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 1w8p_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYFTPK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.838 175.800 0.063 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 V N 1.310 121.427 119.914 0.339 0.000 2.392 2 V HA -0.328 3.782 4.120 -0.016 0.000 0.249 2 V C 1.772 178.006 176.094 0.234 0.000 1.059 2 V CA 2.734 65.177 62.300 0.239 0.000 1.051 2 V CB -1.114 30.829 31.823 0.201 0.000 0.658 2 V HN 0.768 nan 8.190 nan 0.000 0.455 3 N N 0.010 118.831 118.700 0.202 0.000 2.205 3 N HA -0.256 4.474 4.740 -0.016 0.000 0.186 3 N C 1.762 177.357 175.510 0.142 0.000 1.015 3 N CA 1.665 54.802 53.050 0.145 0.000 0.862 3 N CB -0.415 38.133 38.487 0.102 0.000 0.986 3 N HN 0.542 nan 8.380 nan 0.000 0.429 4 Q N -1.027 118.871 119.800 0.164 0.000 2.123 4 Q HA -0.175 4.155 4.340 -0.016 0.000 0.199 4 Q C 1.664 177.761 176.000 0.162 0.000 0.966 4 Q CA 1.263 57.153 55.803 0.144 0.000 0.845 4 Q CB -0.151 28.668 28.738 0.135 0.000 0.907 4 Q HN 0.629 nan 8.270 nan 0.000 0.439 5 H N 0.449 119.574 119.070 0.092 0.000 2.353 5 H HA -0.070 4.478 4.556 -0.014 0.000 0.300 5 H C 1.755 177.135 175.328 0.086 0.000 1.090 5 H CA 1.537 57.635 56.048 0.084 0.000 1.327 5 H CB -0.057 29.746 29.762 0.067 0.000 1.383 5 H HN 0.125 nan 8.280 nan 0.000 0.508 6 L N -0.999 120.261 121.223 0.061 0.000 2.109 6 L HA -0.149 4.181 4.340 -0.016 0.000 0.207 6 L C 2.903 179.849 176.870 0.126 0.000 1.086 6 L CA 0.978 55.847 54.840 0.049 0.000 0.760 6 L CB -0.622 41.511 42.059 0.124 0.000 0.910 6 L HN 0.470 nan 8.230 nan 0.000 0.437 7 C N 0.659 120.033 119.300 0.124 0.000 2.440 7 C HA -0.045 4.405 4.460 -0.016 0.000 0.278 7 C C 2.853 177.907 174.990 0.106 0.000 1.295 7 C CA 0.903 60.004 59.018 0.138 0.000 1.738 7 C CB -1.200 26.594 27.740 0.090 0.000 1.987 7 C HN 0.621 nan 8.230 nan 0.000 0.492 8 G N -0.666 108.168 108.800 0.057 0.000 2.471 8 G HA2 -0.151 3.799 3.960 -0.016 0.000 0.219 8 G HA3 -0.151 3.799 3.960 -0.016 0.000 0.219 8 G C 1.911 176.786 174.900 -0.042 0.000 1.125 8 G CA 1.143 46.285 45.100 0.070 0.000 0.775 8 G HN 0.598 nan 8.290 nan 0.000 0.548 9 S N -0.388 115.237 115.700 -0.124 0.000 2.387 9 S HA -0.093 4.368 4.470 -0.016 0.000 0.226 9 S C 2.134 176.578 174.600 -0.259 0.000 1.026 9 S CA 0.958 59.019 58.200 -0.232 0.000 0.972 9 S CB -0.402 62.614 63.200 -0.307 0.000 0.814 9 S HN 0.554 nan 8.310 nan 0.000 0.477 10 H N 0.751 119.772 119.070 -0.082 0.000 2.395 10 H HA 0.074 4.620 4.556 -0.018 0.000 0.299 10 H C 2.243 177.523 175.328 -0.080 0.000 1.070 10 H CA 1.178 57.185 56.048 -0.067 0.000 1.356 10 H CB -0.445 29.292 29.762 -0.042 0.000 1.401 10 H HN 0.339 nan 8.280 nan 0.000 0.524 11 L N 1.217 122.465 121.223 0.042 0.000 2.013 11 L HA -0.191 4.139 4.340 -0.016 0.000 0.212 11 L C 2.710 179.489 176.870 -0.152 0.000 1.073 11 L CA 1.639 56.468 54.840 -0.019 0.000 0.753 11 L CB -0.241 41.845 42.059 0.045 0.000 0.890 11 L HN 0.167 nan 8.230 nan 0.000 0.432 12 V N -2.967 116.793 119.914 -0.257 0.000 2.427 12 V HA -0.209 3.901 4.120 -0.016 0.000 0.248 12 V C 2.083 178.006 176.094 -0.286 0.000 1.051 12 V CA 1.626 63.666 62.300 -0.432 0.000 1.048 12 V CB -0.872 30.621 31.823 -0.549 0.000 0.666 12 V HN 0.517 nan 8.190 nan 0.000 0.456 13 E N 1.939 122.041 120.200 -0.163 0.000 2.058 13 E HA -0.163 4.177 4.350 -0.016 0.000 0.194 13 E C 2.409 178.999 176.600 -0.017 0.000 0.997 13 E CA 1.525 57.890 56.400 -0.058 0.000 0.801 13 E CB -0.500 29.173 29.700 -0.046 0.000 0.746 13 E HN 0.704 nan 8.360 nan 0.000 0.450 14 A N 1.395 124.180 122.820 -0.059 0.000 1.902 14 A HA -0.137 4.173 4.320 -0.016 0.000 0.217 14 A C 2.257 179.770 177.584 -0.118 0.000 1.181 14 A CA 1.037 53.042 52.037 -0.053 0.000 0.623 14 A CB -0.637 18.341 19.000 -0.037 0.000 0.818 14 A HN 0.110 nan 8.150 nan 0.000 0.443 15 L N -2.184 118.882 121.223 -0.261 0.000 2.017 15 L HA -0.201 4.129 4.340 -0.016 0.000 0.208 15 L C 2.552 179.193 176.870 -0.382 0.000 1.073 15 L CA 1.867 56.439 54.840 -0.447 0.000 0.745 15 L CB -0.751 40.743 42.059 -0.942 0.000 0.894 15 L HN 0.572 nan 8.230 nan 0.000 0.432 16 Y N 0.748 120.785 120.300 -0.440 0.000 2.102 16 Y HA -0.328 4.233 4.550 0.019 0.000 0.280 16 Y C 2.323 178.229 175.900 0.010 0.000 1.178 16 Y CA 1.823 59.917 58.100 -0.011 0.000 1.146 16 Y CB -0.301 38.195 38.460 0.061 0.000 0.968 16 Y HN 0.009 nan 8.280 nan 0.000 0.504 17 L N -1.417 119.760 121.223 -0.077 0.000 2.056 17 L HA -0.214 4.117 4.340 -0.016 0.000 0.207 17 L C 2.354 179.151 176.870 -0.122 0.000 1.078 17 L CA 1.144 55.913 54.840 -0.117 0.000 0.749 17 L CB -0.705 41.345 42.059 -0.015 0.000 0.901 17 L HN 0.119 nan 8.230 nan 0.000 0.433 18 V N -1.346 118.515 119.914 -0.088 0.000 2.379 18 V HA -0.254 3.856 4.120 -0.016 0.000 0.245 18 V C 2.203 178.272 176.094 -0.043 0.000 1.044 18 V CA 1.557 63.822 62.300 -0.057 0.000 1.036 18 V CB -0.240 31.556 31.823 -0.045 0.000 0.664 18 V HN 0.553 nan 8.190 nan 0.000 0.453 19 C N -0.082 119.200 119.300 -0.030 0.000 2.618 19 C HA 0.429 4.879 4.460 -0.016 0.000 0.264 19 C C 2.068 177.055 174.990 -0.006 0.000 1.334 19 C CA -0.191 58.849 59.018 0.037 0.000 1.731 19 C CB -1.455 26.392 27.740 0.177 0.000 1.852 19 C HN 0.776 nan 8.230 nan 0.000 0.566 20 G N 1.903 110.638 108.800 -0.108 0.000 2.684 20 G HA2 -0.397 3.553 3.960 -0.016 0.000 0.332 20 G HA3 -0.397 3.553 3.960 -0.016 0.000 0.332 20 G C 0.705 175.548 174.900 -0.095 0.000 1.306 20 G CA 1.302 46.312 45.100 -0.150 0.000 1.002 20 G HN 0.499 nan 8.290 nan 0.000 0.545 21 E N 0.372 120.542 120.200 -0.050 0.000 2.208 21 E HA 0.063 4.403 4.350 -0.016 0.000 0.193 21 E C 2.691 179.287 176.600 -0.006 0.000 0.988 21 E CA 1.005 57.392 56.400 -0.023 0.000 0.828 21 E CB -0.080 29.610 29.700 -0.016 0.000 0.763 21 E HN 0.494 nan 8.360 nan 0.000 0.478 22 R N 0.403 120.908 120.500 0.008 0.000 2.119 22 R HA -0.071 4.259 4.340 -0.016 0.000 0.246 22 R C 1.178 177.490 176.300 0.020 0.000 1.146 22 R CA 1.109 57.222 56.100 0.022 0.000 0.962 22 R CB -0.691 29.640 30.300 0.051 0.000 0.863 22 R HN 0.256 nan 8.270 nan 0.000 0.442 23 G N -0.699 108.136 108.800 0.059 0.000 2.750 23 G HA2 -0.200 3.750 3.960 -0.016 0.000 0.228 23 G HA3 -0.200 3.750 3.960 -0.016 0.000 0.228 23 G C -0.325 174.672 174.900 0.162 0.000 1.367 23 G CA -0.111 45.015 45.100 0.043 0.000 0.871 23 G HN 0.387 nan 8.290 nan 0.000 0.560 24 F N -3.342 116.647 119.950 0.065 0.000 2.711 24 F HA 0.763 5.264 4.527 -0.043 0.000 0.313 24 F C -1.049 174.859 175.800 0.181 0.000 1.141 24 F CA -2.321 55.777 58.000 0.163 0.000 0.941 24 F CB 0.736 39.843 39.000 0.179 0.000 1.349 24 F HN 0.575 nan 8.300 nan 0.000 0.464 25 Y N 1.352 121.859 120.300 0.346 0.000 2.313 25 Y HA 0.533 5.072 4.550 -0.018 0.000 0.332 25 Y C -0.774 175.392 175.900 0.443 0.000 1.071 25 Y CA -1.129 57.119 58.100 0.246 0.000 1.169 25 Y CB 1.144 39.696 38.460 0.152 0.000 1.192 25 Y HN 0.613 nan 8.280 nan 0.000 0.487 26 F N 3.229 123.371 119.950 0.319 0.000 2.769 26 F HA 0.297 4.820 4.527 -0.008 0.000 0.358 26 F C -0.416 175.485 175.800 0.168 0.000 1.285 26 F CA -0.871 57.301 58.000 0.285 0.000 1.199 26 F CB 0.671 39.903 39.000 0.386 0.000 1.558 26 F HN 0.432 nan 8.300 nan 0.000 0.583 27 T N 1.704 116.160 114.554 -0.164 0.000 3.154 27 T HA 0.352 4.692 4.350 -0.016 0.000 0.381 27 T C -1.553 172.978 174.700 -0.283 0.000 1.368 27 T CA -1.605 60.396 62.100 -0.165 0.000 1.155 27 T CB 0.893 69.746 68.868 -0.024 0.000 1.120 27 T HN 0.280 nan 8.240 nan 0.000 0.570 28 P HA 0.016 nan 4.420 nan 0.000 0.228 28 P C 0.367 177.570 177.300 -0.162 0.000 1.151 28 P CA 0.575 63.453 63.100 -0.371 0.000 0.770 28 P CB 0.336 31.832 31.700 -0.340 0.000 0.786 29 K N 0.000 120.334 120.400 -0.110 0.000 0.000 29 K HA 0.000 4.310 4.320 -0.016 0.000 0.000 29 K CA 0.000 56.250 56.287 -0.061 0.000 0.000 29 K CB 0.000 32.476 32.500 -0.040 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000