . . . 5 ASP H . 51505 1 20 . 1 . 1 5 5 ASP C C 13 175.6362836 0.0009081383395 . 1 . . . . . 5 ASP C . 51505 1 21 . 1 . 1 5 5 ASP CA C 13 54.23915872 0.002394800304 . 1 . . . . . 5 ASP CA . 51505 1 22 . 1 . 1 5 5 ASP CB C 13 40.5687457 0.009325253702 . 1 . . . . . 5 ASP CB . 51505 1 23 . 1 . 1 5 5 ASP N N 15 120.2304042 0.05168961748 . 1 . . . . . 5 ASP N . 51505 1 24 . 1 . 1 6 6 ASP H H 1 8.083920955 0.0004066886719 . 1 . . . . . 6 ASP H . 51505 1 25 . 1 . 1 6 6 ASP C C 13 175.7669183 0.0009089551909 . 1 . . . . . 6 ASP C . 51505 1 26 . 1 . 1 6 6 ASP CA C 13 53.98889201 0.02076024656 . 1 . . . . . 6 ASP CA . 51505 1 27 . 1 . 1 6 6 ASP CB C 13 40.47922328 0.01661932981 . 1 . . . . . 6 ASP CB . 51505 1 28 . 1 . 1 6 6 ASP N N 15 120.0466217 0.000002697398305 . 1 . . . . . 6 ASP N . 51505 1 29 . 1 . 1 7 7 ILE H H 1 7.804398079 0.0007503660808 . 1 . . . . . 7 ILE H . 51505 1 30 . 1 . 1 7 7 ILE C C 13 175.9677284 0.001492668179 . 1 . . . . . 7 ILE C . 51505 1 31 . 1 . 1 7 7 ILE CA C 13 60.61955841 0.01727796344 . 1 . . . . . 7 ILE CA . 51505 1 32 . 1 . 1 7 7 ILE CB C 13 38.35835201 0.02525036769 . 1 . . . . . 7 ILE CB . 51505 1 33 . 1 . 1 7 7 ILE N N 15 120.4503771 0.000001348699152 . 1 . . . . . 7 ILE N . 51505 1 34 . 1 . 1 8 8 GLU H H 1 8.315679693 0.0004177833735 . 1 . . . . . 8 GLU H . 51505 1 35 . 1 . 1 8 8 GLU C C 13 175.9830324 0.000486878526 . 1 . . . . . 8 GLU C . 51505 1 36 . 1 . 1 8 8 GLU CA C 13 55.9173333 0.04549977497 . 1 . . . . . 8 GLU CA . 51505 1 37 . 1 . 1 8 8 GLU CB C 13 29.73697643 0.02246653915 . 1 . . . . . 8 GLU CB . 51505 1 38 . 1 . 1 8 8 GLU N N 15 125.4642287 0.04441510344 . 1 . . . . . 8 GLU N . 51505 1 39 . 1 . 1 9 9 VAL H H 1 8.094670634 0.0003427748646 . 1 . . . . . 9 VAL H . 51505 1 40 . 1 . 1 9 9 VAL C C 13 175.8712674 0.001600401899 . 1 . . . . . 9 VAL C . 51505 1 41 . 1 . 1 9 9 VAL CA C 13 61.64358636 0.04018128415 . 1 . . . . . 9 VAL CA . 51505 1 42 . 1 . 1 9 9 VAL CB C 13 32.52932946 0.01770329154 . 1 . . . . . 9 VAL CB . 51505 1 43 . 1 . 1 9 9 VAL N N 15 122.2544585 0.000001907348633 . 1 . . . . . 9 VAL N . 51505 1 44 . 1 . 1 10 10 GLU H H 1 8.417390234 0.0004254334705 . 1 . . . . . 10 GLU H . 51505 1 45 . 1 . 1 10 10 GLU C C 13 176.1660666 0.002871479635 . 1 . . . . . 10 GLU C . 51505 1 46 . 1 . 1 10 10 GLU CA C 13 55.97948935 0.003009488585 . 1 . . . . . 10 GLU CA . 51505 1 47 . 1 . 1 10 10 GLU CB C 13 29.79389715 0.002528968524 . 1 . . . . . 10 GLU CB . 51505 1 48 . 1 . 1 10 10 GLU N N 15 125.2815797 0.04614801342 . 1 . . . . . 10 GLU N . 51505 1 49 . 1 . 1 11 11 SER H H 1 8.293709809 0.0005085827919 . 1 . . . . . 11 SER H . 51505 1 50 . 1 . 1 11 11 SER C C 13 174.0940951 0.00287576438 . 1 . . . . . 11 SER C . 51505 1 51 . 1 . 1 11 11 SER CA C 13 57.66564129 0.005484127105 . 1 . . . . . 11 SER CA . 51505 1 52 . 1 . 1 11 11 SER CB C 13 63.59954502 0.003673322716 . 1 . . . . . 11 SER CB . 51505 1 53 . 1 . 1 11 11 SER N N 15 117.334443 0.04601980352 . 1 . . . . . 11 SER N . 51505 1 54 . 1 . 1 12 12 ASP H H 1 8.334800016 0.0004599979724 . 1 . . . . . 12 ASP H . 51505 1 55 . 1 . 1 12 12 ASP C C 13 176.1289572 0.005444230238 . 1 . . . . . 12 ASP C . 51505 1 56 . 1 . 1 12 12 ASP CA C 13 53.8836433 0.003448959243 . 1 . . . . . 12 ASP CA . 51505 1 57 . 1 . 1 12 12 ASP CB C 13 40.57395152 0.000214100946 . 1 . . . . . 12 ASP CB . 51505 1 58 . 1 . 1 12 12 ASP N N 15 122.8447721 0.04528574796 . 1 . . . . . 12 ASP N . 51505 1 59 . 1 . 1 13 13 GLU H H 1 8.149227764 0.0003986337966 . 1 . . . . . 13 GLU H . 51505 1 60 . 1 . 1 13 13 GLU C C 13 176.313252 0.001681314567 . 1 . . . . . 13 GLU C . 51505 1 61 . 1 . 1 13 13 GLU CA C 13 56.14667378 0.003549215213 . 1 . . . . . 13 GLU CA . 51505 1 62 . 1 . 1 13 13 GLU CB C 13 29.86334718 0.002008185723 . 1 . . . . . 13 GLU CB . 51505 1 63 . 1 . 1 13 13 GLU N N 15 120.6232072 0.04799331302 . 1 . . . . . 13 GLU N . 51505 1 64 . 1 . 1 14 14 GLU H H 1 8.237166432 0.0003725947131 . 1 . . . . . 14 GLU H . 51505 1 65 . 1 . 1 14 14 GLU C C 13 176.1933634 0.0006684542684 . 1 . . . . . 14 GLU C . 51505 1 66 . 1 . 1 14 14 GLU CA C 13 56.06094154 0.003921028096 . 1 . . . . . 14 GLU CA . 51505 1 67 . 1 . 1 14 14 GLU CB C 13 29.77790557 0.01317929053 . 1 . . . . . 14 GLU CB . 51505 1 68 . 1 . 1 14 14 GLU N N 15 121.61896 0.06277740396 . 1 . . . . . 14 GLU N . 51505 1 69 . 1 . 1 15 15 GLN H H 1 8.183529344 0.0008072610512 . 1 . . . . . 15 GLN H . 51505 1 70 . 1 . 1 15 15 GLN C C 13 173.6315182 0 . 1 . . . . . 15 GLN C . 51505 1 71 . 1 . 1 15 15 GLN CA C 13 53.17619453 0 . 1 . . . . . 15 GLN CA . 51505 1 72 . 1 . 1 15 15 GLN CB C 13 28.26207788 0 . 1 . . . . . 15 GLN CB . 51505 1 73 . 1 . 1 15 15 GLN N N 15 122.2255407 0.0451336849 . 1 . . . . . 15 GLN N . 51505 1 74 . 1 . 1 16 16 PRO C C 13 176.5475014 0 . 1 . . . . . 16 PRO C . 51505 1 75 . 1 . 1 16 16 PRO CA C 13 62.69730953 0 . 1 . . . . . 16 PRO CA . 51505 1 76 . 1 . 1 16 16 PRO CB C 13 31.65471735 0 . 1 . . . . . 16 PRO CB . 51505 1 77 . 1 . 1 17 17 ARG H H 1 8.2714727 0.0004337319218 . 1 . . . . . 17 ARG H . 51505 1 78 . 1 . 1 17 17 ARG C C 13 175.8463734 0.000001907348633 . 1 . . . . . 17 ARG C . 51505 1 79 . 1 . 1 17 17 ARG CA C 13 55.53883667 0.01137750261 . 1 . . . . . 17 ARG CA . 51505 1 80 . 1 . 1 17 17 ARG CB C 13 30.43558484 0.002341590081 . 1 . . . . . 17 ARG CB . 51505 1 81 . 1 . 1 17 17 ARG N N 15 121.2539632 0.05329221248 . 1 . . . . . 17 ARG N . 51505 1 82 . 1 . 1 18 18 PHE H H 1 8.118775972 0.0002458751056 . 1 . . . . . 18 PHE H . 51505 1 83 . 1 . 1 18 18 PHE C C 13 175.2105582 0.001334453132 . 1 . . . . . 18 PHE C . 51505 1 84 . 1 . 1 18 18 PHE CA C 13 57.19923425 0.03079243847 . 1 . . . . . 18 PHE CA . 51505 1 85 . 1 . 1 18 18 PHE CB C 13 39.14547446 0.006003898715 . 1 . . . . . 18 PHE CB . 51505 1 86 . 1 . 1 18 18 PHE N N 15 121.0355867 0.000001907348633 . 1 . . . . . 18 PHE N . 51505 1 87 . 1 . 1 19 19 GLN H H 1 8.137837739 0.0004975328626 . 1 . . . . . 19 GLN H . 51505 1 88 . 1 . 1 19 19 GLN C C 13 175.0633136 0.0007613666535 . 1 . . . . . 19 GLN C . 51505 1 89 . 1 . 1 19 19 GLN CA C 13 54.99617938 0.007989351275 . 1 . . . . . 19 GLN CA . 51505 1 90 . 1 . 1 19 19 GLN CB C 13 29.36511705 0.0009272348359 . 1 . . . . . 19 GLN CB . 51505 1 91 . 1 . 1 19 19 GLN N N 15 122.41717 0.0458022672 . 1 . . . . . 19 GLN N . 51505 1 92 . 1 . 1 20 20 SER H H 1 8.171569099 0.001058968172 . 1 . . . . . 20 SER H . 51505 1 93 . 1 . 1 20 20 SER C C 13 173.0595029 0.003556332724 . 1 . . . . . 20 SER C . 51505 1 94 . 1 . 1 20 20 SER CA C 13 57.90468404 0.02031376776 . 1 . . . . . 20 SER CA . 51505 1 95 . 1 . 1 20 20 SER CB C 13 63.56072249 0.008261402604 . 1 . . . . . 20 SER CB . 51505 1 96 . 1 . 1 20 20 SER N N 15 118.0056541 0.05608971891 . 1 . . . . . 20 SER N . 51505 1 97 . 1 . 1 21 21 ALA H H 1 7.919507159 0.000764139766 . 1 . . . . . 21 ALA H . 51505 1 98 . 1 . 1 21 21 ALA C C 13 175.4364928 0 . 1 . . . . . 21 ALA C . 51505 1 99 . 1 . 1 21 21 ALA CA C 13 53.37759548 0 . 1 . . . . . 21 ALA CA . 51505 1 100 . 1 . 1 21 21 ALA CB C 13 19.68670595 0 . 1 . . . . . 21 ALA CB . 51505 1 101 . 1 . 1 21 21 ALA N N 15 131.411098 0.000001907348633 . 1 . . . . . 21 ALA N . 51505 1 102 . 2 . 1 12 12 ASP C C 13 176.0374545 0 . 1 . . . . . 12 ASP C . 51505 1 103 . 2 . 1 12 12 ASP CA C 13 53.79052619 0 . 1 . . . . . 12 ASP CA . 51505 1 104 . 2 . 1 12 12 ASP CB C 13 40.53605617 0 . 1 . . . . . 12 ASP CB . 51505 1 105 . 2 . 1 13 13 GLU H H 1 8.113364183 0.0009422958523 . 1 . . . . . 13 GLU H . 51505 1 106 . 2 . 1 13 13 GLU C C 13 176.1298524 0 . 1 . . . . . 13 GLU C . 51505 1 107 . 2 . 1 13 13 GLU CA C 13 56.15091126 0 . 1 . . . . . 13 GLU CA . 51505 1 108 . 2 . 1 13 13 GLU CB C 13 30.00510739 0 . 1 . . . . . 13 GLU CB . 51505 1 109 . 2 . 1 13 13 GLU N N 15 120.5082188 0.06867716963 . 1 . . . . . 13 GLU N . 51505 1 110 . 2 . 1 14 14 GLU C C 13 175.0623825 0 . 1 . . . . . 14 GLU C . 51505 1 111 . 2 . 1 14 14 GLU CA C 13 56.18728412 0 . 1 . . . . . 14 GLU CA . 51505 1 112 . 2 . 1 14 14 GLU CB C 13 29.62700299 0 . 1 . . . . . 14 GLU CB . 51505 1 113 . 2 . 1 15 15 GLN H H 1 7.947554772 0.0002270563507 . 1 . . . . . 15 GLN H . 51505 1 114 . 2 . 1 15 15 GLN C C 13 174.0616235 0 . 1 . . . . . 15 GLN C . 51505 1 115 . 2 . 1 15 15 GLN CA C 13 52.57620922 0 . 1 . . . . . 15 GLN CA . 51505 1 116 . 2 . 1 15 15 GLN CB C 13 29.54156211 0 . 1 . . . . . 15 GLN CB . 51505 1 117 . 2 . 1 15 15 GLN N N 15 120.0155072 0.04493908512 . 1 . . . . . 15 GLN N . 51505 1 118 . 2 . 1 16 16 PRO C C 13 175.5264531 0 . 1 . . . . . 16 PRO C . 51505 1 119 . 2 . 1 16 16 PRO CA C 13 61.88064748 0 . 1 . . . . . 16 PRO CA . 51505 1 120 . 2 . 1 16 16 PRO CB C 13 33.95821007 0 . 1 . . . . . 16 PRO CB . 51505 1 121 . 2 . 1 17 17 ARG H H 1 8.238647225 0.0002766006443 . 1 . . . . . 17 ARG H . 51505 1 122 . 2 . 1 17 17 ARG C C 13 175.9504278 0.02171143896 . 1 . . . . . 17 ARG C . 51505 1 123 . 2 . 1 17 17 ARG CA C 13 55.67871998 0.02040640973 . 1 . . . . . 17 ARG CA . 51505 1 124 . 2 . 1 17 17 ARG CB C 13 30.36214445 0.01446436887 . 1 . . . . . 17 ARG CB . 51505 1 125 . 2 . 1 17 17 ARG N N 15 120.8894791 0.05723073309 . 1 . . . . . 17 ARG N . 51505 1 126 . 2 . 1 18 18 PHE H H 1 8.346862272 0.0005428033698 . 1 . . . . . 18 PHE H . 51505 1 127 . 2 . 1 18 18 PHE C C 13 175.1858646 0.0000415696997 . 1 . . . . . 18 PHE C . 51505 1 128 . 2 . 1 18 18 PHE CA C 13 57.34792998 0.005820356195 . 1 . . . . . 18 PHE CA . 51505 1 129 . 2 . 1 18 18 PHE CB C 13 39.18196621 0.05417419392 . 1 . . . . . 18 PHE CB . 51505 1 130 . 2 . 1 18 18 PHE N N 15 121.8920664 0.05878537685 . 1 . . . . . 18 PHE N . 51505 1 131 . 2 . 1 19 19 GLN H H 1 8.150730075 0.0005665520157 . 1 . . . . . 19 GLN H . 51505 1 132 . 2 . 1 19 19 GLN C C 13 174.9339541 0 . 1 . . . . . 19 GLN C . 51505 1 133 . 2 . 1 19 19 GLN CA C 13 54.9535 0 . 1 . . . . . 19 GLN CA . 51505 1 134 . 2 . 1 19 19 GLN CB C 13 29.43146393 0 . 1 . . . . . 19 GLN CB . 51505 1 135 . 2 . 1 19 19 GLN N N 15 122.8946534 0 . 1 . . . . . 19 GLN N . 51505 1 stop_ save_