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 1w70_1_D DATA FIRST_RESID 360 DATA SEQUENCE KPQPAVPPRP S 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 360 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 360 K C 0.000 176.600 176.600 -0.000 0.000 0.988 360 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 360 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 361 P HA 0.356 4.776 4.420 -0.000 0.000 0.269 361 P C -0.804 176.496 177.300 -0.000 0.000 1.215 361 P CA -0.422 62.678 63.100 -0.000 0.000 0.780 361 P CB 0.582 32.282 31.700 -0.000 0.000 0.898 362 Q N 1.092 120.892 119.800 -0.000 0.000 2.399 362 Q HA 0.512 4.852 4.340 -0.000 0.000 0.276 362 Q C -2.222 173.778 176.000 -0.000 0.000 1.098 362 Q CA -1.755 54.048 55.803 -0.000 0.000 0.827 362 Q CB 0.103 28.841 28.738 -0.000 0.000 1.386 362 Q HN 0.351 8.621 8.270 -0.000 0.000 0.443 363 P HA 0.293 4.713 4.420 -0.000 0.000 0.272 363 P C -1.095 176.205 177.300 -0.000 0.000 1.223 363 P CA -0.307 62.794 63.100 -0.000 0.000 0.784 363 P CB 0.433 32.133 31.700 -0.000 0.000 0.923 364 A N 1.799 124.619 122.820 -0.000 0.000 2.407 364 A HA 0.287 4.607 4.320 -0.000 0.000 0.248 364 A C 0.004 177.588 177.584 -0.000 0.000 1.082 364 A CA -0.486 51.551 52.037 -0.000 0.000 0.785 364 A CB 0.085 19.085 19.000 -0.000 0.000 1.020 364 A HN 0.411 8.561 8.150 -0.000 0.000 0.489 365 V N 5.397 125.311 119.914 -0.000 0.000 2.470 365 V HA 0.210 4.330 4.120 -0.000 0.000 0.276 365 V C -1.211 174.883 176.094 -0.000 0.000 1.040 365 V CA -0.740 61.559 62.300 -0.000 0.000 1.008 365 V CB 0.359 32.182 31.823 -0.000 0.000 0.990 365 V HN 0.953 9.143 8.190 -0.000 0.000 0.477 366 P HA 0.356 4.776 4.420 -0.000 0.000 0.274 366 P C -2.706 174.594 177.300 -0.000 0.000 1.256 366 P CA -1.501 61.599 63.100 -0.000 0.000 0.795 366 P CB -0.182 31.518 31.700 -0.000 0.000 1.038 367 P HA 0.214 4.634 4.420 -0.000 0.000 0.265 367 P C -0.012 177.288 177.300 -0.000 0.000 1.193 367 P CA 0.060 63.160 63.100 -0.000 0.000 0.765 367 P CB 0.287 31.987 31.700 -0.000 0.000 0.823 368 R N 3.885 124.385 120.500 -0.000 0.000 2.679 368 R HA 0.090 4.430 4.340 -0.000 0.000 0.268 368 R C -0.422 175.878 176.300 -0.000 0.000 1.044 368 R CA -0.639 55.461 56.100 -0.000 0.000 1.105 368 R CB -0.772 29.528 30.300 -0.000 0.000 0.989 368 R HN 0.502 8.772 8.270 -0.000 0.000 0.447 369 P HA 0.037 4.457 4.420 -0.000 0.000 0.213 369 P C -0.197 177.103 177.300 -0.000 0.000 1.170 369 P CA 1.367 64.467 63.100 -0.000 0.000 0.893 369 P CB 0.214 31.913 31.700 -0.000 0.000 0.784 370 S N 0.000 115.700 115.700 -0.000 0.000 0.000 370 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 370 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 370 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 370 S HN 0.000 8.310 8.310 -0.000 0.000 0.000