################################### # 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 53359 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name nGHR(413-432) _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 '1D 1H' . . . 53359 1 3 '2D 1H-13C HSQC' . . . 53359 1 4 '2D 1H-1H TOCSY' . . . 53359 1 5 '2D 1H-1H NOESY' . . . 53359 1 6 '2D 1H-1H NOESY' . . . 53359 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 . . 53359 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 GLN H H 1 8.456 0.00 . 1 . . . . . 413 GLN H . 53359 1 2 . 1 . 1 1 1 GLN HA H 1 4.277 0.00 . 1 . . . . . 413 GLN HA . 53359 1 3 . 1 . 1 1 1 GLN HB2 H 1 2.082 0.00 . 2 . . . . . 413 GLN HB2 . 53359 1 4 . 1 . 1 1 1 GLN HB3 H 1 1.958 0.00 . 2 . . . . . 413 GLN HB3 . 53359 1 5 . 1 . 1 1 1 GLN CA C 13 56.044 0.00 . 1 . . . . . 413 GLN CA . 53359 1 6 . 1 . 1 1 1 GLN CB C 13 29.569 0.00 . 1 . . . . . 413 GLN CB . 53359 1 7 . 1 . 1 1 1 GLN N N 15 125.972 0.00 . 1 . . . . . 413 GLN N . 53359 1 8 . 1 . 1 2 2 ASN H H 1 8.681 0.00 . 1 . . . . . 414 ASN H . 53359 1 9 . 1 . 1 2 2 ASN HA H 1 4.697 0.00 . 1 . . . . . 414 ASN HA . 53359 1 10 . 1 . 1 2 2 ASN HB2 H 1 2.837 0.01 . 2 . . . . . 414 ASN HB2 . 53359 1 11 . 1 . 1 2 2 ASN HB3 H 1 2.746 0.00 . 2 . . . . . 414 ASN HB3 . 53359 1 12 . 1 . 1 2 2 ASN CA C 13 53.257 0.00 . 1 . . . . . 414 ASN CA . 53359 1 13 . 1 . 1 2 2 ASN CB C 13 38.710 0.01 . 1 . . . . . 414 ASN CB . 53359 1 14 . 1 . 1 2 2 ASN N N 15 119.828 0.00 . 1 . . . . . 414 ASN N . 53359 1 15 . 1 . 1 3 3 ASN H H 1 8.516 0.00 . 1 . . . . . 415 ASN H . 53359 1 16 . 1 . 1 3 3 ASN HA H 1 4.741 0.00 . 1 . . . . . 415 ASN HA . 53359 1 17 . 1 . 1 3 3 ASN HB2 H 1 2.826 0.01 . 2 . . . . . 415 ASN HB2 . 53359 1 18 . 1 . 1 3 3 ASN HB3 H 1 2.744 0.00 . 2 . . . . . 415 ASN HB3 . 53359 1 19 . 1 . 1 3 3 ASN CB C 13 38.879 0.00 . 1 . . . . . 415 ASN CB . 53359 1 20 . 1 . 1 3 3 ASN N N 15 119.624 0.00 . 1 . . . . . 415 ASN N . 53359 1 21 . 1 . 1 4 4 SER H H 1 8.373 0.00 . 1 . . . . . 416 SER H . 53359 1 22 . 1 . 1 4 4 SER HA H 1 4.742 0.00 . 1 . . . . . 416 SER HA . 53359 1 23 . 1 . 1 4 4 SER HB2 H 1 3.848 0.00 . 2 . . . . . 416 SER HB2 . 53359 1 24 . 1 . 1 4 4 SER HB3 H 1 3.864 0.00 . 2 . . . . . 416 SER HB3 . 53359 1 25 . 1 . 1 4 4 SER CB C 13 63.466 0.00 . 1 . . . . . 416 SER CB . 53359 1 26 . 1 . 1 4 4 SER N N 15 117.451 0.00 . 1 . . . . . 416 SER N . 53359 1 27 . 1 . 1 5 5 PRO HA H 1 4.417 0.00 . 1 . . . . . 417 PRO HA . 53359 1 28 . 1 . 1 5 5 PRO HB2 H 1 2.182 0.00 . 2 . . . . . 417 PRO HB2 . 53359 1 29 . 1 . 1 5 5 PRO HB3 H 1 2.182 0.00 . 2 . . . . . 417 PRO HB3 . 53359 1 30 . 1 . 1 5 5 PRO CA C 13 63.214 0.00 . 1 . . . . . 417 PRO CA . 53359 1 31 . 1 . 1 5 5 PRO CB C 13 31.930 0.00 . 1 . . . . . 417 PRO CB . 53359 1 32 . 1 . 1 6 6 TYR H H 1 8.165 0.00 . 1 . . . . . 418 TYR H . 53359 1 33 . 1 . 1 6 6 TYR HA H 1 4.514 0.01 . 1 . . . . . 418 TYR HA . 53359 1 34 . 1 . 1 6 6 TYR HB2 H 1 2.905 0.00 . 2 . . . . . 418 TYR HB2 . 53359 1 35 . 1 . 1 6 6 TYR HB3 H 1 3.002 0.00 . 2 . . . . . 418 TYR HB3 . 53359 1 36 . 1 . 1 6 6 TYR CA C 13 57.914 0.00 . 1 . . . . . 418 TYR CA . 53359 1 37 . 1 . 1 6 6 TYR CB C 13 38.599 0.00 . 1 . . . . . 418 TYR CB . 53359 1 38 . 1 . 1 6 6 TYR N N 15 120.096 0.00 . 1 . . . . . 418 TYR N . 53359 1 39 . 1 . 1 7 7 HIS H H 1 8.063 0.00 . 1 . . . . . 419 HIS H . 53359 1 40 . 1 . 1 7 7 HIS HA H 1 4.521 0.00 . 1 . . . . . 419 HIS HA . 53359 1 41 . 1 . 1 7 7 HIS HB2 H 1 3.027 0.00 . 2 . . . . . 419 HIS HB2 . 53359 1 42 . 1 . 1 7 7 HIS HB3 H 1 3.096 0.00 . 2 . . . . . 419 HIS HB3 . 53359 1 43 . 1 . 1 7 7 HIS CA C 13 56.070 0.00 . 1 . . . . . 419 HIS CA . 53359 1 44 . 1 . 1 7 7 HIS CB C 13 30.844 0.00 . 1 . . . . . 419 HIS CB . 53359 1 45 . 1 . 1 7 7 HIS N N 15 121.622 0.00 . 1 . . . . . 419 HIS N . 53359 1 46 . 1 . 1 8 8 ASP H H 1 8.246 0.00 . 1 . . . . . 420 ASP H . 53359 1 47 . 1 . 1 8 8 ASP HA H 1 4.468 0.00 . 1 . . . . . 420 ASP HA . 53359 1 48 . 1 . 1 8 8 ASP HB2 H 1 2.518 0.00 . 2 . . . . . 420 ASP HB2 . 53359 1 49 . 1 . 1 8 8 ASP HB3 H 1 2.606 0.00 . 2 . . . . . 420 ASP HB3 . 53359 1 50 . 1 . 1 8 8 ASP CA C 13 54.281 0.00 . 1 . . . . . 420 ASP CA . 53359 1 51 . 1 . 1 8 8 ASP CB C 13 41.117 0.01 . 1 . . . . . 420 ASP CB . 53359 1 52 . 1 . 1 8 8 ASP N N 15 122.143 0.00 . 1 . . . . . 420 ASP N . 53359 1 53 . 1 . 1 9 9 ALA H H 1 8.216 0.00 . 1 . . . . . 421 ALA H . 53359 1 54 . 1 . 1 9 9 ALA HA H 1 4.178 0.00 . 1 . . . . . 421 ALA HA . 53359 1 55 . 1 . 1 9 9 ALA HB1 H 1 1.240 0.00 . 1 . . . . . 421 ALA HB . 53359 1 56 . 1 . 1 9 9 ALA HB2 H 1 1.240 0.00 . 1 . . . . . 421 ALA HB . 53359 1 57 . 1 . 1 9 9 ALA HB3 H 1 1.240 0.00 . 1 . . . . . 421 ALA HB . 53359 1 58 . 1 . 1 9 9 ALA CA C 13 52.529 0.00 . 1 . . . . . 421 ALA CA . 53359 1 59 . 1 . 1 9 9 ALA CB C 13 19.298 0.00 . 1 . . . . . 421 ALA CB . 53359 1 60 . 1 . 1 9 9 ALA N N 15 124.218 0.00 . 1 . . . . . 421 ALA N . 53359 1 61 . 1 . 1 10 10 PHE H H 1 8.244 0.00 . 1 . . . . . 422 PHE H . 53359 1 62 . 1 . 1 10 10 PHE HA H 1 4.843 0.00 . 1 . . . . . 422 PHE HA . 53359 1 63 . 1 . 1 10 10 PHE HB2 H 1 3.143 0.01 . 2 . . . . . 422 PHE HB2 . 53359 1 64 . 1 . 1 10 10 PHE HB3 H 1 2.919 0.00 . 2 . . . . . 422 PHE HB3 . 53359 1 65 . 1 . 1 10 10 PHE CA C 13 58.321 0.00 . 1 . . . . . 422 PHE CA . 53359 1 66 . 1 . 1 10 10 PHE CB C 13 38.913 0.00 . 1 . . . . . 422 PHE CB . 53359 1 67 . 1 . 1 10 10 PHE N N 15 120.069 0.00 . 1 . . . . . 422 PHE N . 53359 1 68 . 1 . 1 11 11 PRO HA H 1 4.392 0.00 . 1 . . . . . 423 PRO HA . 53359 1 69 . 1 . 1 11 11 PRO HB2 H 1 2.027 0.00 . 2 . . . . . 423 PRO HB2 . 53359 1 70 . 1 . 1 11 11 PRO HB3 H 1 2.029 0.00 . 2 . . . . . 423 PRO HB3 . 53359 1 71 . 1 . 1 11 11 PRO CA C 13 63.400 0.00 . 1 . . . . . 423 PRO CA . 53359 1 72 . 1 . 1 11 11 PRO CB C 13 31.380 0.00 . 1 . . . . . 423 PRO CB . 53359 1 73 . 1 . 1 12 12 ALA H H 1 8.554 0.00 . 1 . . . . . 424 ALA H . 53359 1 74 . 1 . 1 12 12 ALA HA H 1 4.356 0.00 . 1 . . . . . 424 ALA HA . 53359 1 75 . 1 . 1 12 12 ALA HB1 H 1 1.431 0.00 . 1 . . . . . 424 ALA HB . 53359 1 76 . 1 . 1 12 12 ALA HB2 H 1 1.431 0.00 . 1 . . . . . 424 ALA HB . 53359 1 77 . 1 . 1 12 12 ALA HB3 H 1 1.431 0.00 . 1 . . . . . 424 ALA HB . 53359 1 78 . 1 . 1 12 12 ALA CA C 13 52.750 0.00 . 1 . . . . . 424 ALA CA . 53359 1 79 . 1 . 1 12 12 ALA CB C 13 19.117 0.00 . 1 . . . . . 424 ALA CB . 53359 1 80 . 1 . 1 12 12 ALA N N 15 124.712 0.00 . 1 . . . . . 424 ALA N . 53359 1 81 . 1 . 1 13 13 THR H H 1 8.191 0.00 . 1 . . . . . 425 THR H . 53359 1 82 . 1 . 1 13 13 THR HA H 1 4.306 0.00 . 1 . . . . . 425 THR HA . 53359 1 83 . 1 . 1 13 13 THR HB H 1 4.222 0.00 . 1 . . . . . 425 THR HB . 53359 1 84 . 1 . 1 13 13 THR CA C 13 61.924 0.00 . 1 . . . . . 425 THR CA . 53359 1 85 . 1 . 1 13 13 THR CB C 13 69.852 0.00 . 1 . . . . . 425 THR CB . 53359 1 86 . 1 . 1 13 13 THR N N 15 113.266 0.00 . 1 . . . . . 425 THR N . 53359 1 87 . 1 . 1 14 14 GLN H H 1 8.457 0.00 . 1 . . . . . 426 GLN H . 53359 1 88 . 1 . 1 14 14 GLN HA H 1 4.361 0.00 . 1 . . . . . 426 GLN HA . 53359 1 89 . 1 . 1 14 14 GLN HB2 H 1 2.077 0.01 . 2 . . . . . 426 GLN HB2 . 53359 1 90 . 1 . 1 14 14 GLN HB3 H 1 1.963 0.00 . 2 . . . . . 426 GLN HB3 . 53359 1 91 . 1 . 1 14 14 GLN CA C 13 55.585 0.00 . 1 . . . . . 426 GLN CA . 53359 1 92 . 1 . 1 14 14 GLN CB C 13 29.574 0.00 . 1 . . . . . 426 GLN CB . 53359 1 93 . 1 . 1 14 14 GLN N N 15 123.019 0.00 . 1 . . . . . 426 GLN N . 53359 1 94 . 1 . 1 15 15 GLN H H 1 8.584 0.00 . 1 . . . . . 427 GLN H . 53359 1 95 . 1 . 1 15 15 GLN HA H 1 4.595 0.00 . 1 . . . . . 427 GLN HA . 53359 1 96 . 1 . 1 15 15 GLN HB2 H 1 2.109 0.01 . 2 . . . . . 427 GLN HB2 . 53359 1 97 . 1 . 1 15 15 GLN HB3 H 1 1.932 0.00 . 2 . . . . . 427 GLN HB3 . 53359 1 98 . 1 . 1 15 15 GLN CA C 13 53.714 0.00 . 1 . . . . . 427 GLN CA . 53359 1 99 . 1 . 1 15 15 GLN CB C 13 28.773 0.00 . 1 . . . . . 427 GLN CB . 53359 1 100 . 1 . 1 15 15 GLN N N 15 123.509 0.00 . 1 . . . . . 427 GLN N . 53359 1 101 . 1 . 1 16 16 PRO HA H 1 4.450 0.00 . 1 . . . . . 428 PRO HA . 53359 1 102 . 1 . 1 16 16 PRO HB2 H 1 2.026 0.00 . 2 . . . . . 428 PRO HB2 . 53359 1 103 . 1 . 1 16 16 PRO HB3 H 1 2.026 0.00 . 2 . . . . . 428 PRO HB3 . 53359 1 104 . 1 . 1 16 16 PRO CA C 13 63.209 0.00 . 1 . . . . . 428 PRO CA . 53359 1 105 . 1 . 1 16 16 PRO CB C 13 31.380 0.00 . 1 . . . . . 428 PRO CB . 53359 1 106 . 1 . 1 17 17 SER H H 1 8.555 0.00 . 1 . . . . . 429 SER H . 53359 1 107 . 1 . 1 17 17 SER HA H 1 4.446 0.00 . 1 . . . . . 429 SER HA . 53359 1 108 . 1 . 1 17 17 SER HB2 H 1 3.861 0.00 . 2 . . . . . 429 SER HB2 . 53359 1 109 . 1 . 1 17 17 SER HB3 H 1 3.861 0.00 . 2 . . . . . 429 SER HB3 . 53359 1 110 . 1 . 1 17 17 SER CA C 13 58.413 0.00 . 1 . . . . . 429 SER CA . 53359 1 111 . 1 . 1 17 17 SER CB C 13 63.725 0.00 . 1 . . . . . 429 SER CB . 53359 1 112 . 1 . 1 17 17 SER N N 15 116.738 0.00 . 1 . . . . . 429 SER N . 53359 1 113 . 1 . 1 18 18 VAL H H 1 8.288 0.00 . 1 . . . . . 430 VAL H . 53359 1 114 . 1 . 1 18 18 VAL HA H 1 4.143 0.00 . 1 . . . . . 430 VAL HA . 53359 1 115 . 1 . 1 18 18 VAL HB H 1 2.073 0.00 . 1 . . . . . 430 VAL HB . 53359 1 116 . 1 . 1 18 18 VAL CA C 13 62.376 0.00 . 1 . . . . . 430 VAL CA . 53359 1 117 . 1 . 1 18 18 VAL CB C 13 32.844 0.00 . 1 . . . . . 430 VAL CB . 53359 1 118 . 1 . 1 18 18 VAL N N 15 122.599 0.00 . 1 . . . . . 430 VAL N . 53359 1 119 . 1 . 1 19 19 ILE H H 1 8.360 0.00 . 1 . . . . . 431 ILE H . 53359 1 120 . 1 . 1 19 19 ILE HA H 1 4.143 0.00 . 1 . . . . . 431 ILE HA . 53359 1 121 . 1 . 1 19 19 ILE HB H 1 1.852 0.00 . 1 . . . . . 431 ILE HB . 53359 1 122 . 1 . 1 19 19 ILE CA C 13 61.063 0.00 . 1 . . . . . 431 ILE CA . 53359 1 123 . 1 . 1 19 19 ILE CB C 13 38.446 0.00 . 1 . . . . . 431 ILE CB . 53359 1 124 . 1 . 1 19 19 ILE N N 15 125.557 0.00 . 1 . . . . . 431 ILE N . 53359 1 125 . 1 . 1 20 20 GLN H H 1 8.583 0.00 . 1 . . . . . 432 GLN H . 53359 1 126 . 1 . 1 20 20 GLN HA H 1 4.285 0.00 . 1 . . . . . 432 GLN HA . 53359 1 127 . 1 . 1 20 20 GLN HB2 H 1 2.119 0.00 . 2 . . . . . 432 GLN HB2 . 53359 1 128 . 1 . 1 20 20 GLN HB3 H 1 1.986 0.00 . 2 . . . . . 432 GLN HB3 . 53359 1 129 . 1 . 1 20 20 GLN CA C 13 55.664 0.00 . 1 . . . . . 432 GLN CA . 53359 1 130 . 1 . 1 20 20 GLN CB C 13 29.570 0.01 . 1 . . . . . 432 GLN CB . 53359 1 131 . 1 . 1 20 20 GLN N N 15 126.032 0.00 . 1 . . . . . 432 GLN N . 53359 1 stop_ save_