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 1j8h_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.234 177.300 -0.111 0.000 1.155 306 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 306 P CB 0.000 31.605 31.700 -0.158 0.000 0.726 307 K N 1.360 121.694 120.400 -0.110 0.000 2.463 307 K HA 0.514 4.834 4.320 0.000 0.000 0.255 307 K C -1.098 175.466 176.600 -0.060 0.000 0.942 307 K CA -0.642 55.611 56.287 -0.055 0.000 0.814 307 K CB 0.899 33.394 32.500 -0.009 0.000 1.122 307 K HN 0.361 nan 8.250 nan 0.000 0.425 308 Y N 1.638 121.938 120.300 -0.000 0.000 2.397 308 Y HA 0.195 4.745 4.550 -0.000 0.000 0.335 308 Y C 0.204 176.104 175.900 -0.000 0.000 1.213 308 Y CA 0.079 58.179 58.100 -0.000 0.000 1.391 308 Y CB 1.308 39.768 38.460 -0.000 0.000 1.293 308 Y HN 0.233 nan 8.280 nan 0.000 0.557 309 V N 5.034 125.057 119.914 0.182 0.000 2.604 309 V HA 0.425 4.545 4.120 0.000 0.000 0.305 309 V C -0.765 175.381 176.094 0.086 0.000 1.043 309 V CA -1.023 61.336 62.300 0.099 0.000 0.888 309 V CB 1.429 33.287 31.823 0.058 0.000 0.995 309 V HN 0.812 nan 8.190 nan 0.000 0.429 310 K N 4.387 124.819 120.400 0.053 0.000 2.090 310 K HA 0.627 4.947 4.320 0.000 0.000 0.250 310 K C -0.549 176.066 176.600 0.025 0.000 1.004 310 K CA -0.633 55.672 56.287 0.031 0.000 0.919 310 K CB 1.208 33.718 32.500 0.016 0.000 1.045 310 K HN 0.556 nan 8.250 nan 0.000 0.471 311 Q N 1.604 121.414 119.800 0.016 0.000 2.230 311 Q HA 0.162 4.502 4.340 0.000 0.000 0.253 311 Q C -1.196 174.809 176.000 0.008 0.000 0.919 311 Q CA -0.473 55.339 55.803 0.013 0.000 0.908 311 Q CB 1.183 29.927 28.738 0.011 0.000 1.245 311 Q HN 0.778 nan 8.270 nan 0.000 0.437 312 N N 0.559 119.263 118.700 0.008 0.000 2.508 312 N HA 0.243 4.983 4.740 0.000 0.000 0.264 312 N C -1.057 174.454 175.510 0.003 0.000 1.216 312 N CA -0.315 52.738 53.050 0.005 0.000 0.943 312 N CB 1.048 39.538 38.487 0.005 0.000 1.113 312 N HN 0.422 nan 8.380 nan 0.000 0.447 313 T N 1.909 116.464 114.554 0.002 0.000 2.758 313 T HA 0.310 4.660 4.350 0.000 0.000 0.285 313 T C 0.185 174.885 174.700 0.001 0.000 0.981 313 T CA -0.625 61.476 62.100 0.000 0.000 0.965 313 T CB 0.249 69.117 68.868 -0.001 0.000 0.927 313 T HN 0.324 nan 8.240 nan 0.000 0.448 314 L N 2.924 124.148 121.223 0.001 0.000 2.417 314 L HA 0.385 4.725 4.340 0.000 0.000 0.268 314 L C 0.760 177.630 176.870 0.000 0.000 1.158 314 L CA -0.526 54.315 54.840 0.001 0.000 0.819 314 L CB 0.526 42.585 42.059 0.001 0.000 1.112 314 L HN 0.451 nan 8.230 nan 0.000 0.458 315 K N 2.350 122.750 120.400 0.001 0.000 2.258 315 K HA 0.286 4.606 4.320 0.000 0.000 0.284 315 K C -0.430 176.170 176.600 0.000 0.000 1.051 315 K CA -0.841 55.446 56.287 0.000 0.000 0.923 315 K CB 0.782 33.282 32.500 0.000 0.000 1.046 315 K HN 0.240 nan 8.250 nan 0.000 0.474 316 L N 2.720 123.942 121.223 -0.000 0.000 2.473 316 L HA 0.096 4.436 4.340 0.000 0.000 0.265 316 L C 0.434 177.304 176.870 0.000 0.000 1.243 316 L CA 0.431 55.271 54.840 -0.000 0.000 0.822 316 L CB -0.132 41.927 42.059 -0.000 0.000 1.101 316 L HN 0.811 nan 8.230 nan 0.000 0.507 317 A N 0.943 123.763 122.820 0.000 0.000 2.409 317 A HA 0.505 4.825 4.320 0.000 0.000 0.262 317 A C 0.416 178.000 177.584 -0.000 0.000 1.113 317 A CA -0.298 51.739 52.037 0.000 0.000 0.790 317 A CB -0.201 18.799 19.000 0.000 0.000 1.046 317 A HN 0.754 nan 8.150 nan 0.000 0.496 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.350 4.350 0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000