###################################
# 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 27764
_Assigned_chem_shift_list.ID 1
_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' . . . 27764 1
2 '3D HNCACB' . . . 27764 1
3 '3D CBCA(CO)NH' . . . 27764 1
4 '3D HNCO' . . . 27764 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 $TOPSPIN . . 27764 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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 2 2 GLU C C 13 176.321 . . . . . . . . 570 E C . 27764 1
2 . 1 1 2 2 GLU CA C 13 56.530 . . . . . . . . 570 E CA . 27764 1
3 . 1 1 2 2 GLU CB C 13 30.518 . . . . . . . . 570 E CB . 27764 1
4 . 1 1 3 3 PHE H H 1 8.541 . . . . . . . . 571 F H . 27764 1
5 . 1 1 3 3 PHE C C 13 176.451 . . . . . . . . 571 F C . 27764 1
6 . 1 1 3 3 PHE CA C 13 58.023 . . . . . . . . 571 F CA . 27764 1
7 . 1 1 3 3 PHE CB C 13 39.441 . . . . . . . . 571 F CB . 27764 1
8 . 1 1 3 3 PHE N N 15 121.385 . . . . . . . . 571 F N . 27764 1
9 . 1 1 4 4 GLY H H 1 8.348 . . . . . . . . 572 G H . 27764 1
10 . 1 1 4 4 GLY C C 13 173.868 . . . . . . . . 572 G C . 27764 1
11 . 1 1 4 4 GLY CA C 13 45.288 . . . . . . . . 572 G CA . 27764 1
12 . 1 1 4 4 GLY N N 15 111.186 . . . . . . . . 572 G N . 27764 1
13 . 1 1 5 5 ALA H H 1 8.088 . . . . . . . . 573 A H . 27764 1
14 . 1 1 5 5 ALA C C 13 177.586 . . . . . . . . 573 A C . 27764 1
15 . 1 1 5 5 ALA CB C 13 19.398 . . . . . . . . 573 A CB . 27764 1
16 . 1 1 5 5 ALA N N 15 123.943 . . . . . . . . 573 A N . 27764 1
17 . 1 1 6 6 ALA H H 1 8.294 . . . . . . . . 574 A H . 27764 1
18 . 1 1 6 6 ALA C C 13 177.528 . . . . . . . . 574 A C . 27764 1
19 . 1 1 6 6 ALA CA C 13 52.572 . . . . . . . . 574 A CA . 27764 1
20 . 1 1 6 6 ALA CB C 13 19.212 . . . . . . . . 574 A CB . 27764 1
21 . 1 1 6 6 ALA N N 15 122.762 . . . . . . . . 574 A N . 27764 1
22 . 1 1 7 7 ASN H H 1 8.328 . . . . . . . . 575 N H . 27764 1
23 . 1 1 7 7 ASN C C 13 174.152 . . . . . . . . 575 N C . 27764 1
24 . 1 1 7 7 ASN CA C 13 53.317 . . . . . . . . 575 N CA . 27764 1
25 . 1 1 7 7 ASN CB C 13 38.876 . . . . . . . . 575 N CB . 27764 1
26 . 1 1 7 7 ASN N N 15 117.863 . . . . . . . . 575 N N . 27764 1
27 . 1 1 8 8 ARG H H 1 7.836 . . . . . . . . 576 R H . 27764 1
28 . 1 1 8 8 ARG CA C 13 57.628 . . . . . . . . 576 R CA . 27764 1
29 . 1 1 8 8 ARG CB C 13 31.452 . . . . . . . . 576 R CB . 27764 1
30 . 1 1 8 8 ARG N N 15 125.890 . . . . . . . . 576 R N . 27764 1
31 . 1 1 10 10 LEU C C 13 177.507 . . . . . . . . 578 L C . 27764 1
32 . 1 1 10 10 LEU CA C 13 55.675 . . . . . . . . 578 L CA . 27764 1
33 . 1 1 10 10 LEU CB C 13 42.356 . . . . . . . . 578 L CB . 27764 1
34 . 1 1 11 11 THR H H 1 8.261 . . . . . . . . 579 T H . 27764 1
35 . 1 1 11 11 THR C C 13 174.588 . . . . . . . . 579 T C . 27764 1
36 . 1 1 11 11 THR CA C 13 62.054 . . . . . . . . 579 T CA . 27764 1
37 . 1 1 11 11 THR CB C 13 69.764 . . . . . . . . 579 T CB . 27764 1
38 . 1 1 11 11 THR N N 15 116.204 . . . . . . . . 579 T N . 27764 1
39 . 1 1 12 12 GLU H H 1 8.313 . . . . . . . . 580 E H . 27764 1
40 . 1 1 12 12 GLU C C 13 176.674 . . . . . . . . 580 E C . 27764 1
41 . 1 1 12 12 GLU CA C 13 56.828 . . . . . . . . 580 E CA . 27764 1
42 . 1 1 12 12 GLU CB C 13 30.267 . . . . . . . . 580 E CB . 27764 1
43 . 1 1 12 12 GLU N N 15 123.253 . . . . . . . . 580 E N . 27764 1
44 . 1 1 13 13 GLY H H 1 8.414 . . . . . . . . 581 G H . 27764 1
45 . 1 1 13 13 GLY C C 13 173.672 . . . . . . . . 581 G C . 27764 1
46 . 1 1 13 13 GLY CA C 13 45.243 . . . . . . . . 581 G CA . 27764 1
47 . 1 1 13 13 GLY N N 15 110.005 . . . . . . . . 581 G N . 27764 1
48 . 1 1 14 14 PHE H H 1 8.011 . . . . . . . . 582 F H . 27764 1
49 . 1 1 14 14 PHE C C 13 175.442 . . . . . . . . 582 F C . 27764 1
50 . 1 1 14 14 PHE CA C 13 57.761 . . . . . . . . 582 F CA . 27764 1
51 . 1 1 14 14 PHE CB C 13 39.772 . . . . . . . . 582 F CB . 27764 1
52 . 1 1 14 14 PHE N N 15 120.112 . . . . . . . . 582 F N . 27764 1
53 . 1 1 15 15 VAL H H 1 8.078 . . . . . . . . 583 V H . 27764 1
54 . 1 1 15 15 VAL C C 13 175.543 . . . . . . . . 583 V C . 27764 1
55 . 1 1 15 15 VAL CA C 13 62.160 . . . . . . . . 583 V CA . 27764 1
56 . 1 1 15 15 VAL CB C 13 32.977 . . . . . . . . 583 V CB . 27764 1
57 . 1 1 15 15 VAL N N 15 123.109 . . . . . . . . 583 V N . 27764 1
58 . 1 1 16 16 LEU H H 1 8.254 . . . . . . . . 584 L H . 27764 1
59 . 1 1 16 16 LEU C C 13 176.942 . . . . . . . . 584 L C . 27764 1
60 . 1 1 16 16 LEU CA C 13 55.215 . . . . . . . . 584 L CA . 27764 1
61 . 1 1 16 16 LEU CB C 13 42.580 . . . . . . . . 584 L CB . 27764 1
62 . 1 1 16 16 LEU N N 15 126.426 . . . . . . . . 584 L N . 27764 1
63 . 1 1 17 17 ASP H H 1 8.379 . . . . . . . . 585 D H . 27764 1
64 . 1 1 17 17 ASP C C 13 176.505 . . . . . . . . 585 D C . 27764 1
65 . 1 1 17 17 ASP CA C 13 54.533 . . . . . . . . 585 D CA . 27764 1
66 . 1 1 17 17 ASP CB C 13 41.100 . . . . . . . . 585 D CB . 27764 1
67 . 1 1 17 17 ASP N N 15 121.990 . . . . . . . . 585 D N . 27764 1
68 . 1 1 18 18 THR H H 1 8.038 . . . . . . . . 586 T H . 27764 1
69 . 1 1 18 18 THR C C 13 174.789 . . . . . . . . 586 T C . 27764 1
70 . 1 1 18 18 THR CA C 13 61.994 . . . . . . . . 586 T CA . 27764 1
71 . 1 1 18 18 THR CB C 13 69.737 . . . . . . . . 586 T CB . 27764 1
72 . 1 1 18 18 THR N N 15 113.765 . . . . . . . . 586 T N . 27764 1
73 . 1 1 19 19 MET H H 1 8.347 . . . . . . . . 587 M H . 27764 1
74 . 1 1 19 19 MET C C 13 175.951 . . . . . . . . 587 M C . 27764 1
75 . 1 1 19 19 MET CA C 13 55.719 . . . . . . . . 587 M CA . 27764 1
76 . 1 1 19 19 MET CB C 13 32.531 . . . . . . . . 587 M CB . 27764 1
77 . 1 1 19 19 MET N N 15 122.016 . . . . . . . . 587 M N . 27764 1
78 . 1 1 20 20 ASN H H 1 8.375 . . . . . . . . 588 N H . 27764 1
79 . 1 1 20 20 ASN C C 13 174.875 . . . . . . . . 588 N C . 27764 1
80 . 1 1 20 20 ASN CA C 13 54.496 . . . . . . . . 588 N CA . 27764 1
81 . 1 1 20 20 ASN CB C 13 39.332 . . . . . . . . 588 N CB . 27764 1
82 . 1 1 20 20 ASN N N 15 119.811 . . . . . . . . 588 N N . 27764 1
83 . 1 1 21 21 ASP H H 1 8.312 . . . . . . . . 589 D H . 27764 1
84 . 1 1 21 21 ASP C C 13 176.528 . . . . . . . . 589 D C . 27764 1
85 . 1 1 21 21 ASP CA C 13 54.523 . . . . . . . . 589 D CA . 27764 1
86 . 1 1 21 21 ASP CB C 13 41.367 . . . . . . . . 589 D CB . 27764 1
87 . 1 1 21 21 ASP N N 15 121.375 . . . . . . . . 589 D N . 27764 1
88 . 1 1 22 22 SEP H H 1 8.688 . . . . . . . . 590 S H . 27764 1
89 . 1 1 22 22 SEP C C 13 174.525 . . . . . . . . 590 S C . 27764 1
90 . 1 1 22 22 SEP CA C 13 60.846 . . . . . . . . 590 S CA . 27764 1
91 . 1 1 22 22 SEP CB C 13 68.509 . . . . . . . . 590 S CB . 27764 1
92 . 1 1 22 22 SEP N N 15 116.489 . . . . . . . . 590 S N . 27764 1
93 . 1 1 23 23 LEU H H 1 8.437 . . . . . . . . 591 L H . 27764 1
94 . 1 1 23 23 LEU C C 13 178.029 . . . . . . . . 591 L C . 27764 1
95 . 1 1 23 23 LEU CA C 13 56.411 . . . . . . . . 591 L CA . 27764 1
96 . 1 1 23 23 LEU CB C 13 41.820 . . . . . . . . 591 L CB . 27764 1
97 . 1 1 23 23 LEU N N 15 123.720 . . . . . . . . 591 L N . 27764 1
98 . 1 1 24 24 SER H H 1 8.116 . . . . . . . . 592 S H . 27764 1
99 . 1 1 24 24 SER C C 13 173.660 . . . . . . . . 592 S C . 27764 1
100 . 1 1 24 24 SER CA C 13 59.179 . . . . . . . . 592 S CA . 27764 1
101 . 1 1 24 24 SER CB C 13 63.614 . . . . . . . . 592 S CB . 27764 1
102 . 1 1 24 24 SER N N 15 115.327 . . . . . . . . 592 S N . 27764 1
103 . 1 1 25 25 LYS H H 1 7.844 . . . . . . . . 593 K H . 27764 1
104 . 1 1 25 25 LYS C C 13 176.383 . . . . . . . . 593 K C . 27764 1
105 . 1 1 25 25 LYS CA C 13 57.045 . . . . . . . . 593 K CA . 27764 1
106 . 1 1 25 25 LYS CB C 13 33.395 . . . . . . . . 593 K CB . 27764 1
107 . 1 1 25 25 LYS N N 15 128.236 . . . . . . . . 593 K N . 27764 1
108 . 1 1 26 26 ILE H H 1 7.883 . . . . . . . . 594 I H . 27764 1
109 . 1 1 26 26 ILE C C 13 176.233 . . . . . . . . 594 I C . 27764 1
110 . 1 1 26 26 ILE CA C 13 61.398 . . . . . . . . 594 I CA . 27764 1
111 . 1 1 26 26 ILE CB C 13 38.511 . . . . . . . . 594 I CB . 27764 1
112 . 1 1 26 26 ILE N N 15 120.866 . . . . . . . . 594 I N . 27764 1
113 . 1 1 27 27 LEU H H 1 8.218 . . . . . . . . 595 L H . 27764 1
114 . 1 1 27 27 LEU C C 13 176.496 . . . . . . . . 595 L C . 27764 1
115 . 1 1 27 27 LEU CA C 13 55.217 . . . . . . . . 595 L CA . 27764 1
116 . 1 1 27 27 LEU CB C 13 42.323 . . . . . . . . 595 L CB . 27764 1
117 . 1 1 27 27 LEU N N 15 126.136 . . . . . . . . 595 L N . 27764 1
118 . 1 1 28 28 VAL H H 1 8.206 . . . . . . . . 596 V H . 27764 1
119 . 1 1 28 28 VAL CA C 13 61.940 . . . . . . . . 596 V CA . 27764 1
120 . 1 1 28 28 VAL CB C 13 33.066 . . . . . . . . 596 V CB . 27764 1
121 . 1 1 28 28 VAL N N 15 121.787 . . . . . . . . 596 V N . 27764 1
122 . 1 1 29 29 ASP H H 1 8.376 . . . . . . . . 597 D H . 27764 1
123 . 1 1 29 29 ASP CA C 13 54.147 . . . . . . . . 597 D CA . 27764 1
124 . 1 1 29 29 ASP CB C 13 41.082 . . . . . . . . 597 D CB . 27764 1
125 . 1 1 29 29 ASP N N 15 124.252 . . . . . . . . 597 D N . 27764 1
126 . 1 1 30 30 ILE H H 1 8.032 . . . . . . . . 598 I H . 27764 1
127 . 1 1 30 30 ILE C C 13 176.057 . . . . . . . . 598 I C . 27764 1
128 . 1 1 30 30 ILE CA C 13 61.100 . . . . . . . . 598 I CA . 27764 1
129 . 1 1 30 30 ILE CB C 13 39.048 . . . . . . . . 598 I CB . 27764 1
130 . 1 1 30 30 ILE N N 15 120.927 . . . . . . . . 598 I N . 27764 1
131 . 1 1 31 31 SEP H H 1 8.589 . . . . . . . . 599 S H . 27764 1
132 . 1 1 31 31 SEP C C 13 174.059 . . . . . . . . 599 S C . 27764 1
133 . 1 1 31 31 SEP CA C 13 57.164 . . . . . . . . 599 S CA . 27764 1
134 . 1 1 31 31 SEP CB C 13 66.190 . . . . . . . . 599 S CB . 27764 1
135 . 1 1 31 31 SEP N N 15 119.535 . . . . . . . . 599 S N . 27764 1
136 . 1 1 32 32 PHE H H 1 8.390 . . . . . . . . 600 F H . 27764 1
137 . 1 1 32 32 PHE C C 13 175.961 . . . . . . . . 600 F C . 27764 1
138 . 1 1 32 32 PHE CA C 13 58.138 . . . . . . . . 600 F CA . 27764 1
139 . 1 1 32 32 PHE CB C 13 39.621 . . . . . . . . 600 F CB . 27764 1
140 . 1 1 32 32 PHE N N 15 122.887 . . . . . . . . 600 F N . 27764 1
141 . 1 1 33 33 SER H H 1 8.385 . . . . . . . . 601 S H . 27764 1
142 . 1 1 33 33 SER C C 13 175.000 . . . . . . . . 601 S C . 27764 1
143 . 1 1 33 33 SER CA C 13 58.904 . . . . . . . . 601 S CA . 27764 1
144 . 1 1 33 33 SER CB C 13 63.820 . . . . . . . . 601 S CB . 27764 1
145 . 1 1 33 33 SER N N 15 118.616 . . . . . . . . 601 S N . 27764 1
146 . 1 1 34 34 GLY H H 1 7.926 . . . . . . . . 602 G H . 27764 1
147 . 1 1 34 34 GLY C C 13 173.952 . . . . . . . . 602 G C . 27764 1
148 . 1 1 34 34 GLY CA C 13 45.344 . . . . . . . . 602 G CA . 27764 1
149 . 1 1 34 34 GLY N N 15 110.377 . . . . . . . . 602 G N . 27764 1
150 . 1 1 35 35 LEU H H 1 8.014 . . . . . . . . 603 L H . 27764 1
151 . 1 1 35 35 LEU C C 13 177.547 . . . . . . . . 603 L C . 27764 1
152 . 1 1 35 35 LEU CA C 13 55.273 . . . . . . . . 603 L CA . 27764 1
153 . 1 1 35 35 LEU CB C 13 42.415 . . . . . . . . 603 L CB . 27764 1
154 . 1 1 35 35 LEU N N 15 121.293 . . . . . . . . 603 L N . 27764 1
155 . 1 1 36 36 GLU H H 1 8.526 . . . . . . . . 604 E H . 27764 1
156 . 1 1 36 36 GLU C C 13 176.247 . . . . . . . . 604 E C . 27764 1
157 . 1 1 36 36 GLU CA C 13 56.794 . . . . . . . . 604 E CA . 27764 1
158 . 1 1 36 36 GLU CB C 13 30.307 . . . . . . . . 604 E CB . 27764 1
159 . 1 1 36 36 GLU N N 15 121.340 . . . . . . . . 604 E N . 27764 1
160 . 1 1 37 37 ASP H H 1 8.414 . . . . . . . . 605 D H . 27764 1
161 . 1 1 37 37 ASP C C 13 176.429 . . . . . . . . 605 D C . 27764 1
162 . 1 1 37 37 ASP CA C 13 54.677 . . . . . . . . 605 D CA . 27764 1
163 . 1 1 37 37 ASP CB C 13 41.103 . . . . . . . . 605 D CB . 27764 1
164 . 1 1 37 37 ASP N N 15 121.186 . . . . . . . . 605 D N . 27764 1
165 . 1 1 38 38 GLU H H 1 8.358 . . . . . . . . 606 E H . 27764 1
166 . 1 1 38 38 GLU CA C 13 56.796 . . . . . . . . 606 E CA . 27764 1
167 . 1 1 38 38 GLU CB C 13 30.301 . . . . . . . . 606 E CB . 27764 1
168 . 1 1 38 38 GLU N N 15 121.464 . . . . . . . . 606 E N . 27764 1
169 . 1 1 39 39 ASP H H 1 8.304 . . . . . . . . 607 D H . 27764 1
170 . 1 1 39 39 ASP C C 13 176.568 . . . . . . . . 607 D C . 27764 1
171 . 1 1 39 39 ASP CA C 13 54.431 . . . . . . . . 607 D CA . 27764 1
172 . 1 1 39 39 ASP CB C 13 41.110 . . . . . . . . 607 D CB . 27764 1
173 . 1 1 39 39 ASP N N 15 121.020 . . . . . . . . 607 D N . 27764 1
174 . 1 1 40 40 LEU H H 1 8.236 . . . . . . . . 608 L H . 27764 1
175 . 1 1 40 40 LEU C C 13 178.302 . . . . . . . . 608 L C . 27764 1
176 . 1 1 40 40 LEU CA C 13 55.378 . . . . . . . . 608 L CA . 27764 1
177 . 1 1 40 40 LEU CB C 13 41.899 . . . . . . . . 608 L CB . 27764 1
178 . 1 1 40 40 LEU N N 15 123.165 . . . . . . . . 608 L N . 27764 1
179 . 1 1 41 41 GLY H H 1 8.438 . . . . . . . . 609 G H . 27764 1
180 . 1 1 41 41 GLY C C 13 174.718 . . . . . . . . 609 G C . 27764 1
181 . 1 1 41 41 GLY CA C 13 45.663 . . . . . . . . 609 G CA . 27764 1
182 . 1 1 41 41 GLY N N 15 108.808 . . . . . . . . 609 G N . 27764 1
183 . 1 1 42 42 MET H H 1 8.179 . . . . . . . . 610 M H . 27764 1
184 . 1 1 42 42 MET C C 13 176.909 . . . . . . . . 610 M C . 27764 1
185 . 1 1 42 42 MET CA C 13 55.702 . . . . . . . . 610 M CA . 27764 1
186 . 1 1 42 42 MET CB C 13 32.596 . . . . . . . . 610 M CB . 27764 1
187 . 1 1 42 42 MET N N 15 119.378 . . . . . . . . 610 M N . 27764 1
188 . 1 1 43 43 GLY H H 1 8.435 . . . . . . . . 611 G H . 27764 1
189 . 1 1 43 43 GLY C C 13 173.847 . . . . . . . . 611 G C . 27764 1
190 . 1 1 43 43 GLY CA C 13 45.434 . . . . . . . . 611 G CA . 27764 1
191 . 1 1 43 43 GLY N N 15 109.122 . . . . . . . . 611 G N . 27764 1
192 . 1 1 44 44 ASN H H 1 8.239 . . . . . . . . 612 N H . 27764 1
193 . 1 1 44 44 ASN CA C 13 53.405 . . . . . . . . 612 N CA . 27764 1
194 . 1 1 44 44 ASN CB C 13 38.912 . . . . . . . . 612 N CB . 27764 1
195 . 1 1 44 44 ASN N N 15 118.758 . . . . . . . . 612 N N . 27764 1
196 . 1 1 45 45 ILE H H 1 8.036 . . . . . . . . 613 I H . 27764 1
197 . 1 1 45 45 ILE C C 13 176.386 . . . . . . . . 613 I C . 27764 1
198 . 1 1 45 45 ILE N N 15 120.959 . . . . . . . . 613 I N . 27764 1
199 . 1 1 46 46 SER H H 1 8.843 . . . . . . . . 614 S H . 27764 1
200 . 1 1 46 46 SER CA C 13 57.549 . . . . . . . . 614 S CA . 27764 1
201 . 1 1 46 46 SER CB C 13 65.961 . . . . . . . . 614 S CB . 27764 1
202 . 1 1 46 46 SER N N 15 117.337 . . . . . . . . 614 S N . 27764 1
203 . 1 1 47 47 TRP H H 1 8.373 . . . . . . . . 615 W H . 27764 1
204 . 1 1 47 47 TRP HE1 H 1 10.113 . . . . . . . . 615 W HE1 . 27764 1
205 . 1 1 47 47 TRP C C 13 176.770 . . . . . . . . 615 W C . 27764 1
206 . 1 1 47 47 TRP CA C 13 58.024 . . . . . . . . 615 W CA . 27764 1
207 . 1 1 47 47 TRP CB C 13 29.400 . . . . . . . . 615 W CB . 27764 1
208 . 1 1 47 47 TRP N N 15 124.934 . . . . . . . . 615 W N . 27764 1
209 . 1 1 48 48 SEP H H 1 8.058 . . . . . . . . 616 S H . 27764 1
210 . 1 1 48 48 SEP C C 13 174.998 . . . . . . . . 616 S C . 27764 1
211 . 1 1 48 48 SEP CA C 13 59.493 . . . . . . . . 616 S CA . 27764 1
212 . 1 1 48 48 SEP CB C 13 63.293 . . . . . . . . 616 S CB . 27764 1
213 . 1 1 48 48 SEP N N 15 116.610 . . . . . . . . 616 S N . 27764 1
214 . 1 1 49 49 GLN H H 1 7.984 . . . . . . . . 617 Q H . 27764 1
215 . 1 1 49 49 GLN CA C 13 56.616 . . . . . . . . 617 Q CA . 27764 1
216 . 1 1 49 49 GLN CB C 13 32.923 . . . . . . . . 617 Q CB . 27764 1
217 . 1 1 49 49 GLN N N 15 122.132 . . . . . . . . 617 Q N . 27764 1
218 . 1 1 50 50 PHE C C 13 174.925 . . . . . . . . 618 F C . 27764 1
219 . 1 1 50 50 PHE CA C 13 57.654 . . . . . . . . 618 F CA . 27764 1
220 . 1 1 50 50 PHE CB C 13 39.575 . . . . . . . . 618 F CB . 27764 1
221 . 1 1 51 51 ILE H H 1 7.915 . . . . . . . . 619 I H . 27764 1
222 . 1 1 51 51 ILE CA C 13 58.179 . . . . . . . . 619 I CA . 27764 1
223 . 1 1 51 51 ILE CB C 13 38.601 . . . . . . . . 619 I CB . 27764 1
224 . 1 1 51 51 ILE N N 15 125.718 . . . . . . . . 619 I N . 27764 1
225 . 1 1 52 52 PRO C C 13 176.637 . . . . . . . . 620 P C . 27764 1
226 . 1 1 52 52 PRO CA C 13 63.255 . . . . . . . . 620 P CA . 27764 1
227 . 1 1 52 52 PRO CB C 13 32.124 . . . . . . . . 620 P CB . 27764 1
228 . 1 1 53 53 GLU H H 1 8.409 . . . . . . . . 621 E H . 27764 1
229 . 1 1 53 53 GLU C C 13 176.239 . . . . . . . . 621 E C . 27764 1
230 . 1 1 53 53 GLU CA C 13 56.537 . . . . . . . . 621 E CA . 27764 1
231 . 1 1 53 53 GLU CB C 13 30.441 . . . . . . . . 621 E CB . 27764 1
232 . 1 1 53 53 GLU N N 15 120.697 . . . . . . . . 621 E N . 27764 1
233 . 1 1 54 54 LEU H H 1 8.252 . . . . . . . . 622 L H . 27764 1
234 . 1 1 54 54 LEU C C 13 176.16 . . . . . . . . 622 L C . 27764 1
235 . 1 1 54 54 LEU CA C 13 55.239 . . . . . . . . 622 L CA . 27764 1
236 . 1 1 54 54 LEU CB C 13 42.177 . . . . . . . . 622 L CB . 27764 1
237 . 1 1 54 54 LEU N N 15 124.575 . . . . . . . . 622 L N . 27764 1
238 . 1 1 55 55 LYS H H 1 7.877 . . . . . . . . 623 K H . 27764 1
239 . 1 1 55 55 LYS CA C 13 57.554 . . . . . . . . 623 K CA . 27764 1
240 . 1 1 55 55 LYS CB C 13 33.850 . . . . . . . . 623 K CB . 27764 1
241 . 1 1 55 55 LYS N N 15 127.865 . . . . . . . . 623 K N . 27764 1
stop_
save_
###################################
# 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_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 27764
_Assigned_chem_shift_list.ID 2
_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' . . . 27764 2
2 '3D HNCACB' . . . 27764 2
3 '3D CBCA(CO)NH' . . . 27764 2
4 '3D HNCO' . . . 27764 2
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 $TOPSPIN . . 27764 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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 11 11 THR H H 1 8.184 . . . . . . . . 579 T H . 27764 2
2 . 1 1 11 11 THR CA C 13 62.062 . . . . . . . . 579 T CA . 27764 2
3 . 1 1 11 11 THR CB C 13 69.787 . . . . . . . . 579 T CB . 27764 2
4 . 1 1 11 11 THR N N 15 114.594 . . . . . . . . 579 T N . 27764 2
5 . 1 1 23 23 LEU H H 1 8.212 . . . . . . . . 591 L H . 27764 2
6 . 1 1 23 23 LEU C C 13 177.678 . . . . . . . . 591 L C . 27764 2
7 . 1 1 23 23 LEU CA C 13 55.773 . . . . . . . . 591 L CA . 27764 2
8 . 1 1 23 23 LEU CB C 13 42.054 . . . . . . . . 591 L CB . 27764 2
9 . 1 1 23 23 LEU N N 15 118.886 . . . . . . . . 591 L N . 27764 2
10 . 1 1 24 24 SER H H 1 8.101 . . . . . . . . 592 S H . 27764 2
11 . 1 1 24 24 SER CA C 13 58.655 . . . . . . . . 592 S CA . 27764 2
12 . 1 1 24 24 SER CB C 13 63.717 . . . . . . . . 592 S CB . 27764 2
13 . 1 1 24 24 SER N N 15 116.489 . . . . . . . . 592 S N . 27764 2
14 . 1 1 28 28 VAL H H 1 7.975 . . . . . . . . 596 V H . 27764 2
15 . 1 1 28 28 VAL CA C 13 62.082 . . . . . . . . 596 V CA . 27764 2
16 . 1 1 28 28 VAL CB C 13 33.001 . . . . . . . . 596 V CB . 27764 2
17 . 1 1 28 28 VAL N N 15 120.580 . . . . . . . . 596 V N . 27764 2
stop_
save_
###################################
# 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_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID 27764
_Assigned_chem_shift_list.ID 3
_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' . . . 27764 3
2 '3D HNCACB' . . . 27764 3
3 '3D CBCA(CO)NH' . . . 27764 3
4 '3D HNCO' . . . 27764 3
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 $TOPSPIN . . 27764 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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 11 11 THR H H 1 8.063 . . . . . . . . 579 T H . 27764 3
2 . 1 1 11 11 THR CA C 13 62.276 . . . . . . . . 579 T CA . 27764 3
3 . 1 1 11 11 THR CB C 13 69.713 . . . . . . . . 579 T CB . 27764 3
4 . 1 1 11 11 THR N N 15 114.548 . . . . . . . . 579 T N . 27764 3
stop_
save_