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 1gmd_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 1 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.057 108.857 108.800 -0.000 0.000 2.180 2 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.263 2 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.263 2 G C -0.143 174.757 174.900 -0.000 0.000 0.989 2 G CA 0.602 45.702 45.100 -0.000 0.000 0.692 2 G HN 2.001 10.291 8.290 -0.000 0.000 0.526 3 V N 2.580 122.494 119.914 -0.000 0.000 2.327 3 V HA 0.367 4.487 4.120 -0.000 0.000 0.272 3 V C -1.255 174.839 176.094 -0.000 0.000 1.019 3 V CA -1.366 60.934 62.300 -0.000 0.000 0.814 3 V CB 1.436 33.259 31.823 -0.000 0.000 1.040 3 V HN 0.330 8.520 8.190 -0.000 0.000 0.440 4 P HA 0.258 4.678 4.420 -0.000 0.000 0.271 4 P C 0.717 178.017 177.300 -0.000 0.000 1.218 4 P CA -0.210 62.891 63.100 -0.000 0.000 0.780 4 P CB 1.704 33.404 31.700 -0.000 0.000 0.901 5 A N 3.177 125.997 122.820 -0.000 0.000 2.066 5 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 5 A C 1.192 178.776 177.584 -0.000 0.000 1.157 5 A CA 0.623 52.660 52.037 -0.000 0.000 0.670 5 A CB -0.455 18.545 19.000 -0.000 0.000 0.804 5 A HN 0.584 8.734 8.150 -0.000 0.000 0.453 6 I N 0.630 121.200 120.570 -0.000 0.000 2.354 6 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 6 I C -0.555 175.562 176.117 -0.000 0.000 1.007 6 I CA -0.662 60.638 61.300 -0.000 0.000 1.167 6 I CB 1.511 39.511 38.000 -0.000 0.000 1.320 6 I HN 0.071 8.281 8.210 -0.000 0.000 0.458 7 Q N 8.064 127.864 119.800 -0.000 0.000 2.311 7 Q HA 0.238 4.578 4.340 -0.000 0.000 0.272 7 Q C -2.098 173.902 176.000 -0.000 0.000 1.012 7 Q CA -1.023 54.780 55.803 -0.000 0.000 0.891 7 Q CB 0.528 29.266 28.738 -0.000 0.000 1.201 7 Q HN 0.323 8.593 8.270 -0.000 0.000 0.391 8 P HA 0.089 4.509 4.420 -0.000 0.000 0.271 8 P C -1.148 176.152 177.300 -0.000 0.000 1.216 8 P CA -0.198 62.902 63.100 -0.000 0.000 0.776 8 P CB 0.831 32.531 31.700 -0.000 0.000 0.881 9 V N 4.278 124.192 119.914 -0.000 0.000 2.378 9 V HA 0.147 4.267 4.120 -0.000 0.000 0.288 9 V C 0.931 177.025 176.094 -0.000 0.000 1.016 9 V CA -0.383 61.917 62.300 -0.000 0.000 0.840 9 V CB 1.685 33.508 31.823 -0.000 0.000 0.994 9 V HN 0.474 8.664 8.190 -0.000 0.000 0.431 10 L N 3.116 124.339 121.223 -0.000 0.000 2.781 10 L HA 0.604 4.944 4.340 -0.000 0.000 0.245 10 L C 0.887 177.757 176.870 -0.000 0.000 1.118 10 L CA 1.122 55.962 54.840 -0.000 0.000 0.918 10 L CB -0.091 41.968 42.059 -0.000 0.000 1.246 10 L HN 0.953 9.183 8.230 -0.000 0.000 0.526 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000