REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r17_1_C DATA FIRST_RESID 8 DATA SEQUENCE GFFFSARGHR P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.700 174.900 -0.333 0.000 0.946 8 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 9 F N 0.531 120.180 119.950 -0.502 0.000 2.469 9 F HA 0.880 5.407 4.527 0.000 0.000 0.332 9 F C -1.046 174.161 175.800 -0.988 0.000 1.103 9 F CA -1.875 55.749 58.000 -0.627 0.000 0.979 9 F CB 0.871 39.482 39.000 -0.648 0.000 1.137 9 F HN 0.039 nan 8.300 nan 0.000 0.463 10 F N 3.130 122.794 119.950 -0.476 0.000 2.426 10 F HA 0.723 5.250 4.527 0.000 0.000 0.348 10 F C -0.687 174.873 175.800 -0.399 0.000 1.124 10 F CA -1.457 56.359 58.000 -0.306 0.000 1.008 10 F CB 1.332 40.249 39.000 -0.138 0.000 1.139 10 F HN 0.483 nan 8.300 nan 0.000 0.452 11 F N 1.323 121.337 119.950 0.106 0.000 2.432 11 F HA 0.699 5.226 4.527 0.000 0.000 0.329 11 F C 0.608 176.447 175.800 0.066 0.000 1.076 11 F CA -0.348 57.691 58.000 0.066 0.000 1.018 11 F CB 1.854 40.868 39.000 0.022 0.000 1.201 11 F HN 0.484 nan 8.300 nan 0.000 0.489 12 S N 0.316 116.178 115.700 0.270 0.000 2.800 12 S HA 0.920 5.390 4.470 0.000 0.000 0.293 12 S C -1.765 172.918 174.600 0.138 0.000 1.209 12 S CA -0.141 58.155 58.200 0.160 0.000 0.884 12 S CB 1.196 64.461 63.200 0.107 0.000 1.244 12 S HN 1.031 nan 8.310 nan 0.000 0.540 13 A N 0.641 123.515 122.820 0.091 0.000 2.612 13 A HA 0.820 5.140 4.320 0.000 0.000 0.293 13 A C -1.411 176.208 177.584 0.058 0.000 1.075 13 A CA -0.699 51.382 52.037 0.074 0.000 0.680 13 A CB 1.346 20.381 19.000 0.058 0.000 1.279 13 A HN 0.696 nan 8.150 nan 0.000 0.411 14 R N -0.232 120.301 120.500 0.055 0.000 2.720 14 R HA 0.690 5.030 4.340 0.000 0.000 0.272 14 R C 0.062 176.398 176.300 0.059 0.000 0.991 14 R CA -0.417 55.714 56.100 0.053 0.000 1.010 14 R CB 2.161 32.491 30.300 0.050 0.000 1.141 14 R HN 0.918 nan 8.270 nan 0.000 0.494 15 G N 0.065 108.905 108.800 0.066 0.000 2.482 15 G HA2 0.442 4.402 3.960 0.000 0.000 0.317 15 G HA3 0.442 4.402 3.960 0.000 0.000 0.317 15 G C -1.791 173.183 174.900 0.122 0.000 1.241 15 G CA -0.234 44.910 45.100 0.073 0.000 0.967 15 G HN 0.616 nan 8.290 nan 0.000 0.482 16 H N 0.285 119.361 119.070 0.010 0.000 2.894 16 H HA 0.614 5.170 4.556 0.000 0.000 0.367 16 H C -0.660 174.672 175.328 0.007 0.000 1.144 16 H CA -0.853 55.200 56.048 0.008 0.000 1.180 16 H CB 1.599 31.366 29.762 0.009 0.000 1.758 16 H HN 0.387 nan 8.280 nan 0.000 0.541 17 R N 5.257 125.314 120.500 -0.738 0.000 2.320 17 R HA 0.332 4.672 4.340 0.000 0.000 0.319 17 R C -2.294 173.603 176.300 -0.671 0.000 0.969 17 R CA -1.701 54.072 56.100 -0.544 0.000 0.857 17 R CB 1.099 31.255 30.300 -0.241 0.000 1.160 17 R HN 0.545 nan 8.270 nan 0.000 0.491 18 P HA 0.000 nan 4.420 nan 0.000 0.000 18 P CA 0.000 63.011 63.100 -0.149 0.000 0.000 18 P CB 0.000 31.703 31.700 0.006 0.000 0.000