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 1uf2_1_K DATA FIRST_RESID 289 DATA SEQUENCE SEPFSDKERS EL 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 289 S HA 0.000 nan 4.470 nan 0.000 0.327 289 S C 0.000 174.636 174.600 0.060 0.000 1.055 289 S CA 0.000 58.225 58.200 0.041 0.000 1.107 289 S CB 0.000 63.215 63.200 0.025 0.000 0.593 290 E N 2.399 122.633 120.200 0.058 0.000 2.046 290 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 290 E C -1.760 174.902 176.600 0.103 0.000 0.982 290 E CA 0.630 57.071 56.400 0.069 0.000 0.800 290 E CB -1.174 28.553 29.700 0.045 0.000 0.756 290 E HN 0.505 nan 8.360 nan 0.000 0.449 291 P HA 0.193 nan 4.420 nan 0.000 0.304 291 P C -1.290 176.093 177.300 0.139 0.000 1.366 291 P CA -0.579 62.566 63.100 0.075 0.000 0.859 291 P CB 0.364 32.072 31.700 0.013 0.000 0.961 292 F N 0.607 120.557 119.950 -0.000 0.000 2.404 292 F HA 0.639 5.166 4.527 -0.000 0.000 0.354 292 F C 0.209 176.009 175.800 -0.000 0.000 1.122 292 F CA -1.018 56.982 58.000 -0.000 0.000 1.080 292 F CB 1.033 40.033 39.000 -0.000 0.000 1.131 292 F HN 0.248 nan 8.300 nan 0.000 0.471 293 S N 2.896 118.587 115.700 -0.014 0.000 2.562 293 S HA 0.440 4.910 4.470 -0.000 0.000 0.275 293 S C -0.950 173.607 174.600 -0.072 0.000 1.281 293 S CA -0.859 57.280 58.200 -0.101 0.000 1.045 293 S CB 1.194 64.373 63.200 -0.035 0.000 0.962 293 S HN 0.695 nan 8.310 nan 0.000 0.503 294 D N 1.590 121.917 120.400 -0.121 0.000 2.505 294 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 294 D C -0.673 175.607 176.300 -0.033 0.000 1.082 294 D CA -0.544 53.423 54.000 -0.054 0.000 0.839 294 D CB 1.619 42.370 40.800 -0.082 0.000 1.317 294 D HN 0.508 nan 8.370 nan 0.000 0.497 295 K N 1.802 122.199 120.400 -0.004 0.000 2.262 295 K HA 0.231 4.551 4.320 -0.000 0.000 0.282 295 K C -0.163 176.436 176.600 -0.002 0.000 1.066 295 K CA -0.309 55.975 56.287 -0.004 0.000 0.901 295 K CB 1.445 33.949 32.500 0.005 0.000 1.089 295 K HN 0.337 nan 8.250 nan 0.000 0.476 296 E N 1.953 122.148 120.200 -0.008 0.000 2.216 296 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 296 E C -0.179 176.420 176.600 -0.001 0.000 0.997 296 E CA -0.475 55.923 56.400 -0.004 0.000 0.817 296 E CB 0.991 30.684 29.700 -0.011 0.000 1.096 296 E HN 0.332 nan 8.360 nan 0.000 0.393 297 R N 1.274 121.776 120.500 0.004 0.000 2.933 297 R HA -0.063 4.277 4.340 -0.000 0.000 0.375 297 R C -1.264 175.040 176.300 0.008 0.000 1.019 297 R CA -0.054 56.049 56.100 0.005 0.000 0.782 297 R CB -1.470 28.832 30.300 0.002 0.000 1.740 297 R HN 0.477 nan 8.270 nan 0.000 0.446 298 S N 0.701 116.409 115.700 0.012 0.000 2.480 298 S HA 0.250 4.720 4.470 -0.000 0.000 0.286 298 S C 0.441 175.051 174.600 0.017 0.000 1.180 298 S CA -0.548 57.662 58.200 0.016 0.000 1.075 298 S CB 1.361 64.575 63.200 0.024 0.000 0.996 298 S HN 0.140 nan 8.310 nan 0.000 0.487 299 E N 3.178 123.387 120.200 0.015 0.000 2.325 299 E HA 0.181 4.531 4.350 -0.000 0.000 0.295 299 E C 0.081 176.691 176.600 0.016 0.000 1.461 299 E CA -0.189 56.219 56.400 0.014 0.000 1.698 299 E CB -0.233 29.474 29.700 0.010 0.000 1.496 299 E HN 0.528 nan 8.360 nan 0.000 0.474 300 L N 0.000 121.236 121.223 0.022 0.000 2.949 300 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 300 L CA 0.000 54.855 54.840 0.025 0.000 0.813 300 L CB 0.000 42.078 42.059 0.032 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502