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 2nwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE cSWRGLENHR Mc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.962 174.090 -0.213 0.000 1.270 1 c CA 0.000 56.176 56.329 -0.256 0.000 1.963 1 c CB 0.000 42.404 42.510 -0.176 0.000 2.134 2 S N 0.031 115.529 115.700 -0.338 0.000 2.517 2 S HA 0.119 4.589 4.470 -0.000 0.000 0.214 2 S C 0.258 174.917 174.600 0.098 0.000 0.991 2 S CA 0.358 58.474 58.200 -0.139 0.000 0.906 2 S CB 0.152 63.278 63.200 -0.123 0.000 0.789 2 S HN 0.569 nan 8.310 nan 0.000 0.513 3 W N 2.172 123.454 121.300 -0.030 0.000 2.481 3 W HA 0.581 5.241 4.660 -0.000 0.000 0.369 3 W C 0.119 176.617 176.519 -0.035 0.000 1.235 3 W CA -1.981 55.346 57.345 -0.029 0.000 1.344 3 W CB -0.188 29.253 29.460 -0.031 0.000 1.360 3 W HN -0.139 nan 8.180 nan 0.000 0.658 4 R N 0.348 120.984 120.500 0.226 0.000 2.590 4 R HA 0.422 4.762 4.340 -0.000 0.000 0.274 4 R C 1.033 177.393 176.300 0.100 0.000 1.061 4 R CA 1.361 57.530 56.100 0.115 0.000 1.081 4 R CB -0.190 30.154 30.300 0.074 0.000 0.984 4 R HN 0.791 nan 8.270 nan 0.000 0.448 5 G N 1.101 109.930 108.800 0.047 0.000 2.316 5 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.203 5 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.203 5 G C 0.337 175.135 174.900 -0.169 0.000 0.999 5 G CA -0.243 44.857 45.100 0.000 0.000 0.649 5 G HN 0.469 nan 8.290 nan 0.000 0.489 6 L N 1.980 123.086 121.223 -0.195 0.000 2.959 6 L HA 0.295 4.635 4.340 -0.000 0.000 0.259 6 L C 0.660 177.486 176.870 -0.074 0.000 1.185 6 L CA -0.338 54.229 54.840 -0.455 0.000 0.998 6 L CB 0.302 42.150 42.059 -0.353 0.000 1.337 6 L HN 0.354 nan 8.230 nan 0.000 0.555 7 E N 0.189 120.438 120.200 0.082 0.000 2.383 7 E HA -0.057 4.293 4.350 -0.000 0.000 0.264 7 E C -0.007 176.728 176.600 0.226 0.000 1.050 7 E CA -0.259 56.216 56.400 0.124 0.000 0.896 7 E CB 0.397 30.148 29.700 0.084 0.000 0.982 7 E HN 0.147 nan 8.360 nan 0.000 0.424 8 N N 0.874 119.651 118.700 0.128 0.000 2.735 8 N HA -0.196 4.543 4.740 -0.000 0.000 0.248 8 N C -1.459 174.079 175.510 0.047 0.000 1.083 8 N CA 0.709 53.802 53.050 0.073 0.000 0.703 8 N CB -1.510 36.997 38.487 0.033 0.000 1.005 8 N HN 0.547 nan 8.380 nan 0.000 0.550 9 H N -0.014 119.051 119.070 -0.009 0.000 2.476 9 H HA 0.183 4.739 4.556 -0.000 0.000 0.328 9 H C 1.317 176.636 175.328 -0.015 0.000 1.073 9 H CA -0.506 55.535 56.048 -0.011 0.000 1.229 9 H CB 1.407 31.160 29.762 -0.015 0.000 1.432 9 H HN 0.278 nan 8.280 nan 0.000 0.477 10 R N 3.781 124.297 120.500 0.026 0.000 2.113 10 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 10 R C 2.220 178.538 176.300 0.030 0.000 1.142 10 R CA 2.605 58.714 56.100 0.015 0.000 0.953 10 R CB -0.141 30.154 30.300 -0.008 0.000 0.860 10 R HN 0.721 nan 8.270 nan 0.000 0.438 11 M N -0.122 119.507 119.600 0.048 0.000 2.144 11 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 11 M C 1.042 177.348 176.300 0.010 0.000 1.067 11 M CA 1.407 56.722 55.300 0.025 0.000 1.095 11 M CB -0.738 31.878 32.600 0.027 0.000 1.365 11 M HN 0.082 nan 8.290 nan 0.000 0.406 12 c N 0.000 118.613 118.600 0.022 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 12 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 12 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568