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 1jxp_1_C DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LS 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 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G C 0.000 174.900 174.900 -0.000 0.000 0.946 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 222 S N -1.117 114.583 115.700 -0.000 0.000 2.606 222 S HA 0.498 4.968 4.470 -0.000 0.000 0.257 222 S C 0.561 175.161 174.600 -0.000 0.000 1.327 222 S CA -0.484 57.716 58.200 -0.000 0.000 0.984 222 S CB 1.491 64.691 63.200 -0.000 0.000 0.941 222 S HN 0.690 9.000 8.310 -0.000 0.000 0.576 223 V N 1.750 121.664 119.914 -0.000 0.000 2.509 223 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 223 V C -0.230 175.864 176.094 -0.000 0.000 1.047 223 V CA -0.315 61.985 62.300 -0.000 0.000 0.952 223 V CB 1.341 33.164 31.823 -0.000 0.000 0.988 223 V HN 0.616 8.806 8.190 -0.000 0.000 0.469 224 V N 5.875 125.789 119.914 -0.000 0.000 2.680 224 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 224 V C -0.122 175.972 176.094 -0.000 0.000 1.052 224 V CA -0.680 61.620 62.300 -0.000 0.000 0.908 224 V CB 2.161 33.984 31.823 -0.000 0.000 1.001 224 V HN 0.650 8.840 8.190 -0.000 0.000 0.431 225 I N 4.444 125.014 120.570 -0.000 0.000 2.379 225 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 225 I C 0.949 177.066 176.117 -0.000 0.000 1.063 225 I CA 0.079 61.379 61.300 -0.000 0.000 1.351 225 I CB 1.267 39.267 38.000 -0.000 0.000 1.410 225 I HN 0.622 8.832 8.210 -0.000 0.000 0.505 226 V N 2.603 122.517 119.914 -0.000 0.000 3.528 226 V HA 0.616 4.736 4.120 -0.000 0.000 0.294 226 V C 0.628 176.722 176.094 -0.000 0.000 1.404 226 V CA 0.188 62.488 62.300 -0.000 0.000 1.065 226 V CB -0.169 31.654 31.823 -0.000 0.000 0.904 226 V HN 0.841 9.031 8.190 -0.000 0.000 0.435 227 G N 0.715 109.515 108.800 -0.000 0.000 2.451 227 G HA2 0.645 4.605 3.960 -0.000 0.000 0.292 227 G HA3 0.645 4.605 3.960 -0.000 0.000 0.292 227 G C -1.403 173.497 174.900 -0.000 0.000 1.427 227 G CA -0.949 44.151 45.100 -0.000 0.000 0.792 227 G HN 0.512 8.802 8.290 -0.000 0.000 0.498 228 R N -1.082 119.418 120.500 -0.000 0.000 2.867 228 R HA 0.815 5.155 4.340 -0.000 0.000 0.268 228 R C -1.161 175.139 176.300 -0.000 0.000 1.014 228 R CA -1.071 55.029 56.100 -0.000 0.000 0.946 228 R CB 2.035 32.335 30.300 -0.000 0.000 1.208 228 R HN 0.298 8.568 8.270 -0.000 0.000 0.477 229 I N 2.968 123.538 120.570 -0.000 0.000 2.623 229 I HA 0.235 4.405 4.170 -0.000 0.000 0.275 229 I C -0.382 175.735 176.117 -0.000 0.000 1.108 229 I CA -0.756 60.544 61.300 -0.000 0.000 1.120 229 I CB 1.224 39.224 38.000 -0.000 0.000 1.249 229 I HN 0.614 8.824 8.210 -0.000 0.000 0.500 230 I N 5.435 126.005 120.570 -0.000 0.000 2.581 230 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 230 I C 0.615 176.732 176.117 -0.000 0.000 1.129 230 I CA 0.024 61.324 61.300 -0.000 0.000 1.397 230 I CB 0.244 38.244 38.000 -0.000 0.000 1.399 230 I HN 0.190 8.400 8.210 -0.000 0.000 0.537 231 L N 5.991 127.214 121.223 -0.000 0.000 2.488 231 L HA 0.443 4.783 4.340 -0.000 0.000 0.249 231 L C 0.861 177.731 176.870 -0.000 0.000 1.151 231 L CA -0.043 54.797 54.840 -0.000 0.000 0.806 231 L CB 0.953 43.012 42.059 -0.000 0.000 1.261 231 L HN 0.779 9.009 8.230 -0.000 0.000 0.484 232 S N 0.000 115.700 115.700 -0.000 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.517