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 1ku8_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEQSGISQTV IVGPWGAK 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 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 E N 0.702 120.901 120.200 -0.002 0.000 2.259 2 E HA 0.180 4.530 4.350 0.001 0.000 0.281 2 E C -0.718 175.881 176.600 -0.001 0.000 1.037 2 E CA -0.362 56.037 56.400 -0.001 0.000 0.854 2 E CB 0.620 30.320 29.700 -0.001 0.000 1.051 2 E HN 0.521 nan 8.360 nan 0.000 0.409 3 Q N 2.016 121.815 119.800 -0.001 0.000 2.260 3 Q HA 0.504 4.844 4.340 0.001 0.000 0.242 3 Q C -0.265 175.734 176.000 -0.001 0.000 0.932 3 Q CA -0.836 54.966 55.803 -0.001 0.000 0.891 3 Q CB 1.330 30.067 28.738 -0.001 0.000 1.222 3 Q HN 0.493 nan 8.270 nan 0.000 0.453 4 S N 0.168 115.867 115.700 -0.001 0.000 2.758 4 S HA 0.572 5.043 4.470 0.001 0.000 0.292 4 S C 0.722 175.322 174.600 -0.000 0.000 1.131 4 S CA -0.487 57.712 58.200 -0.001 0.000 0.997 4 S CB 1.143 64.342 63.200 -0.001 0.000 1.111 4 S HN 0.828 nan 8.310 nan 0.000 0.552 5 G N -0.421 108.379 108.800 0.000 0.000 3.314 5 G HA2 0.319 4.279 3.960 0.001 0.000 0.238 5 G HA3 0.319 4.279 3.960 0.001 0.000 0.238 5 G C -0.018 174.882 174.900 0.001 0.000 1.184 5 G CA -0.324 44.776 45.100 0.000 0.000 0.806 5 G HN 0.617 nan 8.290 nan 0.000 0.536 6 I N 1.241 121.812 120.570 0.001 0.000 2.315 6 I HA 0.197 4.368 4.170 0.001 0.000 0.291 6 I C 0.626 176.743 176.117 0.001 0.000 1.006 6 I CA -0.484 60.817 61.300 0.001 0.000 1.265 6 I CB 1.798 39.798 38.000 0.000 0.000 1.387 6 I HN -0.037 nan 8.210 nan 0.000 0.475 7 S N 5.655 121.357 115.700 0.002 0.000 2.560 7 S HA 0.127 4.598 4.470 0.001 0.000 0.284 7 S C -0.094 174.507 174.600 0.003 0.000 1.327 7 S CA -0.469 57.732 58.200 0.002 0.000 1.055 7 S CB 0.375 63.577 63.200 0.003 0.000 0.868 7 S HN 0.441 nan 8.310 nan 0.000 0.506 8 Q N 2.329 122.131 119.800 0.003 0.000 2.226 8 Q HA 0.569 4.909 4.340 0.001 0.000 0.256 8 Q C -0.621 175.382 176.000 0.004 0.000 0.962 8 Q CA -0.358 55.447 55.803 0.003 0.000 0.887 8 Q CB 1.908 30.647 28.738 0.001 0.000 1.282 8 Q HN 0.749 nan 8.270 nan 0.000 0.449 9 T N -0.193 114.364 114.554 0.005 0.000 2.933 9 T HA 0.327 4.678 4.350 0.001 0.000 0.305 9 T C -0.323 174.382 174.700 0.009 0.000 1.092 9 T CA -0.572 61.533 62.100 0.008 0.000 1.008 9 T CB 1.768 70.642 68.868 0.011 0.000 1.102 9 T HN 0.254 nan 8.240 nan 0.000 0.469 10 V N 3.331 123.252 119.914 0.011 0.000 2.763 10 V HA 0.309 4.429 4.120 0.001 0.000 0.306 10 V C -0.022 176.082 176.094 0.017 0.000 1.059 10 V CA 0.253 62.561 62.300 0.013 0.000 1.138 10 V CB 0.283 32.117 31.823 0.017 0.000 0.940 10 V HN 0.664 nan 8.190 nan 0.000 0.489 11 I N 4.685 125.262 120.570 0.011 0.000 2.534 11 I HA 0.465 4.636 4.170 0.001 0.000 0.288 11 I C -0.546 175.573 176.117 0.003 0.000 1.077 11 I CA -0.777 60.532 61.300 0.015 0.000 1.051 11 I CB 2.154 40.155 38.000 0.001 0.000 1.234 11 I HN 0.472 nan 8.210 nan 0.000 0.425 12 V N 2.513 122.447 119.914 0.035 0.000 2.667 12 V HA 1.102 5.223 4.120 0.001 0.000 0.308 12 V C 0.241 176.249 176.094 -0.145 0.000 1.048 12 V CA -0.118 62.180 62.300 -0.004 0.000 0.928 12 V CB 0.987 32.907 31.823 0.160 0.000 1.004 12 V HN 1.114 nan 8.190 nan 0.000 0.444 13 G N 3.108 111.579 108.800 -0.549 0.000 2.331 13 G HA2 0.228 4.188 3.960 0.001 0.000 0.402 13 G HA3 0.228 4.188 3.960 0.001 0.000 0.402 13 G C -2.964 171.616 174.900 -0.534 0.000 1.275 13 G CA -0.231 44.330 45.100 -0.900 0.000 1.003 13 G HN 1.074 nan 8.290 nan 0.000 0.500 14 P HA 0.614 nan 4.420 nan 0.000 0.283 14 P C -1.081 175.954 177.300 -0.441 0.000 1.271 14 P CA -0.516 62.392 63.100 -0.320 0.000 0.841 14 P CB 1.114 32.745 31.700 -0.114 0.000 1.122 15 W N -0.011 121.289 121.300 -0.000 0.000 2.587 15 W HA 0.491 5.151 4.660 -0.000 0.000 0.324 15 W C 0.459 176.978 176.519 -0.000 0.000 1.040 15 W CA 0.456 57.801 57.345 -0.000 0.000 1.222 15 W CB 1.939 31.399 29.460 -0.000 0.000 1.381 15 W HN 0.956 nan 8.180 nan 0.000 0.483 16 G N 0.929 109.839 108.800 0.183 0.000 2.255 16 G HA2 0.191 4.152 3.960 0.001 0.000 0.216 16 G HA3 0.191 4.152 3.960 0.001 0.000 0.216 16 G C -1.117 173.817 174.900 0.057 0.000 1.307 16 G CA -0.434 44.732 45.100 0.110 0.000 1.162 16 G HN 0.708 nan 8.290 nan 0.000 0.494 17 A N 0.467 123.310 122.820 0.039 0.000 2.488 17 A HA 0.581 4.902 4.320 0.001 0.000 0.249 17 A C 0.617 178.204 177.584 0.004 0.000 1.083 17 A CA 0.671 52.720 52.037 0.020 0.000 0.768 17 A CB 0.198 19.208 19.000 0.017 0.000 1.017 17 A HN 0.627 nan 8.150 nan 0.000 0.496 18 K N 0.000 120.397 120.400 -0.005 0.000 0.000 18 K HA 0.000 4.320 4.320 0.001 0.000 0.000 18 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 18 K CB 0.000 32.485 32.500 -0.026 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000