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 1jbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLPRcTEGPW GWVcM 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 N HA 0.000 4.751 4.740 0.018 0.000 0.220 1 N C 0.000 175.522 175.510 0.020 0.000 1.280 1 N CA 0.000 53.062 53.050 0.019 0.000 0.885 1 N CB 0.000 38.501 38.487 0.024 0.000 1.341 2 L N 1.919 123.154 121.223 0.021 0.000 2.461 2 L HA 0.190 4.540 4.340 0.018 0.000 0.272 2 L C -0.943 175.943 176.870 0.026 0.000 1.197 2 L CA -1.327 53.526 54.840 0.021 0.000 0.836 2 L CB 0.072 42.143 42.059 0.020 0.000 1.105 2 L HN 0.221 8.464 8.230 0.021 0.000 0.477 3 P HA -0.024 4.414 4.420 0.030 0.000 0.271 3 P C -1.208 176.112 177.300 0.034 0.000 1.233 3 P CA -0.322 62.794 63.100 0.027 0.000 0.764 3 P CB 0.215 31.927 31.700 0.019 0.000 0.825 4 R N 3.534 124.063 120.500 0.048 0.000 2.824 4 R HA 0.102 4.477 4.340 0.058 0.000 0.267 4 R C -2.304 174.056 176.300 0.101 0.000 1.035 4 R CA 0.270 56.410 56.100 0.066 0.000 0.887 4 R CB 1.972 32.309 30.300 0.062 0.000 1.262 4 R HN 0.191 8.491 8.270 0.051 0.000 0.487 5 c N 2.737 121.429 118.600 0.153 0.000 2.707 5 c HA 0.939 5.750 4.570 0.210 -0.114 0.313 5 c C -0.847 173.476 174.090 0.389 0.000 1.209 5 c CA -1.747 54.738 56.329 0.260 0.000 1.635 5 c CB 3.642 46.322 42.510 0.283 0.000 2.206 5 c HN 0.381 8.697 8.230 0.144 0.000 0.485 6 T N -0.158 114.595 114.554 0.332 0.000 2.912 6 T HA 0.216 4.628 4.350 0.104 0.000 0.299 6 T C -2.260 172.219 174.700 -0.369 0.000 1.052 6 T CA -1.958 60.172 62.100 0.051 0.000 0.996 6 T CB 2.618 71.482 68.868 -0.007 0.000 1.070 6 T HN 0.981 9.392 8.240 0.286 0.000 0.465 7 E N 4.563 124.074 120.200 -1.148 0.000 2.238 7 E HA -0.104 3.203 4.350 -1.739 0.000 0.264 7 E C -0.483 175.775 176.600 -0.571 0.000 1.136 7 E CA -0.173 55.431 56.400 -1.327 0.000 0.929 7 E CB -0.424 28.470 29.700 -1.344 0.000 1.010 7 E HN 0.214 7.912 8.360 -1.103 0.000 0.440 8 G N 6.561 115.138 108.800 -0.371 0.000 2.552 8 G HA2 0.416 4.247 3.960 -0.215 0.000 0.318 8 G HA3 0.416 4.332 3.960 -0.073 0.000 0.318 8 G C -1.307 173.424 174.900 -0.282 0.000 1.240 8 G CA -1.983 42.989 45.100 -0.213 0.000 1.002 8 G HN -0.040 7.926 8.290 -0.362 0.106 0.493 9 P HA -0.135 3.971 4.420 -0.523 0.000 0.215 9 P C 0.156 177.097 177.300 -0.599 0.000 1.153 9 P CA 1.543 64.209 63.100 -0.725 0.000 0.853 9 P CB 0.246 31.099 31.700 -1.411 0.000 0.788 10 W N -0.854 120.423 121.300 -0.039 0.000 2.676 10 W HA 0.109 4.762 4.660 -0.011 0.000 0.430 10 W C -0.234 176.284 176.519 -0.001 0.000 0.690 10 W CA -1.077 56.259 57.345 -0.014 0.000 2.297 10 W CB -1.487 27.971 29.460 -0.004 0.000 1.361 10 W HN -0.291 7.836 8.180 -0.088 0.000 0.800 11 G N -2.024 106.823 108.800 0.079 0.000 2.693 11 G HA2 -0.316 3.742 3.960 0.027 0.000 0.226 11 G HA3 -0.316 3.747 3.960 0.172 0.000 0.226 11 G C -1.310 173.624 174.900 0.057 0.000 1.354 11 G CA -0.664 44.488 45.100 0.088 0.000 0.873 11 G HN -0.829 7.353 8.290 -0.042 0.082 0.562 12 W N 0.409 121.743 121.300 0.056 0.000 2.469 12 W HA -0.039 4.807 4.660 0.042 -0.161 0.321 12 W C 1.002 177.562 176.519 0.069 0.000 1.415 12 W CA 1.026 58.401 57.345 0.050 0.000 1.308 12 W CB 0.168 29.648 29.460 0.034 0.000 1.368 12 W HN -0.054 8.413 8.180 0.479 0.000 0.546 13 V N -1.116 118.931 119.914 0.221 0.000 2.617 13 V HA 0.431 4.659 4.120 0.180 0.000 0.298 13 V C -1.823 174.382 176.094 0.185 0.000 1.048 13 V CA -1.610 60.800 62.300 0.183 0.000 0.964 13 V CB 2.632 34.548 31.823 0.156 0.000 1.004 13 V HN 0.624 8.889 8.190 0.125 0.000 0.466 14 c N 4.359 123.044 118.600 0.141 0.000 2.563 14 c HA 0.537 5.316 4.570 0.138 -0.126 0.314 14 c C 0.294 174.433 174.090 0.081 0.000 1.199 14 c CA -1.414 54.986 56.329 0.119 0.000 1.564 14 c CB 2.300 44.871 42.510 0.103 0.000 2.173 14 c HN 0.366 8.668 8.230 0.120 0.000 0.485 15 M N 0.000 119.643 119.600 0.071 0.000 2.572 15 M HA 0.000 4.509 4.480 0.048 0.000 0.227 15 M CA 0.000 55.331 55.300 0.051 0.000 0.988 15 M CB 0.000 32.629 32.600 0.048 0.000 1.302 15 M HN 0.000 8.338 8.290 0.080 0.000 0.411