data_19190
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 19190
_Entry.PDB_ID 2M7I
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 19190
_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 2 2 TRP HA H 2 4.751 4.751 4.998 -0.247 19190
2 1 1 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.216 0.104 19190
3 1 1 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.311 -0.551 19190
4 1 1 . 1 1 2 2 TRP H H 2 8.537 8.537 8.076 0.461 19190
5 1 2 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.887 -0.136 19190
6 1 2 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.144 0.176 19190
7 1 2 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.278 -0.518 19190
8 1 2 . 1 1 2 2 TRP H H 2 8.537 8.537 8.130 0.407 19190
9 1 3 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.035 -0.284 19190
10 1 3 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.203 0.117 19190
11 1 3 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.357 -0.597 19190
12 1 3 . 1 1 2 2 TRP H H 2 8.537 8.537 8.118 0.419 19190
13 1 4 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.881 -0.130 19190
14 1 4 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.333 -0.013 19190
15 1 4 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.048 -0.288 19190
16 1 4 . 1 1 2 2 TRP H H 2 8.537 8.537 8.048 0.489 19190
17 1 5 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.971 -0.220 19190
18 1 5 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.137 0.183 19190
19 1 5 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.326 -0.566 19190
20 1 5 . 1 1 2 2 TRP H H 2 8.537 8.537 8.132 0.405 19190
21 1 6 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.019 -0.268 19190
22 1 6 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.123 0.196 19190
23 1 6 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.336 -0.576 19190
24 1 6 . 1 1 2 2 TRP H H 2 8.537 8.537 8.200 0.337 19190
25 1 7 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.990 -0.239 19190
26 1 7 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.154 0.166 19190
27 1 7 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.238 -0.478 19190
28 1 7 . 1 1 2 2 TRP H H 2 8.537 8.537 8.133 0.404 19190
29 1 8 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.874 -0.123 19190
30 1 8 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.045 0.275 19190
31 1 8 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.250 -0.490 19190
32 1 8 . 1 1 2 2 TRP H H 2 8.537 8.537 8.030 0.507 19190
33 1 9 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.943 -0.192 19190
34 1 9 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.083 0.237 19190
35 1 9 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.125 -0.365 19190
36 1 9 . 1 1 2 2 TRP H H 2 8.537 8.537 8.131 0.406 19190
37 1 10 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.082 -0.331 19190
38 1 10 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.046 0.274 19190
39 1 10 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.175 -0.415 19190
40 1 10 . 1 1 2 2 TRP H H 2 8.537 8.537 8.140 0.397 19190
41 1 11 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.907 -0.156 19190
42 1 11 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.328 -0.008 19190
43 1 11 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.031 -0.271 19190
44 1 11 . 1 1 2 2 TRP H H 2 8.537 8.537 8.144 0.393 19190
45 1 12 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.946 -0.195 19190
46 1 12 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.178 0.142 19190
47 1 12 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.148 -0.389 19190
48 1 12 . 1 1 2 2 TRP H H 2 8.537 8.537 8.194 0.343 19190
49 1 13 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.089 -0.338 19190
50 1 13 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.160 0.160 19190
51 1 13 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.194 -0.434 19190
52 1 13 . 1 1 2 2 TRP H H 2 8.537 8.537 8.083 0.454 19190
53 1 14 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.055 -0.304 19190
54 1 14 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.196 0.124 19190
55 1 14 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.244 -0.484 19190
56 1 14 . 1 1 2 2 TRP H H 2 8.537 8.537 8.192 0.345 19190
57 1 15 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.908 -0.157 19190
58 1 15 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.332 -0.012 19190
59 1 15 . 1 1 2 2 TRP CB C 2 30.760 30.760 30.891 -0.131 19190
60 1 15 . 1 1 2 2 TRP H H 2 8.537 8.537 8.199 0.338 19190
61 1 16 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.864 -0.113 19190
62 1 16 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.365 -0.046 19190
63 1 16 . 1 1 2 2 TRP CB C 2 30.760 30.760 30.846 -0.086 19190
64 1 16 . 1 1 2 2 TRP H H 2 8.537 8.537 8.137 0.400 19190
65 1 17 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.057 -0.306 19190
66 1 17 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.086 0.234 19190
67 1 17 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.288 -0.528 19190
68 1 17 . 1 1 2 2 TRP H H 2 8.537 8.537 8.104 0.433 19190
69 1 18 . 1 1 2 2 TRP HA H 2 4.751 4.751 5.002 -0.251 19190
70 1 18 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.214 0.106 19190
71 1 18 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.272 -0.512 19190
72 1 18 . 1 1 2 2 TRP H H 2 8.537 8.537 8.158 0.379 19190
73 1 19 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.901 -0.150 19190
74 1 19 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.102 0.217 19190
75 1 19 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.399 -0.639 19190
76 1 19 . 1 1 2 2 TRP H H 2 8.537 8.537 8.005 0.532 19190
77 1 20 . 1 1 2 2 TRP HA H 2 4.751 4.751 4.887 -0.136 19190
78 1 20 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.260 0.061 19190
79 1 20 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.386 -0.626 19190
80 1 20 . 1 1 2 2 TRP H H 2 8.537 8.537 8.284 0.253 19190
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 0 0.000 0.000 0.000 19190
2 1 1 "Average Difference" HA 1 0.247 0.247 0.000 19190
3 1 1 "Average Difference" C 0 0.000 0.000 0.000 19190
4 1 1 "Average Difference" CA 1 0.104 -0.104 0.000 19190
5 1 1 "Average Difference" CB 1 0.551 0.551 0.000 19190
6 1 1 "Average Difference" HN 1 0.461 -0.461 0.000 19190
7 1 2 "Average Difference" N 0 0.000 0.000 0.000 19190
8 1 2 "Average Difference" HA 1 0.136 0.136 0.000 19190
9 1 2 "Average Difference" C 0 0.000 0.000 0.000 19190
10 1 2 "Average Difference" CA 1 0.176 -0.176 0.000 19190
11 1 2 "Average Difference" CB 1 0.518 0.518 0.000 19190
12 1 2 "Average Difference" HN 1 0.407 -0.407 0.000 19190
13 1 3 "Average Difference" N 0 0.000 0.000 0.000 19190
14 1 3 "Average Difference" HA 1 0.284 0.284 0.000 19190
15 1 3 "Average Difference" C 0 0.000 0.000 0.000 19190
16 1 3 "Average Difference" CA 1 0.117 -0.117 0.000 19190
17 1 3 "Average Difference" CB 1 0.597 0.597 0.000 19190
18 1 3 "Average Difference" HN 1 0.419 -0.419 0.000 19190
19 1 4 "Average Difference" N 0 0.000 0.000 0.000 19190
20 1 4 "Average Difference" HA 1 0.130 0.130 0.000 19190
21 1 4 "Average Difference" C 0 0.000 0.000 0.000 19190
22 1 4 "Average Difference" CA 1 0.013 0.013 0.000 19190
23 1 4 "Average Difference" CB 1 0.288 0.288 0.000 19190
24 1 4 "Average Difference" HN 1 0.489 -0.489 0.000 19190
25 1 5 "Average Difference" N 0 0.000 0.000 0.000 19190
26 1 5 "Average Difference" HA 1 0.220 0.220 0.000 19190
27 1 5 "Average Difference" C 0 0.000 0.000 0.000 19190
28 1 5 "Average Difference" CA 1 0.183 -0.183 0.000 19190
29 1 5 "Average Difference" CB 1 0.566 0.566 0.000 19190
30 1 5 "Average Difference" HN 1 0.405 -0.405 0.000 19190
31 1 6 "Average Difference" N 0 0.000 0.000 0.000 19190
32 1 6 "Average Difference" HA 1 0.268 0.268 0.000 19190
33 1 6 "Average Difference" C 0 0.000 0.000 0.000 19190
34 1 6 "Average Difference" CA 1 0.196 -0.196 0.000 19190
35 1 6 "Average Difference" CB 1 0.576 0.576 0.000 19190
36 1 6 "Average Difference" HN 1 0.337 -0.337 0.000 19190
37 1 7 "Average Difference" N 0 0.000 0.000 0.000 19190
38 1 7 "Average Difference" HA 1 0.239 0.239 0.000 19190
39 1 7 "Average Difference" C 0 0.000 0.000 0.000 19190
40 1 7 "Average Difference" CA 1 0.166 -0.166 0.000 19190
41 1 7 "Average Difference" CB 1 0.478 0.478 0.000 19190
42 1 7 "Average Difference" HN 1 0.404 -0.404 0.000 19190
43 1 8 "Average Difference" N 0 0.000 0.000 0.000 19190
44 1 8 "Average Difference" HA 1 0.123 0.123 0.000 19190
45 1 8 "Average Difference" C 0 0.000 0.000 0.000 19190
46 1 8 "Average Difference" CA 1 0.275 -0.275 0.000 19190
47 1 8 "Average Difference" CB 1 0.490 0.490 0.000 19190
48 1 8 "Average Difference" HN 1 0.507 -0.507 0.000 19190
49 1 9 "Average Difference" N 0 0.000 0.000 0.000 19190
50 1 9 "Average Difference" HA 1 0.192 0.192 0.000 19190
51 1 9 "Average Difference" C 0 0.000 0.000 0.000 19190
52 1 9 "Average Difference" CA 1 0.237 -0.237 0.000 19190
53 1 9 "Average Difference" CB 1 0.365 0.365 0.000 19190
54 1 9 "Average Difference" HN 1 0.406 -0.406 0.000 19190
55 1 10 "Average Difference" N 0 0.000 0.000 0.000 19190
56 1 10 "Average Difference" HA 1 0.331 0.331 0.000 19190
57 1 10 "Average Difference" C 0 0.000 0.000 0.000 19190
58 1 10 "Average Difference" CA 1 0.274 -0.274 0.000 19190
59 1 10 "Average Difference" CB 1 0.415 0.415 0.000 19190
60 1 10 "Average Difference" HN 1 0.397 -0.397 0.000 19190
61 1 11 "Average Difference" N 0 0.000 0.000 0.000 19190
62 1 11 "Average Difference" HA 1 0.156 0.156 0.000 19190
63 1 11 "Average Difference" C 0 0.000 0.000 0.000 19190
64 1 11 "Average Difference" CA 1 0.008 0.008 0.000 19190
65 1 11 "Average Difference" CB 1 0.271 0.271 0.000 19190
66 1 11 "Average Difference" HN 1 0.393 -0.393 0.000 19190
67 1 12 "Average Difference" N 0 0.000 0.000 0.000 19190
68 1 12 "Average Difference" HA 1 0.195 0.195 0.000 19190
69 1 12 "Average Difference" C 0 0.000 0.000 0.000 19190
70 1 12 "Average Difference" CA 1 0.142 -0.142 0.000 19190
71 1 12 "Average Difference" CB 1 0.389 0.389 0.000 19190
72 1 12 "Average Difference" HN 1 0.343 -0.343 0.000 19190
73 1 13 "Average Difference" N 0 0.000 0.000 0.000 19190
74 1 13 "Average Difference" HA 1 0.338 0.338 0.000 19190
75 1 13 "Average Difference" C 0 0.000 0.000 0.000 19190
76 1 13 "Average Difference" CA 1 0.160 -0.160 0.000 19190
77 1 13 "Average Difference" CB 1 0.434 0.434 0.000 19190
78 1 13 "Average Difference" HN 1 0.454 -0.454 0.000 19190
79 1 14 "Average Difference" N 0 0.000 0.000 0.000 19190
80 1 14 "Average Difference" HA 1 0.304 0.304 0.000 19190
81 1 14 "Average Difference" C 0 0.000 0.000 0.000 19190
82 1 14 "Average Difference" CA 1 0.125 -0.125 0.000 19190
83 1 14 "Average Difference" CB 1 0.484 0.484 0.000 19190
84 1 14 "Average Difference" HN 1 0.345 -0.345 0.000 19190
85 1 15 "Average Difference" N 0 0.000 0.000 0.000 19190
86 1 15 "Average Difference" HA 1 0.157 0.157 0.000 19190
87 1 15 "Average Difference" C 0 0.000 0.000 0.000 19190
88 1 15 "Average Difference" CA 1 0.012 0.012 0.000 19190
89 1 15 "Average Difference" CB 1 0.131 0.131 0.000 19190
90 1 15 "Average Difference" HN 1 0.338 -0.338 0.000 19190
91 1 16 "Average Difference" N 0 0.000 0.000 0.000 19190
92 1 16 "Average Difference" HA 1 0.113 0.113 0.000 19190
93 1 16 "Average Difference" C 0 0.000 0.000 0.000 19190
94 1 16 "Average Difference" CA 1 0.046 0.046 0.000 19190
95 1 16 "Average Difference" CB 1 0.086 0.086 0.000 19190
96 1 16 "Average Difference" HN 1 0.400 -0.400 0.000 19190
97 1 17 "Average Difference" N 0 0.000 0.000 0.000 19190
98 1 17 "Average Difference" HA 1 0.306 0.306 0.000 19190
99 1 17 "Average Difference" C 0 0.000 0.000 0.000 19190
100 1 17 "Average Difference" CA 1 0.234 -0.234 0.000 19190
101 1 17 "Average Difference" CB 1 0.528 0.528 0.000 19190
102 1 17 "Average Difference" HN 1 0.433 -0.433 0.000 19190
103 1 18 "Average Difference" N 0 0.000 0.000 0.000 19190
104 1 18 "Average Difference" HA 1 0.251 0.251 0.000 19190
105 1 18 "Average Difference" C 0 0.000 0.000 0.000 19190
106 1 18 "Average Difference" CA 1 0.106 -0.106 0.000 19190
107 1 18 "Average Difference" CB 1 0.512 0.512 0.000 19190
108 1 18 "Average Difference" HN 1 0.379 -0.379 0.000 19190
109 1 19 "Average Difference" N 0 0.000 0.000 0.000 19190
110 1 19 "Average Difference" HA 1 0.150 0.150 0.000 19190
111 1 19 "Average Difference" C 0 0.000 0.000 0.000 19190
112 1 19 "Average Difference" CA 1 0.217 -0.217 0.000 19190
113 1 19 "Average Difference" CB 1 0.639 0.639 0.000 19190
114 1 19 "Average Difference" HN 1 0.532 -0.532 0.000 19190
115 1 20 "Average Difference" N 0 0.000 0.000 0.000 19190
116 1 20 "Average Difference" HA 1 0.136 0.136 0.000 19190
117 1 20 "Average Difference" C 0 0.000 0.000 0.000 19190
118 1 20 "Average Difference" CA 1 0.061 -0.061 0.000 19190
119 1 20 "Average Difference" CB 1 0.626 0.626 0.000 19190
120 1 20 "Average Difference" HN 1 0.253 -0.253 0.000 19190
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 19190
_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 2 2 TRP HA H 2 4.751 4.751 4.965 -0.214 19190
2 1 . 1 1 2 2 TRP CA C 2 57.320 57.320 57.185 0.135 19190
3 1 . 1 1 2 2 TRP CB C 2 30.760 30.760 31.207 -0.447 19190
4 1 . 1 1 2 2 TRP H H 2 8.537 8.537 8.132 0.405 19190
stop_
save_