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 1ns3_1_D DATA FIRST_RESID 220 DATA SEQUENCE KGSVVIVGRI ILS 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N 0.730 109.530 108.800 -0.000 0.000 2.483 221 G HA2 0.384 4.344 3.960 -0.000 0.000 0.248 221 G HA3 0.384 4.344 3.960 -0.000 0.000 0.248 221 G C -0.427 174.473 174.900 -0.000 0.000 1.248 221 G CA -0.035 45.065 45.100 -0.000 0.000 0.838 221 G HN 0.263 8.553 8.290 -0.000 0.000 0.566 222 S N -0.528 115.172 115.700 -0.000 0.000 2.638 222 S HA 0.505 4.975 4.470 -0.000 0.000 0.298 222 S C 0.449 175.049 174.600 -0.000 0.000 1.111 222 S CA -0.705 57.495 58.200 -0.000 0.000 1.027 222 S CB 1.891 65.091 63.200 -0.000 0.000 1.064 222 S HN 0.505 8.815 8.310 -0.000 0.000 0.525 223 V N 1.561 121.475 119.914 -0.000 0.000 3.237 223 V HA 0.316 4.436 4.120 -0.000 0.000 0.305 223 V C -0.233 175.861 176.094 -0.000 0.000 1.096 223 V CA -0.013 62.287 62.300 -0.000 0.000 1.130 223 V CB 1.006 32.829 31.823 -0.000 0.000 1.048 223 V HN 0.664 8.854 8.190 -0.000 0.000 0.484 224 V N 3.399 123.313 119.914 -0.000 0.000 2.653 224 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 224 V C -0.408 175.686 176.094 -0.000 0.000 1.097 224 V CA -0.492 61.808 62.300 -0.000 0.000 0.908 224 V CB 1.725 33.548 31.823 -0.000 0.000 1.024 224 V HN 0.654 8.844 8.190 -0.000 0.000 0.435 225 I N 4.237 124.807 120.570 -0.000 0.000 2.668 225 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 225 I C 0.976 177.093 176.117 -0.000 0.000 1.168 225 I CA 0.517 61.817 61.300 -0.000 0.000 1.424 225 I CB 1.024 39.024 38.000 -0.000 0.000 1.377 225 I HN 0.417 8.627 8.210 -0.000 0.000 0.560 226 V N 5.456 125.370 119.914 -0.000 0.000 3.605 226 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 226 V C 0.794 176.888 176.094 -0.000 0.000 1.386 226 V CA 0.751 63.051 62.300 -0.000 0.000 1.053 226 V CB 0.090 31.913 31.823 -0.000 0.000 0.857 226 V HN 1.032 9.222 8.190 -0.000 0.000 0.436 227 G N 0.745 109.545 108.800 -0.000 0.000 2.320 227 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 227 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 227 G C -1.527 173.373 174.900 -0.000 0.000 1.306 227 G CA -0.762 44.337 45.100 -0.000 0.000 0.836 227 G HN 0.283 8.573 8.290 -0.000 0.000 0.517 228 R N -1.305 119.195 120.500 -0.000 0.000 2.774 228 R HA 0.782 5.122 4.340 -0.000 0.000 0.272 228 R C -1.377 174.923 176.300 -0.000 0.000 1.000 228 R CA -1.072 55.028 56.100 -0.000 0.000 0.906 228 R CB 1.911 32.211 30.300 -0.000 0.000 1.227 228 R HN 0.407 8.677 8.270 -0.000 0.000 0.468 229 I N 2.660 123.230 120.570 -0.000 0.000 2.354 229 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 229 I C -0.497 175.620 176.117 -0.000 0.000 1.007 229 I CA -0.817 60.483 61.300 -0.000 0.000 1.167 229 I CB 1.573 39.573 38.000 -0.000 0.000 1.320 229 I HN 0.455 8.665 8.210 -0.000 0.000 0.458 230 I N 7.321 127.891 120.570 -0.000 0.000 2.291 230 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 230 I C 0.210 176.327 176.117 -0.000 0.000 1.050 230 I CA -0.377 60.922 61.300 -0.000 0.000 1.245 230 I CB 0.629 38.629 38.000 -0.000 0.000 1.405 230 I HN 0.344 8.554 8.210 -0.000 0.000 0.478 231 L N 6.381 127.604 121.223 -0.000 0.000 2.467 231 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 231 L C 0.532 177.402 176.870 -0.000 0.000 1.205 231 L CA 0.383 55.223 54.840 -0.000 0.000 0.828 231 L CB 0.599 42.658 42.059 -0.000 0.000 1.101 231 L HN 0.788 9.018 8.230 -0.000 0.000 0.479 232 S N 0.000 115.700 115.700 -0.000 0.000 0.000 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 232 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.000