data_25491
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 25491
_Entry.PDB_ID 2MZL
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 25491
_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 ILE N N 13 118.460 118.460 119.595 -1.135 25491
2 1 1 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.854 -0.173 25491
3 1 1 . 1 1 13 13 ILE C C 13 180.640 180.640 175.904 4.736 25491
4 1 1 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.860 1.161 25491
5 1 1 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.731 -1.208 25491
6 1 1 . 1 1 13 13 ILE H H 13 7.814 7.814 7.614 0.200 25491
7 1 1 . 1 1 17 17 SER N N 17 114.510 114.510 115.677 -1.167 25491
8 1 1 . 1 1 17 17 SER HA H 17 4.395 4.395 4.445 -0.050 25491
9 1 1 . 1 1 17 17 SER C C 17 174.700 174.700 175.741 -1.041 25491
10 1 1 . 1 1 17 17 SER CA C 17 59.910 59.910 58.972 0.938 25491
11 1 1 . 1 1 17 17 SER CB C 17 63.635 63.635 64.317 -0.682 25491
12 1 1 . 1 1 17 17 SER H H 17 7.949 7.949 8.382 -0.433 25491
13 1 2 . 1 1 13 13 ILE N N 13 118.460 118.460 120.054 -1.594 25491
14 1 2 . 1 1 13 13 ILE HA H 13 3.681 3.681 4.001 -0.320 25491
15 1 2 . 1 1 13 13 ILE C C 13 180.640 180.640 176.081 4.559 25491
16 1 2 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.779 1.242 25491
17 1 2 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.764 -1.240 25491
18 1 2 . 1 1 13 13 ILE H H 13 7.814 7.814 7.598 0.216 25491
19 1 2 . 1 1 17 17 SER N N 17 114.510 114.510 115.451 -0.941 25491
20 1 2 . 1 1 17 17 SER HA H 17 4.395 4.395 4.396 -0.001 25491
21 1 2 . 1 1 17 17 SER C C 17 174.700 174.700 175.099 -0.399 25491
22 1 2 . 1 1 17 17 SER CA C 17 59.910 59.910 58.780 1.130 25491
23 1 2 . 1 1 17 17 SER CB C 17 63.635 63.635 64.190 -0.555 25491
24 1 2 . 1 1 17 17 SER H H 17 7.949 7.949 8.352 -0.403 25491
25 1 3 . 1 1 13 13 ILE N N 13 118.460 118.460 119.906 -1.446 25491
26 1 3 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.848 -0.167 25491
27 1 3 . 1 1 13 13 ILE C C 13 180.640 180.640 175.914 4.726 25491
28 1 3 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.886 1.135 25491
29 1 3 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.749 -1.225 25491
30 1 3 . 1 1 13 13 ILE H H 13 7.814 7.814 7.669 0.145 25491
31 1 3 . 1 1 17 17 SER N N 17 114.510 114.510 115.679 -1.169 25491
32 1 3 . 1 1 17 17 SER HA H 17 4.395 4.395 4.452 -0.057 25491
33 1 3 . 1 1 17 17 SER C C 17 174.700 174.700 174.929 -0.229 25491
34 1 3 . 1 1 17 17 SER CA C 17 59.910 59.910 58.727 1.183 25491
35 1 3 . 1 1 17 17 SER CB C 17 63.635 63.635 63.989 -0.354 25491
36 1 3 . 1 1 17 17 SER H H 17 7.949 7.949 8.326 -0.377 25491
37 1 4 . 1 1 13 13 ILE N N 13 118.460 118.460 119.845 -1.385 25491
38 1 4 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.884 -0.203 25491
39 1 4 . 1 1 13 13 ILE C C 13 180.640 180.640 176.037 4.603 25491
40 1 4 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.882 1.139 25491
41 1 4 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.839 -1.315 25491
42 1 4 . 1 1 13 13 ILE H H 13 7.814 7.814 7.635 0.179 25491
43 1 4 . 1 1 17 17 SER N N 17 114.510 114.510 116.559 -2.049 25491
44 1 4 . 1 1 17 17 SER HA H 17 4.395 4.395 4.331 0.064 25491
45 1 4 . 1 1 17 17 SER C C 17 174.700 174.700 175.493 -0.793 25491
46 1 4 . 1 1 17 17 SER CA C 17 59.910 59.910 58.929 0.981 25491
47 1 4 . 1 1 17 17 SER CB C 17 63.635 63.635 64.421 -0.786 25491
48 1 4 . 1 1 17 17 SER H H 17 7.949 7.949 8.355 -0.406 25491
49 1 5 . 1 1 13 13 ILE N N 13 118.460 118.460 119.773 -1.313 25491
50 1 5 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.847 -0.166 25491
51 1 5 . 1 1 13 13 ILE C C 13 180.640 180.640 176.013 4.627 25491
52 1 5 . 1 1 13 13 ILE CA C 13 64.021 64.021 63.020 1.001 25491
53 1 5 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.805 -1.281 25491
54 1 5 . 1 1 13 13 ILE H H 13 7.814 7.814 7.666 0.148 25491
55 1 5 . 1 1 17 17 SER N N 17 114.510 114.510 115.708 -1.198 25491
56 1 5 . 1 1 17 17 SER HA H 17 4.395 4.395 4.449 -0.054 25491
57 1 5 . 1 1 17 17 SER C C 17 174.700 174.700 175.295 -0.595 25491
58 1 5 . 1 1 17 17 SER CA C 17 59.910 59.910 59.257 0.653 25491
59 1 5 . 1 1 17 17 SER CB C 17 63.635 63.635 64.308 -0.673 25491
60 1 5 . 1 1 17 17 SER H H 17 7.949 7.949 8.355 -0.406 25491
61 1 6 . 1 1 13 13 ILE N N 13 118.460 118.460 120.059 -1.599 25491
62 1 6 . 1 1 13 13 ILE HA H 13 3.681 3.681 4.048 -0.367 25491
63 1 6 . 1 1 13 13 ILE C C 13 180.640 180.640 176.168 4.472 25491
64 1 6 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.870 1.151 25491
65 1 6 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.825 -1.301 25491
66 1 6 . 1 1 13 13 ILE H H 13 7.814 7.814 7.623 0.191 25491
67 1 6 . 1 1 17 17 SER N N 17 114.510 114.510 115.484 -0.974 25491
68 1 6 . 1 1 17 17 SER HA H 17 4.395 4.395 4.430 -0.035 25491
69 1 6 . 1 1 17 17 SER C C 17 174.700 174.700 175.195 -0.495 25491
70 1 6 . 1 1 17 17 SER CA C 17 59.910 59.910 58.588 1.322 25491
71 1 6 . 1 1 17 17 SER CB C 17 63.635 63.635 64.414 -0.779 25491
72 1 6 . 1 1 17 17 SER H H 17 7.949 7.949 8.377 -0.428 25491
73 1 7 . 1 1 13 13 ILE N N 13 118.460 118.460 120.563 -2.103 25491
74 1 7 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.807 -0.126 25491
75 1 7 . 1 1 13 13 ILE C C 13 180.640 180.640 175.767 4.873 25491
76 1 7 . 1 1 13 13 ILE CA C 13 64.021 64.021 63.043 0.978 25491
77 1 7 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.549 -1.025 25491
78 1 7 . 1 1 13 13 ILE H H 13 7.814 7.814 7.650 0.164 25491
79 1 7 . 1 1 17 17 SER N N 17 114.510 114.510 115.990 -1.480 25491
80 1 7 . 1 1 17 17 SER HA H 17 4.395 4.395 4.381 0.014 25491
81 1 7 . 1 1 17 17 SER C C 17 174.700 174.700 175.517 -0.817 25491
82 1 7 . 1 1 17 17 SER CA C 17 59.910 59.910 59.490 0.420 25491
83 1 7 . 1 1 17 17 SER CB C 17 63.635 63.635 63.979 -0.344 25491
84 1 7 . 1 1 17 17 SER H H 17 7.949 7.949 8.542 -0.593 25491
85 1 8 . 1 1 13 13 ILE N N 13 118.460 118.460 119.954 -1.494 25491
86 1 8 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.864 -0.182 25491
87 1 8 . 1 1 13 13 ILE C C 13 180.640 180.640 176.027 4.613 25491
88 1 8 . 1 1 13 13 ILE CA C 13 64.021 64.021 63.068 0.953 25491
89 1 8 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.823 -1.299 25491
90 1 8 . 1 1 13 13 ILE H H 13 7.814 7.814 7.625 0.189 25491
91 1 8 . 1 1 17 17 SER N N 17 114.510 114.510 115.493 -0.983 25491
92 1 8 . 1 1 17 17 SER HA H 17 4.395 4.395 4.558 -0.163 25491
93 1 8 . 1 1 17 17 SER C C 17 174.700 174.700 174.881 -0.181 25491
94 1 8 . 1 1 17 17 SER CA C 17 59.910 59.910 59.483 0.428 25491
95 1 8 . 1 1 17 17 SER CB C 17 63.635 63.635 64.683 -1.048 25491
96 1 8 . 1 1 17 17 SER H H 17 7.949 7.949 8.390 -0.441 25491
97 1 9 . 1 1 13 13 ILE N N 13 118.460 118.460 119.782 -1.322 25491
98 1 9 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.823 -0.142 25491
99 1 9 . 1 1 13 13 ILE C C 13 180.640 180.640 176.004 4.636 25491
100 1 9 . 1 1 13 13 ILE CA C 13 64.021 64.021 63.087 0.934 25491
101 1 9 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.705 -1.181 25491
102 1 9 . 1 1 13 13 ILE H H 13 7.814 7.814 7.622 0.192 25491
103 1 9 . 1 1 17 17 SER N N 17 114.510 114.510 116.078 -1.568 25491
104 1 9 . 1 1 17 17 SER HA H 17 4.395 4.395 4.392 0.003 25491
105 1 9 . 1 1 17 17 SER C C 17 174.700 174.700 175.767 -1.067 25491
106 1 9 . 1 1 17 17 SER CA C 17 59.910 59.910 58.873 1.037 25491
107 1 9 . 1 1 17 17 SER CB C 17 63.635 63.635 63.882 -0.247 25491
108 1 9 . 1 1 17 17 SER H H 17 7.949 7.949 8.370 -0.421 25491
109 1 10 . 1 1 13 13 ILE N N 13 118.460 118.460 119.751 -1.291 25491
110 1 10 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.873 -0.192 25491
111 1 10 . 1 1 13 13 ILE C C 13 180.640 180.640 176.008 4.632 25491
112 1 10 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.788 1.233 25491
113 1 10 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.969 -1.446 25491
114 1 10 . 1 1 13 13 ILE H H 13 7.814 7.814 7.613 0.201 25491
115 1 10 . 1 1 17 17 SER N N 17 114.510 114.510 116.348 -1.838 25491
116 1 10 . 1 1 17 17 SER HA H 17 4.395 4.395 4.379 0.016 25491
117 1 10 . 1 1 17 17 SER C C 17 174.700 174.700 175.470 -0.770 25491
118 1 10 . 1 1 17 17 SER CA C 17 59.910 59.910 58.835 1.075 25491
119 1 10 . 1 1 17 17 SER CB C 17 63.635 63.635 64.908 -1.273 25491
120 1 10 . 1 1 17 17 SER H H 17 7.949 7.949 8.367 -0.418 25491
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 1.151 1.151 0.023 25491
2 1 1 "Average Difference" HA 2 0.127 0.111 0.087 25491
3 1 1 "Average Difference" C 2 3.429 -1.847 4.085 25491
4 1 1 "Average Difference" CA 2 1.055 -1.049 0.158 25491
5 1 1 "Average Difference" CB 2 0.981 0.945 0.371 25491
6 1 1 "Average Difference" HN 2 0.337 0.117 0.447 25491
7 1 2 "Average Difference" N 2 1.309 1.267 0.462 25491
8 1 2 "Average Difference" HA 2 0.226 0.161 0.225 25491
9 1 2 "Average Difference" C 2 3.236 -2.080 3.506 25491
10 1 2 "Average Difference" CA 2 1.187 -1.186 0.079 25491
11 1 2 "Average Difference" CB 2 0.961 0.898 0.484 25491
12 1 2 "Average Difference" HN 2 0.323 0.094 0.438 25491
13 1 3 "Average Difference" N 2 1.315 1.307 0.196 25491
14 1 3 "Average Difference" HA 2 0.125 0.112 0.078 25491
15 1 3 "Average Difference" C 2 3.346 -2.248 3.504 25491
16 1 3 "Average Difference" CA 2 1.159 -1.159 0.034 25491
17 1 3 "Average Difference" CB 2 0.901 0.789 0.615 25491
18 1 3 "Average Difference" HN 2 0.286 0.116 0.369 25491
19 1 4 "Average Difference" N 2 1.749 1.717 0.470 25491
20 1 4 "Average Difference" HA 2 0.150 0.069 0.189 25491
21 1 4 "Average Difference" C 2 3.303 -1.905 3.816 25491
22 1 4 "Average Difference" CA 2 1.063 -1.060 0.112 25491
23 1 4 "Average Difference" CB 2 1.083 1.050 0.374 25491
24 1 4 "Average Difference" HN 2 0.313 0.113 0.413 25491
25 1 5 "Average Difference" N 2 1.257 1.256 0.081 25491
26 1 5 "Average Difference" HA 2 0.123 0.110 0.079 25491
27 1 5 "Average Difference" C 2 3.299 -2.016 3.693 25491
28 1 5 "Average Difference" CA 2 0.845 -0.827 0.246 25491
29 1 5 "Average Difference" CB 2 1.023 0.977 0.430 25491
30 1 5 "Average Difference" HN 2 0.306 0.129 0.392 25491
31 1 6 "Average Difference" N 2 1.324 1.286 0.442 25491
32 1 6 "Average Difference" HA 2 0.261 0.201 0.235 25491
33 1 6 "Average Difference" C 2 3.181 -1.988 3.512 25491
34 1 6 "Average Difference" CA 2 1.239 -1.236 0.121 25491
35 1 6 "Average Difference" CB 2 1.072 1.040 0.369 25491
36 1 6 "Average Difference" HN 2 0.332 0.119 0.438 25491
37 1 7 "Average Difference" N 2 1.818 1.792 0.441 25491
38 1 7 "Average Difference" HA 2 0.090 0.056 0.099 25491
39 1 7 "Average Difference" C 2 3.494 -2.028 4.023 25491
40 1 7 "Average Difference" CA 2 0.752 -0.699 0.394 25491
41 1 7 "Average Difference" CB 2 0.765 0.685 0.482 25491
42 1 7 "Average Difference" HN 2 0.435 0.215 0.536 25491
43 1 8 "Average Difference" N 2 1.265 1.238 0.361 25491
44 1 8 "Average Difference" HA 2 0.173 0.173 0.014 25491
45 1 8 "Average Difference" C 2 3.264 -2.216 3.390 25491
46 1 8 "Average Difference" CA 2 0.739 -0.690 0.372 25491
47 1 8 "Average Difference" CB 2 1.180 1.173 0.177 25491
48 1 8 "Average Difference" HN 2 0.339 0.126 0.445 25491
49 1 9 "Average Difference" N 2 1.450 1.445 0.174 25491
50 1 9 "Average Difference" HA 2 0.100 0.069 0.102 25491
51 1 9 "Average Difference" C 2 3.364 -1.785 4.033 25491
52 1 9 "Average Difference" CA 2 0.987 -0.985 0.073 25491
53 1 9 "Average Difference" CB 2 0.853 0.714 0.661 25491
54 1 9 "Average Difference" HN 2 0.327 0.115 0.434 25491
55 1 10 "Average Difference" N 2 1.588 1.564 0.387 25491
56 1 10 "Average Difference" HA 2 0.136 0.088 0.147 25491
57 1 10 "Average Difference" C 2 3.320 -1.931 3.820 25491
58 1 10 "Average Difference" CA 2 1.157 -1.154 0.112 25491
59 1 10 "Average Difference" CB 2 1.362 1.359 0.122 25491
60 1 10 "Average Difference" HN 2 0.328 0.108 0.438 25491
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 25491
_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 ILE N N 13 118.460 118.460 119.928 -1.468 25491
2 1 . 1 1 13 13 ILE HA H 13 3.681 3.681 3.885 -0.204 25491
3 1 . 1 1 13 13 ILE C C 13 180.640 180.640 175.992 4.648 25491
4 1 . 1 1 13 13 ILE CA C 13 64.021 64.021 62.928 1.093 25491
5 1 . 1 1 13 13 ILE CB C 13 37.524 37.524 38.776 -1.252 25491
6 1 . 1 1 13 13 ILE H H 13 7.814 7.814 7.631 0.182 25491
7 1 . 1 1 17 17 SER N N 17 114.510 114.510 115.847 -1.337 25491
8 1 . 1 1 17 17 SER HA H 17 4.395 4.395 4.421 -0.026 25491
9 1 . 1 1 17 17 SER C C 17 174.700 174.700 175.339 -0.639 25491
10 1 . 1 1 17 17 SER CA C 17 59.910 59.910 58.993 0.917 25491
11 1 . 1 1 17 17 SER CB C 17 63.635 63.635 64.309 -0.674 25491
12 1 . 1 1 17 17 SER H H 17 7.949 7.949 8.382 -0.433 25491
stop_
save_