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 3kl8_1_B DATA FIRST_RESID 281 DATA SEQUENCE KRPPKLGQIG RSKRVVIA 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 281 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 281 K C 0.000 176.600 176.600 -0.000 0.000 0.988 281 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 281 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 282 R N 1.172 121.672 120.500 -0.000 0.000 2.829 282 R HA 0.483 4.823 4.340 -0.000 0.000 0.283 282 R C -2.964 173.336 176.300 -0.000 0.000 1.013 282 R CA -0.769 55.331 56.100 -0.000 0.000 0.848 282 R CB 1.813 32.113 30.300 -0.000 0.000 1.291 282 R HN 0.566 8.836 8.270 -0.000 0.000 0.496 283 P HA 0.516 4.936 4.420 -0.000 0.000 0.328 283 P C -2.825 174.475 177.300 -0.000 0.000 1.359 283 P CA -1.239 61.861 63.100 -0.000 0.000 1.283 283 P CB 1.529 33.229 31.700 -0.000 0.000 2.072 284 P HA 0.230 4.650 4.420 -0.000 0.000 0.272 284 P C -0.496 176.804 177.300 -0.000 0.000 1.223 284 P CA -0.321 62.779 63.100 -0.000 0.000 0.784 284 P CB 0.619 32.319 31.700 -0.000 0.000 0.923 285 K N 1.160 121.560 120.400 -0.000 0.000 2.355 285 K HA 0.021 4.341 4.320 -0.000 0.000 0.270 285 K C 1.141 177.741 176.600 -0.000 0.000 1.003 285 K CA -0.436 55.851 56.287 -0.000 0.000 0.957 285 K CB 0.307 32.807 32.500 -0.000 0.000 0.939 285 K HN 0.360 8.610 8.250 -0.000 0.000 0.482 286 L N 3.227 124.450 121.223 -0.000 0.000 2.189 286 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 286 L C 1.853 178.723 176.870 -0.000 0.000 1.097 286 L CA 2.195 57.035 54.840 -0.000 0.000 0.764 286 L CB -0.643 41.416 42.059 -0.000 0.000 0.900 286 L HN 0.920 9.150 8.230 -0.000 0.000 0.436 287 G N -1.487 107.313 108.800 -0.000 0.000 2.404 287 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 287 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 287 G C 1.440 176.340 174.900 -0.000 0.000 1.174 287 G CA 0.692 45.791 45.100 -0.000 0.000 0.780 287 G HN 0.519 8.809 8.290 -0.000 0.000 0.537 288 Q N 0.015 119.815 119.800 -0.000 0.000 2.135 288 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 288 Q C 2.605 178.605 176.000 -0.000 0.000 0.981 288 Q CA 1.595 57.398 55.803 -0.000 0.000 0.856 288 Q CB -0.331 28.407 28.738 -0.000 0.000 0.902 288 Q HN 0.820 9.090 8.270 -0.000 0.000 0.425 289 I N -3.619 116.951 120.570 -0.000 0.000 2.500 289 I HA 0.188 4.358 4.170 -0.000 0.000 0.252 289 I C 1.151 177.268 176.117 -0.000 0.000 1.142 289 I CA 0.852 62.152 61.300 -0.000 0.000 1.451 289 I CB -0.313 37.687 38.000 -0.000 0.000 1.093 289 I HN 0.172 8.382 8.210 -0.000 0.000 0.430 290 G N 1.604 110.404 108.800 -0.000 0.000 2.500 290 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.209 290 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.209 290 G C -0.656 174.244 174.900 -0.000 0.000 1.283 290 G CA -0.534 44.566 45.100 -0.000 0.000 0.960 290 G HN 0.442 8.732 8.290 -0.000 0.000 0.528 291 R N 0.771 121.271 120.500 -0.000 0.000 2.352 291 R HA 0.619 4.959 4.340 -0.000 0.000 0.304 291 R C 0.878 177.178 176.300 -0.000 0.000 1.104 291 R CA 0.341 56.441 56.100 -0.000 0.000 0.991 291 R CB 1.198 31.498 30.300 -0.000 0.000 1.140 291 R HN 2.033 10.303 8.270 -0.000 0.000 0.540 292 S N 1.290 116.990 115.700 -0.000 0.000 2.848 292 S HA -0.378 4.092 4.470 -0.000 0.000 0.633 292 S C 0.648 175.248 174.600 -0.000 0.000 3.136 292 S CA 1.460 59.660 58.200 -0.000 0.000 3.383 292 S CB -0.123 63.077 63.200 -0.000 0.000 0.331 292 S HN 0.855 9.165 8.310 -0.000 0.000 1.769 293 K N 0.049 120.449 120.400 -0.000 0.000 3.172 293 K HA 0.245 4.565 4.320 -0.000 0.000 0.237 293 K C 0.103 176.703 176.600 -0.000 0.000 2.324 293 K CA 0.477 56.764 56.287 -0.000 0.000 1.521 293 K CB 0.075 32.575 32.500 -0.000 0.000 2.603 293 K HN 1.232 9.482 8.250 -0.000 0.000 0.537 294 R N 0.238 120.738 120.500 -0.000 0.000 4.883 294 R HA -0.037 4.303 4.340 -0.000 0.000 0.225 294 R C -2.119 174.181 176.300 -0.000 0.000 0.679 294 R CA 0.486 56.586 56.100 -0.000 0.000 0.970 294 R CB -0.767 29.533 30.300 -0.000 0.000 1.349 294 R HN 0.198 8.468 8.270 -0.000 0.000 0.479 295 V N 3.522 123.436 119.914 -0.000 0.000 2.924 295 V HA 0.543 4.663 4.120 -0.000 0.000 0.300 295 V C -0.968 175.126 176.094 -0.000 0.000 1.227 295 V CA -0.901 61.399 62.300 -0.000 0.000 0.954 295 V CB 2.189 34.011 31.823 -0.000 0.000 1.055 295 V HN 0.480 8.670 8.190 -0.000 0.000 0.429 296 V N 6.145 126.059 119.914 -0.000 0.000 3.012 296 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 296 V C -0.593 175.501 176.094 -0.000 0.000 1.166 296 V CA -0.431 61.869 62.300 -0.000 0.000 0.974 296 V CB 2.645 34.468 31.823 -0.000 0.000 1.040 296 V HN 0.642 8.832 8.190 -0.000 0.000 0.428 297 I N 1.080 121.650 120.570 -0.000 0.000 4.676 297 I HA 0.781 4.951 4.170 -0.000 0.000 0.306 297 I C 0.135 176.252 176.117 -0.000 0.000 1.178 297 I CA 0.235 61.535 61.300 -0.000 0.000 1.335 297 I CB 0.813 38.813 38.000 -0.000 0.000 1.541 297 I HN 0.457 8.667 8.210 -0.000 0.000 0.469 298 A N 0.000 122.820 122.820 -0.000 0.000 0.000 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 298 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 298 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 298 A HN 0.000 8.150 8.150 -0.000 0.000 0.000