################################### # 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 51653 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name B2AR_Cter _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 '2D 1H-15N HSQC' . . . 51653 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 . . 51653 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 3 3 ALA H H 1 8.115 . . . . . . . . 349 A HN . 51653 1 2 . 1 . 1 3 3 ALA N N 15 124.563 . . . . . . . . 349 A N . 51653 1 3 . 1 . 1 5 5 GLY H H 1 8.276 . . . . . . . . 351 G HN . 51653 1 4 . 1 . 1 5 5 GLY N N 15 110.067 . . . . . . . . 351 G N . 51653 1 5 . 1 . 1 7 7 GLY H H 1 8.391 . . . . . . . . 353 G HN . 51653 1 6 . 1 . 1 7 7 GLY N N 15 108.942 . . . . . . . . 353 G N . 51653 1 7 . 1 . 1 9 9 SER H H 1 8.204 . . . . . . . . 355 S HN . 51653 1 8 . 1 . 1 9 9 SER N N 15 117.509 . . . . . . . . 355 S N . 51653 1 9 . 1 . 1 10 10 SER H H 1 8.303 . . . . . . . . 356 S HN . 51653 1 10 . 1 . 1 10 10 SER N N 15 117.997 . . . . . . . . 356 S N . 51653 1 11 . 1 . 1 11 11 ASN H H 1 8.403 . . . . . . . . 357 N HN . 51653 1 12 . 1 . 1 11 11 ASN N N 15 120.267 . . . . . . . . 357 N N . 51653 1 13 . 1 . 1 14 14 THR H H 1 8.220 . . . . . . . . 360 T HN . 51653 1 14 . 1 . 1 14 14 THR N N 15 113.712 . . . . . . . . 360 T N . 51653 1 15 . 1 . 1 15 15 GLY H H 1 8.414 . . . . . . . . 361 G HN . 51653 1 16 . 1 . 1 15 15 GLY N N 15 110.795 . . . . . . . . 361 G N . 51653 1 17 . 1 . 1 16 16 GLU H H 1 8.263 . . . . . . . . 362 E HN . 51653 1 18 . 1 . 1 16 16 GLU N N 15 120.695 . . . . . . . . 362 E N . 51653 1 19 . 1 . 1 17 17 GLN H H 1 8.469 . . . . . . . . 363 Q HN . 51653 1 20 . 1 . 1 17 17 GLN N N 15 121.018 . . . . . . . . 363 Q N . 51653 1 21 . 1 . 1 18 18 SER H H 1 8.349 . . . . . . . . 364 S HN . 51653 1 22 . 1 . 1 18 18 SER N N 15 116.820 . . . . . . . . 364 S N . 51653 1 23 . 1 . 1 19 19 GLY H H 1 8.377 . . . . . . . . 365 G HN . 51653 1 24 . 1 . 1 19 19 GLY N N 15 110.451 . . . . . . . . 365 G N . 51653 1 25 . 1 . 1 22 22 VAL H H 1 8.029 . . . . . . . . 368 V HN . 51653 1 26 . 1 . 1 22 22 VAL N N 15 122.174 . . . . . . . . 368 V N . 51653 1 27 . 1 . 1 23 23 GLU H H 1 8.534 . . . . . . . . 369 E HN . 51653 1 28 . 1 . 1 23 23 GLU N N 15 124.321 . . . . . . . . 369 E N . 51653 1 29 . 1 . 1 25 25 GLU H H 1 8.445 . . . . . . . . 371 E HN . 51653 1 30 . 1 . 1 25 25 GLU N N 15 121.940 . . . . . . . . 371 E N . 51653 1 31 . 1 . 1 27 27 GLU H H 1 8.358 . . . . . . . . 373 E HN . 51653 1 32 . 1 . 1 27 27 GLU N N 15 121.383 . . . . . . . . 373 E N . 51653 1 33 . 1 . 1 28 28 ASN H H 1 8.440 . . . . . . . . 374 N HN . 51653 1 34 . 1 . 1 28 28 ASN N N 15 119.969 . . . . . . . . 374 N N . 51653 1 35 . 1 . 1 30 30 LEU H H 1 8.168 . . . . . . . . 376 L HN . 51653 1 36 . 1 . 1 30 30 LEU N N 15 122.565 . . . . . . . . 376 L N . 51653 1 37 . 1 . 1 31 31 LEU H H 1 8.128 . . . . . . . . 377 L HN . 51653 1 38 . 1 . 1 31 31 LEU N N 15 122.566 . . . . . . . . 377 L N . 51653 1 39 . 1 . 1 32 32 ALA H H 1 8.169 . . . . . . . . 378 A HN . 51653 1 40 . 1 . 1 32 32 ALA N N 15 124.639 . . . . . . . . 378 A N . 51653 1 41 . 1 . 1 33 33 GLU H H 1 8.309 . . . . . . . . 379 E HN . 51653 1 42 . 1 . 1 33 33 GLU N N 15 119.254 . . . . . . . . 379 E N . 51653 1 43 . 1 . 1 34 34 ASP H H 1 8.298 . . . . . . . . 380 D HN . 51653 1 44 . 1 . 1 34 34 ASP N N 15 121.142 . . . . . . . . 380 D N . 51653 1 45 . 1 . 1 35 35 LEU H H 1 8.075 . . . . . . . . 381 L HN . 51653 1 46 . 1 . 1 35 35 LEU N N 15 123.283 . . . . . . . . 381 L N . 51653 1 47 . 1 . 1 37 37 GLY H H 1 8.512 . . . . . . . . 383 G HN . 51653 1 48 . 1 . 1 37 37 GLY N N 15 109.354 . . . . . . . . 383 G N . 51653 1 49 . 1 . 1 38 38 THR H H 1 8.002 . . . . . . . . 384 T HN . 51653 1 50 . 1 . 1 38 38 THR N N 15 112.996 . . . . . . . . 384 T N . 51653 1 51 . 1 . 1 39 39 GLU H H 1 8.604 . . . . . . . . 385 E HN . 51653 1 52 . 1 . 1 39 39 GLU N N 15 122.785 . . . . . . . . 385 E N . 51653 1 53 . 1 . 1 40 40 ASP H H 1 8.234 . . . . . . . . 386 D HN . 51653 1 54 . 1 . 1 40 40 ASP N N 15 120.838 . . . . . . . . 386 D N . 51653 1 55 . 1 . 1 41 41 PHE H H 1 8.110 . . . . . . . . 387 F HN . 51653 1 56 . 1 . 1 41 41 PHE N N 15 120.533 . . . . . . . . 387 F N . 51653 1 57 . 1 . 1 42 42 VAL H H 1 7.967 . . . . . . . . 388 V HN . 51653 1 58 . 1 . 1 42 42 VAL N N 15 122.105 . . . . . . . . 388 V N . 51653 1 59 . 1 . 1 43 43 GLY H H 1 7.996 . . . . . . . . 389 G HN . 51653 1 60 . 1 . 1 43 43 GLY N N 15 111.295 . . . . . . . . 389 G N . 51653 1 61 . 1 . 1 44 44 HIS H H 1 8.179 . . . . . . . . 390 H HN . 51653 1 62 . 1 . 1 44 44 HIS N N 15 119.325 . . . . . . . . 390 H N . 51653 1 63 . 1 . 1 46 46 GLY H H 1 8.419 . . . . . . . . 392 G HN . 51653 1 64 . 1 . 1 46 46 GLY N N 15 110.060 . . . . . . . . 392 G N . 51653 1 65 . 1 . 1 47 47 THR H H 1 8.074 . . . . . . . . 393 T HN . 51653 1 66 . 1 . 1 47 47 THR N N 15 114.194 . . . . . . . . 393 T N . 51653 1 67 . 1 . 1 48 48 VAL H H 1 8.274 . . . . . . . . 394 V HN . 51653 1 68 . 1 . 1 48 48 VAL N N 15 124.130 . . . . . . . . 394 V N . 51653 1 69 . 1 . 1 50 50 SER H H 1 8.384 . . . . . . . . 396 S HN . 51653 1 70 . 1 . 1 50 50 SER N N 15 115.809 . . . . . . . . 396 S N . 51653 1 71 . 1 . 1 51 51 ASP H H 1 8.316 . . . . . . . . 397 D HN . 51653 1 72 . 1 . 1 51 51 ASP N N 15 121.939 . . . . . . . . 397 D N . 51653 1 73 . 1 . 1 52 52 ASN H H 1 8.308 . . . . . . . . 398 N HN . 51653 1 74 . 1 . 1 52 52 ASN N N 15 118.608 . . . . . . . . 398 N N . 51653 1 75 . 1 . 1 53 53 ILE H H 1 8.083 . . . . . . . . 399 I HN . 51653 1 76 . 1 . 1 53 53 ILE N N 15 120.972 . . . . . . . . 399 I N . 51653 1 77 . 1 . 1 54 54 ASP H H 1 8.416 . . . . . . . . 400 D HN . 51653 1 78 . 1 . 1 54 54 ASP N N 15 123.799 . . . . . . . . 400 D N . 51653 1 79 . 1 . 1 55 55 SER H H 1 8.260 . . . . . . . . 401 S HN . 51653 1 80 . 1 . 1 55 55 SER N N 15 116.343 . . . . . . . . 401 S N . 51653 1 81 . 1 . 1 56 56 GLN H H 1 8.340 . . . . . . . . 402 Q HN . 51653 1 82 . 1 . 1 56 56 GLN N N 15 121.092 . . . . . . . . 402 Q N . 51653 1 83 . 1 . 1 57 57 GLY H H 1 8.316 . . . . . . . . 403 G HN . 51653 1 84 . 1 . 1 57 57 GLY N N 15 109.106 . . . . . . . . 403 G N . 51653 1 85 . 1 . 1 58 58 ARG H H 1 8.152 . . . . . . . . 404 R HN . 51653 1 86 . 1 . 1 58 58 ARG N N 15 120.469 . . . . . . . . 404 R N . 51653 1 87 . 1 . 1 59 59 ASN H H 1 8.497 . . . . . . . . 405 N HN . 51653 1 88 . 1 . 1 59 59 ASN N N 15 119.667 . . . . . . . . 405 N N . 51653 1 89 . 1 . 1 60 60 ALA H H 1 8.267 . . . . . . . . 406 A HN . 51653 1 90 . 1 . 1 60 60 ALA N N 15 124.577 . . . . . . . . 406 A N . 51653 1 91 . 1 . 1 61 61 SER H H 1 8.367 . . . . . . . . 407 S HN . 51653 1 92 . 1 . 1 61 61 SER N N 15 114.981 . . . . . . . . 407 S N . 51653 1 93 . 1 . 1 62 62 THR H H 1 8.136 . . . . . . . . 408 T HN . 51653 1 94 . 1 . 1 62 62 THR N N 15 115.250 . . . . . . . . 408 T N . 51653 1 95 . 1 . 1 63 63 ASN H H 1 8.399 . . . . . . . . 409 N HN . 51653 1 96 . 1 . 1 63 63 ASN N N 15 120.658 . . . . . . . . 409 N N . 51653 1 97 . 1 . 1 65 65 SER H H 1 8.213 . . . . . . . . 411 S HN . 51653 1 98 . 1 . 1 65 65 SER N N 15 115.872 . . . . . . . . 411 S N . 51653 1 99 . 1 . 1 66 66 LEU H H 1 8.110 . . . . . . . . 412 L HN . 51653 1 100 . 1 . 1 66 66 LEU N N 15 123.063 . . . . . . . . 412 L N . 51653 1 stop_ save_