################################### # 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 53485 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name NFAT10C0_NUB1L_13C_15N _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 13C-13C DARR' . . . 53485 1 2 '2D 15N-13C ZF TEDOR' . . . 53485 1 3 '3D 15N-13C-13C ZF TEDOR DARR' . . . 53485 1 4 '3D NCOCX' . . . 53485 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 . . 53485 1 2 $software_2 . . 53485 1 3 $software_3 . . 53485 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 GLY C C 13 169.5733178 0.1722430842 . 1 . . . . . 1 GLY C . 53485 1 2 . 1 . 1 1 1 GLY CA C 13 43.80732826 0.03710780322 . 1 . . . . . 1 GLY CA . 53485 1 3 . 1 . 1 1 1 GLY N N 15 26.78887046 . . 1 . . . . . 1 GLY N . 53485 1 4 . 1 . 1 14 14 TRP CD1 C 13 126.3440138 . . 1 . . . . . 14 TRP CD1 . 53485 1 5 . 1 . 1 14 14 TRP CD2 C 13 130.7107786 0.1693011324 . 1 . . . . . 14 TRP CD2 . 53485 1 6 . 1 . 1 14 14 TRP CE2 C 13 138.6765871 0.1638847101 . 1 . . . . . 14 TRP CE2 . 53485 1 7 . 1 . 1 14 14 TRP CZ2 C 13 114.3761927 0.01405887794 . 1 . . . . . 14 TRP CZ2 . 53485 1 8 . 1 . 1 14 14 TRP CH2 C 13 123.7832219 . . 1 . . . . . 14 TRP CH2 . 53485 1 9 . 1 . 1 14 14 TRP NE1 N 15 129.5707886 0.5524970216 . 1 . . . . . 14 TRP NE1 . 53485 1 10 . 1 . 1 65 65 ILE CA C 13 60.23823556 0.1556214083 . 1 . . . . . 65 ILE CA . 53485 1 11 . 1 . 1 65 65 ILE CB C 13 39.42198948 0.1635353153 . 1 . . . . . 65 ILE CB . 53485 1 12 . 1 . 1 65 65 ILE CG1 C 13 27.86522997 0.1409824765 . 1 . . . . . 65 ILE CG1 . 53485 1 13 . 1 . 1 65 65 ILE CG2 C 13 16.80298127 0.07994352924 . 1 . . . . . 65 ILE CG2 . 53485 1 14 . 1 . 1 65 65 ILE CD1 C 13 13.64674547 0.07833045004 . 1 . . . . . 65 ILE CD1 . 53485 1 15 . 1 . 1 66 66 ASP C C 13 178.062726 0.09955462845 . 1 . . . . . 66 ASP C . 53485 1 16 . 1 . 1 66 66 ASP CA C 13 52.58107329 0.07280215473 . 1 . . . . . 66 ASP CA . 53485 1 17 . 1 . 1 66 66 ASP CB C 13 40.82801513 0.1099969397 . 1 . . . . . 66 ASP CB . 53485 1 18 . 1 . 1 66 66 ASP CG C 13 179.236898 0.07543288907 . 1 . . . . . 66 ASP CG . 53485 1 19 . 1 . 1 67 67 LYS C C 13 176.463838 0.07831865954 . 1 . . . . . 67 LYS C . 53485 1 20 . 1 . 1 67 67 LYS CA C 13 58.91774098 0.1130714605 . 1 . . . . . 67 LYS CA . 53485 1 21 . 1 . 1 67 67 LYS CB C 13 32.73771195 0.1120285536 . 1 . . . . . 67 LYS CB . 53485 1 22 . 1 . 1 67 67 LYS CG C 13 24.96733342 0.09328728635 . 1 . . . . . 67 LYS CG . 53485 1 23 . 1 . 1 67 67 LYS CD C 13 29.31676703 0.1326212346 . 1 . . . . . 67 LYS CD . 53485 1 24 . 1 . 1 67 67 LYS CE C 13 42.02219334 0.05158769569 . 1 . . . . . 67 LYS CE . 53485 1 25 . 1 . 1 67 67 LYS N N 15 129.5580022 0.2856066601 . 1 . . . . . 67 LYS N . 53485 1 26 . 1 . 1 67 67 LYS NZ N 15 32.97687777 0.09601298995 . 1 . . . . . 67 LYS NZ . 53485 1 27 . 1 . 1 68 68 GLU C C 13 177.6211003 0.1126332137 . 1 . . . . . 68 GLU C . 53485 1 28 . 1 . 1 68 68 GLU CA C 13 57.46712298 0.1251213839 . 1 . . . . . 68 GLU CA . 53485 1 29 . 1 . 1 68 68 GLU CB C 13 29.74203215 0.08525788865 . 1 . . . . . 68 GLU CB . 53485 1 30 . 1 . 1 68 68 GLU CG C 13 36.60076353 0.06737351577 . 1 . . . . . 68 GLU CG . 53485 1 31 . 1 . 1 68 68 GLU CD C 13 183.6179401 0.1806836913 . 1 . . . . . 68 GLU CD . 53485 1 32 . 1 . 1 68 68 GLU N N 15 115.8710185 0.169226478 . 1 . . . . . 68 GLU N . 53485 1 33 . 1 . 1 69 69 LYS C C 13 176.0876619 0.1481529755 . 1 . . . . . 69 LYS C . 53485 1 34 . 1 . 1 69 69 LYS CA C 13 55.27755532 0.09889613718 . 1 . . . . . 69 LYS CA . 53485 1 35 . 1 . 1 69 69 LYS CB C 13 35.83859583 0.1464833376 . 1 . . . . . 69 LYS CB . 53485 1 36 . 1 . 1 69 69 LYS CG C 13 25.00276404 0.0881790511 . 1 . . . . . 69 LYS CG . 53485 1 37 . 1 . 1 69 69 LYS CD C 13 29.29051894 0.1298250958 . 1 . . . . . 69 LYS CD . 53485 1 38 . 1 . 1 69 69 LYS CE C 13 42.02887051 0.05554816745 . 1 . . . . . 69 LYS CE . 53485 1 39 . 1 . 1 69 69 LYS N N 15 112.7054418 0.2860978444 . 1 . . . . . 69 LYS N . 53485 1 40 . 1 . 1 69 69 LYS NZ N 15 32.97687777 0.09601298995 . 1 . . . . . 69 LYS NZ . 53485 1 41 . 1 . 1 70 70 THR C C 13 171.4943708 0.134649578 . 1 . . . . . 70 THR C . 53485 1 42 . 1 . 1 70 70 THR CA C 13 63.09034816 0.131212345 . 1 . . . . . 70 THR CA . 53485 1 43 . 1 . 1 70 70 THR CB C 13 69.96749097 0.142213071 . 1 . . . . . 70 THR CB . 53485 1 44 . 1 . 1 70 70 THR CG2 C 13 22.42409142 0.1295847945 . 1 . . . . . 70 THR CG2 . 53485 1 45 . 1 . 1 70 70 THR N N 15 116.4321959 0.1714841281 . 1 . . . . . 70 THR N . 53485 1 46 . 1 . 1 71 71 ILE C C 13 172.4659534 0.1429183808 . 1 . . . . . 71 ILE C . 53485 1 47 . 1 . 1 71 71 ILE CA C 13 60.43653503 0.1178573884 . 1 . . . . . 71 ILE CA . 53485 1 48 . 1 . 1 71 71 ILE CB C 13 45.05017571 0.07063552385 . 1 . . . . . 71 ILE CB . 53485 1 49 . 1 . 1 71 71 ILE CG1 C 13 31.3373395 0.1297188963 . 1 . . . . . 71 ILE CG1 . 53485 1 50 . 1 . 1 71 71 ILE CG2 C 13 14.83414018 0.04055804703 . 1 . . . . . 71 ILE CG2 . 53485 1 51 . 1 . 1 71 71 ILE CD1 C 13 16.83852764 0.06156832621 . 1 . . . . . 71 ILE CD1 . 53485 1 52 . 1 . 1 71 71 ILE N N 15 124.39388 0.1769693688 . 1 . . . . . 71 ILE N . 53485 1 53 . 1 . 1 72 72 HIS C C 13 172.3551061 0.07935792235 . 1 . . . . . 72 HIS C . 53485 1 54 . 1 . 1 72 72 HIS CA C 13 56.54363474 0.0686568235 . 1 . . . . . 72 HIS CA . 53485 1 55 . 1 . 1 72 72 HIS CB C 13 32.21644946 0.09457568632 . 1 . . . . . 72 HIS CB . 53485 1 56 . 1 . 1 72 72 HIS CG C 13 129.6183596 0.0811582778 . 1 . . . . . 72 HIS CG . 53485 1 57 . 1 . 1 72 72 HIS CD2 C 13 120.169943 0.1443497444 . 1 . . . . . 72 HIS CD2 . 53485 1 58 . 1 . 1 72 72 HIS CE1 C 13 134.5678428 0.1074547003 . 1 . . . . . 72 HIS CE1 . 53485 1 59 . 1 . 1 72 72 HIS N N 15 119.7237841 0.1704251655 . 1 . . . . . 72 HIS N . 53485 1 60 . 1 . 1 72 72 HIS ND1 N 15 182.1067097 0.06563554414 . 1 . . . . . 72 HIS ND1 . 53485 1 61 . 1 . 1 72 72 HIS NE2 N 15 175.3574164 0.2382246537 . 1 . . . . . 72 HIS NE2 . 53485 1 62 . 1 . 1 73 73 LEU C C 13 175.3465772 0.1177804304 . 1 . . . . . 73 LEU C . 53485 1 63 . 1 . 1 73 73 LEU CA C 13 52.56824463 0.1165389961 . 1 . . . . . 73 LEU CA . 53485 1 64 . 1 . 1 73 73 LEU CB C 13 43.48216775 0.08005030591 . 1 . . . . . 73 LEU CB . 53485 1 65 . 1 . 1 73 73 LEU CG C 13 26.92751875 0.05133640362 . 1 . . . . . 73 LEU CG . 53485 1 66 . 1 . 1 73 73 LEU CD1 C 13 23.35323025 0.2854604539 . 1 . . . . . 73 LEU CD1 . 53485 1 67 . 1 . 1 73 73 LEU CD2 C 13 22.06165287 0.04988124916 . 1 . . . . . 73 LEU CD2 . 53485 1 68 . 1 . 1 73 73 LEU N N 15 124.6900669 0.1871013538 . 1 . . . . . 73 LEU N . 53485 1 69 . 1 . 1 74 74 THR C C 13 172.9083565 0.1464237115 . 1 . . . . . 74 THR C . 53485 1 70 . 1 . 1 74 74 THR CA C 13 60.59750924 0.1604968825 . 1 . . . . . 74 THR CA . 53485 1 71 . 1 . 1 74 74 THR CB C 13 71.82837958 0.07834226305 . 1 . . . . . 74 THR CB . 53485 1 72 . 1 . 1 74 74 THR CG2 C 13 21.95711156 0.146927622 . 1 . . . . . 74 THR CG2 . 53485 1 73 . 1 . 1 74 74 THR N N 15 120.3160449 0.2825965309 . 1 . . . . . 74 THR N . 53485 1 74 . 1 . 1 75 75 LEU C C 13 174.7118586 0.123795156 . 1 . . . . . 75 LEU C . 53485 1 75 . 1 . 1 75 75 LEU CA C 13 53.56363917 0.1388680756 . 1 . . . . . 75 LEU CA . 53485 1 76 . 1 . 1 75 75 LEU CB C 13 43.98940033 0.06942316354 . 1 . . . . . 75 LEU CB . 53485 1 77 . 1 . 1 75 75 LEU CG C 13 27.93789284 0.09650250819 . 1 . . . . . 75 LEU CG . 53485 1 78 . 1 . 1 75 75 LEU CD1 C 13 22.09769644 0.0657941754 . 2 . . . . . 75 LEU CD1 . 53485 1 79 . 1 . 1 75 75 LEU N N 15 126.7563483 0.2663845296 . 1 . . . . . 75 LEU N . 53485 1 80 . 1 . 1 76 76 LYS C C 13 174.588794 0.11271852 . 1 . . . . . 76 LYS C . 53485 1 81 . 1 . 1 76 76 LYS CA C 13 53.71766086 0.147376382 . 1 . . . . . 76 LYS CA . 53485 1 82 . 1 . 1 76 76 LYS CB C 13 35.24913859 0.1156100826 . 1 . . . . . 76 LYS CB . 53485 1 83 . 1 . 1 76 76 LYS CG C 13 24.28495919 0.1863282537 . 1 . . . . . 76 LYS CG . 53485 1 84 . 1 . 1 76 76 LYS CD C 13 29.38967026 0.1416645521 . 1 . . . . . 76 LYS CD . 53485 1 85 . 1 . 1 76 76 LYS CE C 13 41.99552229 0.03937730734 . 1 . . . . . 76 LYS CE . 53485 1 86 . 1 . 1 76 76 LYS N N 15 123.5755717 0.1476955762 . 1 . . . . . 76 LYS N . 53485 1 87 . 1 . 1 76 76 LYS NZ N 15 32.94032948 0.03747620148 . 1 . . . . . 76 LYS NZ . 53485 1 88 . 1 . 1 77 77 VAL C C 13 175.6262098 0.1382192554 . 1 . . . . . 77 VAL C . 53485 1 89 . 1 . 1 77 77 VAL CA C 13 62.51219133 0.1713807813 . 1 . . . . . 77 VAL CA . 53485 1 90 . 1 . 1 77 77 VAL CB C 13 32.34020975 0.08214677716 . 1 . . . . . 77 VAL CB . 53485 1 91 . 1 . 1 77 77 VAL CG1 C 13 22.1420272 0.119606637 . 1 . . . . . 77 VAL CG1 . 53485 1 92 . 1 . 1 77 77 VAL CG2 C 13 21.29242746 0.1082916821 . 1 . . . . . 77 VAL CG2 . 53485 1 93 . 1 . 1 77 77 VAL N N 15 123.047186 0.154119047 . 1 . . . . . 77 VAL N . 53485 1 94 . 1 . 1 78 78 VAL C C 13 174.4677744 0.1007622322 . 1 . . . . . 78 VAL C . 53485 1 95 . 1 . 1 78 78 VAL CA C 13 62.14789186 0.189790059 . 1 . . . . . 78 VAL CA . 53485 1 96 . 1 . 1 78 78 VAL CB C 13 30.96244415 0.1296305538 . 1 . . . . . 78 VAL CB . 53485 1 97 . 1 . 1 78 78 VAL CG1 C 13 21.24510858 0.1116578058 . 2 . . . . . 78 VAL CG1 . 53485 1 98 . 1 . 1 78 78 VAL N N 15 131.7501718 0.2241054387 . 1 . . . . . 78 VAL N . 53485 1 stop_ save_