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 2wfv_1_A DATA FIRST_RESID 3 DATA SEQUENCE RGVVDScCRN ScSFSTLRAY CDS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.237 176.300 -0.106 0.000 0.893 3 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 3 R CB 0.000 30.236 30.300 -0.107 0.000 0.687 4 G N 0.363 109.108 108.800 -0.092 0.000 2.446 4 G HA2 -0.222 3.741 3.960 0.006 0.000 0.217 4 G HA3 -0.222 3.741 3.960 0.006 0.000 0.217 4 G C 1.037 175.596 174.900 -0.569 0.000 1.168 4 G CA 1.174 46.207 45.100 -0.111 0.000 0.771 4 G HN 0.266 nan 8.290 nan 0.000 0.551 5 V N 0.297 119.706 119.914 -0.843 0.000 2.515 5 V HA -0.113 4.011 4.120 0.006 0.000 0.250 5 V C 2.963 178.793 176.094 -0.441 0.000 1.058 5 V CA 1.660 63.359 62.300 -1.001 0.000 1.064 5 V CB -0.075 31.338 31.823 -0.684 0.000 0.675 5 V HN 0.206 nan 8.190 nan 0.000 0.461 6 V N 0.263 120.013 119.914 -0.272 0.000 2.307 6 V HA -0.200 3.924 4.120 0.006 0.000 0.245 6 V C 2.356 178.374 176.094 -0.128 0.000 1.045 6 V CA 2.303 64.510 62.300 -0.155 0.000 1.024 6 V CB -0.789 30.973 31.823 -0.103 0.000 0.651 6 V HN 0.564 nan 8.190 nan 0.000 0.449 7 D N 0.170 120.495 120.400 -0.125 0.000 2.116 7 D HA -0.150 4.494 4.640 0.006 0.000 0.193 7 D C 2.425 178.685 176.300 -0.066 0.000 0.998 7 D CA 1.907 55.863 54.000 -0.074 0.000 0.836 7 D CB -0.243 40.529 40.800 -0.046 0.000 0.951 7 D HN 0.379 nan 8.370 nan 0.000 0.449 8 S N -1.015 114.618 115.700 -0.110 0.000 2.395 8 S HA -0.059 4.415 4.470 0.006 0.000 0.225 8 S C 1.941 176.519 174.600 -0.037 0.000 1.027 8 S CA 0.585 58.760 58.200 -0.042 0.000 0.965 8 S CB 0.251 63.465 63.200 0.023 0.000 0.812 8 S HN 0.348 nan 8.310 nan 0.000 0.482 9 c N -1.234 117.315 118.600 -0.084 0.000 3.403 9 c HA 0.391 4.964 4.570 0.006 0.000 0.317 9 c C 2.321 176.387 174.090 -0.041 0.000 1.346 9 c CA -0.899 55.400 56.329 -0.050 0.000 1.743 9 c CB -0.942 41.529 42.510 -0.066 0.000 2.308 9 c HN 0.785 nan 8.230 nan 0.000 0.675 10 C N 0.902 120.170 119.300 -0.054 0.000 2.341 10 C HA 0.210 4.674 4.460 0.006 0.000 0.372 10 C C 2.616 177.589 174.990 -0.028 0.000 1.430 10 C CA 0.365 59.360 59.018 -0.038 0.000 2.316 10 C CB -0.860 26.852 27.740 -0.047 0.000 2.416 10 C HN 0.535 nan 8.230 nan 0.000 0.583 11 R N 1.400 121.881 120.500 -0.032 0.000 2.280 11 R HA 0.184 4.527 4.340 0.006 0.000 0.207 11 R C -0.119 176.174 176.300 -0.012 0.000 1.043 11 R CA 0.703 56.790 56.100 -0.021 0.000 1.006 11 R CB -0.188 30.098 30.300 -0.023 0.000 0.885 11 R HN 0.613 nan 8.270 nan 0.000 0.467 12 N N -0.304 118.388 118.700 -0.012 0.000 2.732 12 N HA 0.099 4.843 4.740 0.006 0.000 0.259 12 N C -1.074 174.437 175.510 0.002 0.000 1.402 12 N CA -0.433 52.616 53.050 -0.001 0.000 0.829 12 N CB 2.022 40.512 38.487 0.005 0.000 1.495 12 N HN -0.048 nan 8.380 nan 0.000 0.511 13 S N -0.500 115.206 115.700 0.011 0.000 2.617 13 S HA 0.667 5.141 4.470 0.006 0.000 0.269 13 S C 0.444 175.060 174.600 0.027 0.000 1.292 13 S CA -0.551 57.660 58.200 0.018 0.000 1.010 13 S CB 0.423 63.636 63.200 0.022 0.000 0.944 13 S HN 0.722 nan 8.310 nan 0.000 0.536 14 c N 0.622 119.244 118.600 0.036 0.000 2.994 14 c HA 0.904 5.478 4.570 0.006 0.000 0.304 14 c C 0.415 174.545 174.090 0.067 0.000 1.273 14 c CA -0.533 55.827 56.329 0.051 0.000 1.537 14 c CB 0.809 43.353 42.510 0.056 0.000 2.001 14 c HN 1.110 nan 8.230 nan 0.000 0.471 15 S N 0.558 116.301 115.700 0.072 0.000 2.600 15 S HA 0.331 4.805 4.470 0.006 0.000 0.265 15 S C 0.399 175.078 174.600 0.132 0.000 1.325 15 S CA -0.134 58.126 58.200 0.100 0.000 1.002 15 S CB 0.218 63.468 63.200 0.083 0.000 0.921 15 S HN 1.090 nan 8.310 nan 0.000 0.554 16 F N 2.189 122.155 119.950 0.026 0.000 2.171 16 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 16 F C 2.658 178.478 175.800 0.033 0.000 1.090 16 F CA 1.959 59.976 58.000 0.028 0.000 1.293 16 F CB -0.763 38.249 39.000 0.019 0.000 1.013 16 F HN 0.775 nan 8.300 nan 0.000 0.486 17 S N -1.512 114.239 115.700 0.086 0.000 2.399 17 S HA -0.183 4.291 4.470 0.006 0.000 0.231 17 S C 1.916 176.472 174.600 -0.072 0.000 1.022 17 S CA 1.579 59.773 58.200 -0.009 0.000 0.983 17 S CB -1.173 62.058 63.200 0.052 0.000 0.803 17 S HN 0.422 nan 8.310 nan 0.000 0.480 18 T N 2.917 117.455 114.554 -0.026 0.000 2.737 18 T HA 0.099 4.453 4.350 0.006 0.000 0.265 18 T C 1.704 176.436 174.700 0.053 0.000 1.038 18 T CA 1.193 63.298 62.100 0.008 0.000 1.144 18 T CB -0.594 68.319 68.868 0.074 0.000 0.866 18 T HN 0.398 nan 8.240 nan 0.000 0.434 19 L N 0.944 122.155 121.223 -0.019 0.000 2.013 19 L HA -0.187 4.157 4.340 0.006 0.000 0.212 19 L C 2.776 179.578 176.870 -0.112 0.000 1.073 19 L CA 1.598 56.408 54.840 -0.049 0.000 0.753 19 L CB -0.185 41.755 42.059 -0.197 0.000 0.890 19 L HN 0.077 nan 8.230 nan 0.000 0.432 20 R N 0.037 120.349 120.500 -0.314 0.000 2.127 20 R HA -0.126 4.218 4.340 0.006 0.000 0.238 20 R C 2.146 178.366 176.300 -0.134 0.000 1.134 20 R CA 1.329 57.267 56.100 -0.271 0.000 0.975 20 R CB -0.822 29.281 30.300 -0.328 0.000 0.865 20 R HN 0.564 nan 8.270 nan 0.000 0.447 21 A N -0.435 122.303 122.820 -0.137 0.000 2.067 21 A HA -0.117 4.207 4.320 0.006 0.000 0.219 21 A C 1.453 178.896 177.584 -0.235 0.000 1.158 21 A CA 0.794 52.717 52.037 -0.191 0.000 0.661 21 A CB -0.426 18.417 19.000 -0.260 0.000 0.801 21 A HN 0.330 nan 8.150 nan 0.000 0.452 22 Y N -0.856 119.396 120.300 -0.079 0.000 2.529 22 Y HA 0.046 4.600 4.550 0.007 0.000 0.290 22 Y C 1.156 177.022 175.900 -0.056 0.000 1.177 22 Y CA -0.714 57.349 58.100 -0.061 0.000 1.305 22 Y CB -0.345 38.080 38.460 -0.059 0.000 1.047 22 Y HN 0.233 nan 8.280 nan 0.000 0.522 23 C N 1.366 120.691 119.300 0.043 0.000 2.657 23 C HA 0.046 4.509 4.460 0.006 0.000 0.404 23 C C 0.470 175.463 174.990 0.005 0.000 1.291 23 C CA -1.064 57.962 59.018 0.014 0.000 2.218 23 C CB -0.052 27.678 27.740 -0.016 0.000 2.687 23 C HN 0.292 nan 8.230 nan 0.000 0.634 24 D N 1.191 121.596 120.400 0.008 0.000 2.372 24 D HA 0.397 5.041 4.640 0.006 0.000 0.243 24 D C 0.189 176.486 176.300 -0.005 0.000 1.121 24 D CA 0.523 54.525 54.000 0.002 0.000 0.898 24 D CB 0.847 41.651 40.800 0.006 0.000 1.202 24 D HN 0.770 nan 8.370 nan 0.000 0.428 25 S N 0.000 115.695 115.700 -0.009 0.000 2.498 25 S HA 0.000 4.474 4.470 0.006 0.000 0.327 25 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 25 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 25 S HN 0.000 nan 8.310 nan 0.000 0.517