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_D DATA FIRST_RESID 281 DATA SEQUENCE KRPPKLGQIG RSKRVV 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 1.536 122.036 120.500 -0.000 0.000 2.828 282 R HA 0.477 4.817 4.340 -0.000 0.000 0.280 282 R C -2.952 173.348 176.300 -0.000 0.000 1.020 282 R CA -0.885 55.215 56.100 -0.000 0.000 0.855 282 R CB 1.816 32.116 30.300 -0.000 0.000 1.278 282 R HN 0.593 8.863 8.270 -0.000 0.000 0.495 283 P HA 0.546 4.966 4.420 -0.000 0.000 0.318 283 P C -2.779 174.521 177.300 -0.000 0.000 1.364 283 P CA -1.328 61.772 63.100 -0.000 0.000 1.222 283 P CB 1.363 33.063 31.700 -0.000 0.000 1.869 284 P HA 0.188 4.608 4.420 -0.000 0.000 0.271 284 P C -0.403 176.897 177.300 -0.000 0.000 1.218 284 P CA -0.200 62.901 63.100 -0.000 0.000 0.780 284 P CB 0.550 32.250 31.700 -0.000 0.000 0.901 285 K N 1.424 121.824 120.400 -0.000 0.000 2.355 285 K HA 0.007 4.327 4.320 -0.000 0.000 0.270 285 K C 1.163 177.763 176.600 -0.000 0.000 1.003 285 K CA -0.371 55.916 56.287 -0.000 0.000 0.957 285 K CB 0.318 32.818 32.500 -0.000 0.000 0.939 285 K HN 0.362 8.612 8.250 -0.000 0.000 0.482 286 L N 3.464 124.687 121.223 -0.000 0.000 2.189 286 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 286 L C 1.870 178.740 176.870 -0.000 0.000 1.097 286 L CA 2.255 57.096 54.840 -0.000 0.000 0.764 286 L CB -0.675 41.384 42.059 -0.000 0.000 0.900 286 L HN 0.921 9.151 8.230 -0.000 0.000 0.436 287 G N -1.380 107.420 108.800 -0.000 0.000 2.433 287 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 287 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 287 G C 1.439 176.339 174.900 -0.000 0.000 1.186 287 G CA 0.753 45.853 45.100 -0.000 0.000 0.779 287 G HN 0.533 8.823 8.290 -0.000 0.000 0.543 288 Q N 0.028 119.828 119.800 -0.000 0.000 2.170 288 Q HA -0.072 4.268 4.340 -0.000 0.000 0.203 288 Q C 2.595 178.595 176.000 -0.000 0.000 0.976 288 Q CA 1.503 57.306 55.803 -0.000 0.000 0.858 288 Q CB -0.316 28.422 28.738 -0.000 0.000 0.907 288 Q HN 0.832 9.102 8.270 -0.000 0.000 0.433 289 I N -3.717 116.853 120.570 -0.000 0.000 2.500 289 I HA 0.203 4.373 4.170 -0.000 0.000 0.252 289 I C 1.148 177.265 176.117 -0.000 0.000 1.142 289 I CA 0.833 62.133 61.300 -0.000 0.000 1.451 289 I CB -0.276 37.724 38.000 -0.000 0.000 1.093 289 I HN 0.155 8.365 8.210 -0.000 0.000 0.430 290 G N 1.580 110.380 108.800 -0.000 0.000 2.500 290 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 290 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 290 G C -0.682 174.218 174.900 -0.000 0.000 1.283 290 G CA -0.573 44.527 45.100 -0.000 0.000 0.960 290 G HN 0.434 8.724 8.290 -0.000 0.000 0.528 291 R N 0.788 121.288 120.500 -0.000 0.000 2.352 291 R HA 0.618 4.958 4.340 -0.000 0.000 0.304 291 R C 0.895 177.195 176.300 -0.000 0.000 1.104 291 R CA 0.334 56.434 56.100 -0.000 0.000 0.991 291 R CB 1.194 31.494 30.300 -0.000 0.000 1.140 291 R HN 2.019 10.289 8.270 -0.000 0.000 0.540 292 S N 1.304 117.004 115.700 -0.000 0.000 2.848 292 S HA -0.377 4.093 4.470 -0.000 0.000 0.633 292 S C 0.652 175.252 174.600 -0.000 0.000 3.136 292 S CA 1.462 59.662 58.200 -0.000 0.000 3.383 292 S CB -0.115 63.085 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 0.055 120.455 120.400 -0.000 0.000 3.148 293 K HA 0.254 4.574 4.320 -0.000 0.000 0.219 293 K C 0.114 176.714 176.600 -0.000 0.000 2.206 293 K CA 0.475 56.762 56.287 -0.000 0.000 1.506 293 K CB 0.108 32.608 32.500 -0.000 0.000 2.496 293 K HN 1.232 9.482 8.250 -0.000 0.000 0.570 294 R N 0.083 120.583 120.500 -0.000 0.000 4.883 294 R HA -0.038 4.302 4.340 -0.000 0.000 0.225 294 R C -2.138 174.162 176.300 -0.000 0.000 0.679 294 R CA 0.438 56.538 56.100 -0.000 0.000 0.970 294 R CB -0.781 29.519 30.300 -0.000 0.000 1.349 294 R HN 0.179 8.449 8.270 -0.000 0.000 0.479 295 V N 4.417 124.331 119.914 -0.000 0.000 2.653 295 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 295 V C -0.716 175.378 176.094 -0.000 0.000 1.097 295 V CA -0.688 61.612 62.300 -0.000 0.000 0.908 295 V CB 1.616 33.439 31.823 -0.000 0.000 1.024 295 V HN 0.484 8.674 8.190 -0.000 0.000 0.435 296 V N 0.000 119.914 119.914 -0.000 0.000 2.409 296 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 296 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 296 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 296 V HN 0.000 8.190 8.190 -0.000 0.000 0.556