data_25490
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 25490
_Entry.PDB_ID 2MZK
save_
save_delta_chem_shifts
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts
_Entity_delta_chem_shifts.Model_type single
_Entity_delta_chem_shifts.Entry_ID 25490
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Entity_delta_chem_shifts_ID
_Delta_CS.Conformer_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Corrected_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entry_ID
1 1 1 . 1 1 13 13 ALA N N 13 119.950 119.950 123.786 -3.836 25490
2 1 1 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.326 0.752 25490
3 1 1 . 1 1 13 13 ALA C C 13 180.610 180.610 177.323 3.287 25490
4 1 1 . 1 1 13 13 ALA CA C 13 54.872 54.872 53.056 1.816 25490
5 1 1 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.154 -0.272 25490
6 1 1 . 1 1 13 13 ALA H H 13 7.893 7.893 7.114 0.779 25490
7 1 1 . 1 1 17 17 ALA N N 17 120.700 120.700 122.543 -1.843 25490
8 1 1 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.340 -0.143 25490
9 1 1 . 1 1 17 17 ALA C C 17 178.610 178.610 176.980 1.630 25490
10 1 1 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.324 1.418 25490
11 1 1 . 1 1 17 17 ALA CB C 17 18.506 18.506 19.941 -1.435 25490
12 1 1 . 1 1 17 17 ALA H H 17 7.727 7.727 8.158 -0.431 25490
13 1 2 . 1 1 13 13 ALA N N 13 119.950 119.950 123.563 -3.613 25490
14 1 2 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.485 0.593 25490
15 1 2 . 1 1 13 13 ALA C C 13 180.610 180.610 177.165 3.445 25490
16 1 2 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.472 2.400 25490
17 1 2 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.281 -0.399 25490
18 1 2 . 1 1 13 13 ALA H H 13 7.893 7.893 7.222 0.671 25490
19 1 2 . 1 1 17 17 ALA N N 17 120.700 120.700 121.629 -0.929 25490
20 1 2 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.360 -0.163 25490
21 1 2 . 1 1 17 17 ALA C C 17 178.610 178.610 177.006 1.604 25490
22 1 2 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.447 1.295 25490
23 1 2 . 1 1 17 17 ALA CB C 17 18.506 18.506 20.156 -1.650 25490
24 1 2 . 1 1 17 17 ALA H H 17 7.727 7.727 8.203 -0.476 25490
25 1 3 . 1 1 13 13 ALA N N 13 119.950 119.950 124.324 -4.374 25490
26 1 3 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.601 0.477 25490
27 1 3 . 1 1 13 13 ALA C C 13 180.610 180.610 177.226 3.384 25490
28 1 3 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.638 2.234 25490
29 1 3 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.600 -0.718 25490
30 1 3 . 1 1 13 13 ALA H H 13 7.893 7.893 8.280 -0.387 25490
31 1 3 . 1 1 17 17 ALA N N 17 120.700 120.700 122.382 -1.682 25490
32 1 3 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.303 -0.106 25490
33 1 3 . 1 1 17 17 ALA C C 17 178.610 178.610 177.362 1.248 25490
34 1 3 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.710 1.032 25490
35 1 3 . 1 1 17 17 ALA CB C 17 18.506 18.506 20.029 -1.523 25490
36 1 3 . 1 1 17 17 ALA H H 17 7.727 7.727 8.278 -0.551 25490
37 1 4 . 1 1 13 13 ALA N N 13 119.950 119.950 124.414 -4.464 25490
38 1 4 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.664 0.414 25490
39 1 4 . 1 1 13 13 ALA C C 13 180.610 180.610 177.233 3.377 25490
40 1 4 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.456 2.416 25490
41 1 4 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.634 -0.752 25490
42 1 4 . 1 1 13 13 ALA H H 13 7.893 7.893 8.342 -0.449 25490
43 1 4 . 1 1 17 17 ALA N N 17 120.700 120.700 122.241 -1.541 25490
44 1 4 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.375 -0.178 25490
45 1 4 . 1 1 17 17 ALA C C 17 178.610 178.610 176.918 1.692 25490
46 1 4 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.356 1.386 25490
47 1 4 . 1 1 17 17 ALA CB C 17 18.506 18.506 20.122 -1.616 25490
48 1 4 . 1 1 17 17 ALA H H 17 7.727 7.727 8.301 -0.574 25490
49 1 5 . 1 1 13 13 ALA N N 13 119.950 119.950 123.919 -3.969 25490
50 1 5 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.498 0.581 25490
51 1 5 . 1 1 13 13 ALA C C 13 180.610 180.610 177.263 3.347 25490
52 1 5 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.548 2.324 25490
53 1 5 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.272 -0.390 25490
54 1 5 . 1 1 13 13 ALA H H 13 7.893 7.893 7.258 0.635 25490
55 1 5 . 1 1 17 17 ALA N N 17 120.700 120.700 122.254 -1.554 25490
56 1 5 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.330 -0.133 25490
57 1 5 . 1 1 17 17 ALA C C 17 178.610 178.610 176.919 1.691 25490
58 1 5 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.316 1.427 25490
59 1 5 . 1 1 17 17 ALA CB C 17 18.506 18.506 20.072 -1.566 25490
60 1 5 . 1 1 17 17 ALA H H 17 7.727 7.727 8.261 -0.534 25490
61 1 6 . 1 1 13 13 ALA N N 13 119.950 119.950 124.428 -4.478 25490
62 1 6 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.662 0.416 25490
63 1 6 . 1 1 13 13 ALA C C 13 180.610 180.610 177.221 3.389 25490
64 1 6 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.411 2.461 25490
65 1 6 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.657 -0.775 25490
66 1 6 . 1 1 13 13 ALA H H 13 7.893 7.893 8.352 -0.459 25490
67 1 6 . 1 1 17 17 ALA N N 17 120.700 120.700 122.473 -1.773 25490
68 1 6 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.367 -0.170 25490
69 1 6 . 1 1 17 17 ALA C C 17 178.610 178.610 176.938 1.672 25490
70 1 6 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.360 1.382 25490
71 1 6 . 1 1 17 17 ALA CB C 17 18.506 18.506 19.757 -1.251 25490
72 1 6 . 1 1 17 17 ALA H H 17 7.727 7.727 8.318 -0.591 25490
73 1 7 . 1 1 13 13 ALA N N 13 119.950 119.950 124.415 -4.465 25490
74 1 7 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.615 0.463 25490
75 1 7 . 1 1 13 13 ALA C C 13 180.610 180.610 177.211 3.399 25490
76 1 7 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.550 2.322 25490
77 1 7 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.567 -0.685 25490
78 1 7 . 1 1 13 13 ALA H H 13 7.893 7.893 8.325 -0.432 25490
79 1 7 . 1 1 17 17 ALA N N 17 120.700 120.700 122.107 -1.407 25490
80 1 7 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.393 -0.196 25490
81 1 7 . 1 1 17 17 ALA C C 17 178.610 178.610 177.049 1.561 25490
82 1 7 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.382 1.360 25490
83 1 7 . 1 1 17 17 ALA CB C 17 18.506 18.506 19.882 -1.376 25490
84 1 7 . 1 1 17 17 ALA H H 17 7.727 7.727 8.392 -0.665 25490
85 1 8 . 1 1 13 13 ALA N N 13 119.950 119.950 124.286 -4.336 25490
86 1 8 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.572 0.506 25490
87 1 8 . 1 1 13 13 ALA C C 13 180.610 180.610 177.196 3.414 25490
88 1 8 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.610 2.262 25490
89 1 8 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.584 -0.702 25490
90 1 8 . 1 1 13 13 ALA H H 13 7.893 7.893 8.306 -0.413 25490
91 1 8 . 1 1 17 17 ALA N N 17 120.700 120.700 122.404 -1.704 25490
92 1 8 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.399 -0.202 25490
93 1 8 . 1 1 17 17 ALA C C 17 178.610 178.610 176.716 1.894 25490
94 1 8 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.255 1.488 25490
95 1 8 . 1 1 17 17 ALA CB C 17 18.506 18.506 19.848 -1.342 25490
96 1 8 . 1 1 17 17 ALA H H 17 7.727 7.727 8.353 -0.626 25490
97 1 9 . 1 1 13 13 ALA N N 13 119.950 119.950 123.357 -3.407 25490
98 1 9 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.451 0.627 25490
99 1 9 . 1 1 13 13 ALA C C 13 180.610 180.610 177.173 3.437 25490
100 1 9 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.570 2.302 25490
101 1 9 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.266 -0.384 25490
102 1 9 . 1 1 13 13 ALA H H 13 7.893 7.893 7.390 0.503 25490
103 1 9 . 1 1 17 17 ALA N N 17 120.700 120.700 121.407 -0.707 25490
104 1 9 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.386 -0.189 25490
105 1 9 . 1 1 17 17 ALA C C 17 178.610 178.610 176.868 1.742 25490
106 1 9 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.513 1.229 25490
107 1 9 . 1 1 17 17 ALA CB C 17 18.506 18.506 20.137 -1.631 25490
108 1 9 . 1 1 17 17 ALA H H 17 7.727 7.727 8.062 -0.335 25490
109 1 10 . 1 1 13 13 ALA N N 13 119.950 119.950 125.141 -5.191 25490
110 1 10 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.364 0.714 25490
111 1 10 . 1 1 13 13 ALA C C 13 180.610 180.610 177.541 3.069 25490
112 1 10 . 1 1 13 13 ALA CA C 13 54.872 54.872 53.489 1.383 25490
113 1 10 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.423 -0.541 25490
114 1 10 . 1 1 13 13 ALA H H 13 7.893 7.893 8.554 -0.661 25490
115 1 10 . 1 1 17 17 ALA N N 17 120.700 120.700 122.015 -1.315 25490
116 1 10 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.335 -0.138 25490
117 1 10 . 1 1 17 17 ALA C C 17 178.610 178.610 177.102 1.508 25490
118 1 10 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.393 1.349 25490
119 1 10 . 1 1 17 17 ALA CB C 17 18.506 18.506 19.686 -1.180 25490
120 1 10 . 1 1 17 17 ALA H H 17 7.727 7.727 8.046 -0.319 25490
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Entity_delta_chem_shifts_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Data_low_range
_SPARTA_output.Data_high_range
_SPARTA_output.Entry_ID
1 1 1 "Average Difference" N 2 3.009 2.840 1.409 25490
2 1 1 "Average Difference" HA 2 0.542 -0.305 0.633 25490
3 1 1 "Average Difference" C 2 2.594 -2.459 1.172 25490
4 1 1 "Average Difference" CA 2 1.629 -1.617 0.282 25490
5 1 1 "Average Difference" CB 2 1.032 0.853 0.822 25490
6 1 1 "Average Difference" HN 2 0.629 -0.174 0.855 25490
7 1 2 "Average Difference" N 2 2.638 2.271 1.898 25490
8 1 2 "Average Difference" HA 2 0.435 -0.215 0.535 25490
9 1 2 "Average Difference" C 2 2.687 -2.525 1.302 25490
10 1 2 "Average Difference" CA 2 1.928 -1.847 0.781 25490
11 1 2 "Average Difference" CB 2 1.201 1.025 0.885 25490
12 1 2 "Average Difference" HN 2 0.582 -0.098 0.811 25490
13 1 3 "Average Difference" N 2 3.314 3.028 1.904 25490
14 1 3 "Average Difference" HA 2 0.345 -0.185 0.412 25490
15 1 3 "Average Difference" C 2 2.550 -2.316 1.510 25490
16 1 3 "Average Difference" CA 2 1.740 -1.633 0.850 25490
17 1 3 "Average Difference" CB 2 1.191 1.121 0.570 25490
18 1 3 "Average Difference" HN 2 0.476 0.469 0.116 25490
19 1 4 "Average Difference" N 2 3.339 3.003 2.067 25490
20 1 4 "Average Difference" HA 2 0.319 -0.118 0.419 25490
21 1 4 "Average Difference" C 2 2.671 -2.535 1.191 25490
22 1 4 "Average Difference" CA 2 1.970 -1.901 0.728 25490
23 1 4 "Average Difference" CB 2 1.260 1.184 0.611 25490
24 1 4 "Average Difference" HN 2 0.515 0.511 0.089 25490
25 1 5 "Average Difference" N 2 3.014 2.762 1.708 25490
26 1 5 "Average Difference" HA 2 0.421 -0.224 0.504 25490
27 1 5 "Average Difference" C 2 2.652 -2.519 1.171 25490
28 1 5 "Average Difference" CA 2 1.928 -1.875 0.634 25490
29 1 5 "Average Difference" CB 2 1.141 0.978 0.831 25490
30 1 5 "Average Difference" HN 2 0.587 -0.050 0.827 25490
31 1 6 "Average Difference" N 2 3.406 3.126 1.913 25490
32 1 6 "Average Difference" HA 2 0.318 -0.123 0.415 25490
33 1 6 "Average Difference" C 2 2.672 -2.531 1.214 25490
34 1 6 "Average Difference" CA 2 1.996 -1.921 0.763 25490
35 1 6 "Average Difference" CB 2 1.040 1.013 0.336 25490
36 1 6 "Average Difference" HN 2 0.529 0.525 0.094 25490
37 1 7 "Average Difference" N 2 3.310 2.936 2.162 25490
38 1 7 "Average Difference" HA 2 0.356 -0.134 0.466 25490
39 1 7 "Average Difference" C 2 2.645 -2.480 1.300 25490
40 1 7 "Average Difference" CA 2 1.903 -1.841 0.680 25490
41 1 7 "Average Difference" CB 2 1.087 1.030 0.489 25490
42 1 7 "Average Difference" HN 2 0.561 0.548 0.165 25490
43 1 8 "Average Difference" N 2 3.294 3.020 1.861 25490
44 1 8 "Average Difference" HA 2 0.385 -0.152 0.501 25490
45 1 8 "Average Difference" C 2 2.761 -2.654 1.075 25490
46 1 8 "Average Difference" CA 2 1.914 -1.875 0.548 25490
47 1 8 "Average Difference" CB 2 1.071 1.022 0.452 25490
48 1 8 "Average Difference" HN 2 0.530 0.520 0.151 25490
49 1 9 "Average Difference" N 2 2.460 2.057 1.909 25490
50 1 9 "Average Difference" HA 2 0.463 -0.219 0.577 25490
51 1 9 "Average Difference" C 2 2.725 -2.590 1.199 25490
52 1 9 "Average Difference" CA 2 1.845 -1.766 0.759 25490
53 1 9 "Average Difference" CB 2 1.185 1.007 0.882 25490
54 1 9 "Average Difference" HN 2 0.427 -0.084 0.593 25490
55 1 10 "Average Difference" N 2 3.787 3.253 2.741 25490
56 1 10 "Average Difference" HA 2 0.514 -0.288 0.602 25490
57 1 10 "Average Difference" C 2 2.418 -2.288 1.104 25490
58 1 10 "Average Difference" CA 2 1.366 -1.366 0.024 25490
59 1 10 "Average Difference" CB 2 0.918 0.861 0.452 25490
60 1 10 "Average Difference" HN 2 0.519 0.490 0.242 25490
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Model_type average
_Entity_delta_chem_shifts.Entry_ID 25490
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Entity_delta_chem_shifts_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Corrected_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entry_ID
1 1 . 1 1 13 13 ALA N N 13 119.950 119.950 124.163 -4.213 25490
2 1 . 1 1 13 13 ALA HA H 13 4.078 4.078 3.524 0.554 25490
3 1 . 1 1 13 13 ALA C C 13 180.610 180.610 177.255 3.355 25490
4 1 . 1 1 13 13 ALA CA C 13 54.872 54.872 52.680 2.192 25490
5 1 . 1 1 13 13 ALA CB C 13 17.882 17.882 18.444 -0.562 25490
6 1 . 1 1 13 13 ALA H H 13 7.893 7.893 7.914 -0.021 25490
7 1 . 1 1 17 17 ALA N N 17 120.700 120.700 122.145 -1.446 25490
8 1 . 1 1 17 17 ALA HA H 17 4.197 4.197 4.359 -0.162 25490
9 1 . 1 1 17 17 ALA C C 17 178.610 178.610 176.986 1.624 25490
10 1 . 1 1 17 17 ALA CA C 17 53.742 53.742 52.406 1.337 25490
11 1 . 1 1 17 17 ALA CB C 17 18.506 18.506 19.963 -1.457 25490
12 1 . 1 1 17 17 ALA H H 17 7.727 7.727 8.237 -0.510 25490
stop_
save_