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 2v1t_1_C DATA FIRST_RESID 12 DATA SEQUENCE GPRLSRLLSA AG 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 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.900 174.900 -0.000 0.000 0.946 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 P HA -0.028 4.393 4.420 -0.000 0.000 0.222 13 P C 1.198 178.498 177.300 -0.000 0.000 1.147 13 P CA 0.561 63.661 63.100 -0.000 0.000 0.790 13 P CB 0.243 31.943 31.700 -0.000 0.000 0.780 14 R N -0.860 119.640 120.500 -0.000 0.000 2.323 14 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 14 R C 1.914 178.214 176.300 -0.000 0.000 0.988 14 R CA -0.233 55.867 56.100 -0.000 0.000 1.041 14 R CB -0.605 29.695 30.300 -0.000 0.000 0.926 14 R HN 0.089 8.359 8.270 -0.000 0.000 0.476 15 L N 1.110 122.333 121.223 -0.000 0.000 2.189 15 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 15 L C 2.155 179.025 176.870 -0.000 0.000 1.097 15 L CA 1.948 56.788 54.840 -0.000 0.000 0.764 15 L CB -0.745 41.314 42.059 -0.000 0.000 0.900 15 L HN 0.219 8.449 8.230 -0.000 0.000 0.436 16 S N -0.991 114.709 115.700 -0.000 0.000 2.407 16 S HA -0.296 4.174 4.470 -0.000 0.000 0.235 16 S C 2.061 176.661 174.600 -0.000 0.000 1.036 16 S CA 1.342 59.542 58.200 -0.000 0.000 1.013 16 S CB -0.670 62.530 63.200 -0.000 0.000 0.820 16 S HN 0.547 8.857 8.310 -0.000 0.000 0.476 17 R N 0.150 120.650 120.500 -0.000 0.000 2.148 17 R HA 0.112 4.452 4.340 -0.000 0.000 0.227 17 R C 2.301 178.601 176.300 -0.000 0.000 1.103 17 R CA 1.114 57.214 56.100 -0.000 0.000 0.983 17 R CB -0.544 29.756 30.300 -0.000 0.000 0.874 17 R HN 0.419 8.689 8.270 -0.000 0.000 0.451 18 L N 0.994 122.217 121.223 -0.000 0.000 2.056 18 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 18 L C 1.884 178.754 176.870 -0.000 0.000 1.078 18 L CA 1.589 56.429 54.840 -0.000 0.000 0.749 18 L CB -0.264 41.795 42.059 -0.000 0.000 0.901 18 L HN 0.096 8.326 8.230 -0.000 0.000 0.433 19 L N -1.389 119.834 121.223 -0.000 0.000 2.056 19 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 19 L C 2.476 179.346 176.870 -0.000 0.000 1.078 19 L CA 1.291 56.131 54.840 -0.000 0.000 0.749 19 L CB -0.875 41.184 42.059 -0.000 0.000 0.901 19 L HN 0.210 8.440 8.230 -0.000 0.000 0.433 20 S N 0.109 115.809 115.700 -0.000 0.000 2.382 20 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 20 S C 2.217 176.817 174.600 -0.000 0.000 1.027 20 S CA 1.206 59.406 58.200 -0.000 0.000 0.991 20 S CB -0.237 62.963 63.200 -0.000 0.000 0.823 20 S HN 0.492 8.802 8.310 -0.000 0.000 0.469 21 A N 1.490 124.310 122.820 -0.000 0.000 1.933 21 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 21 A C 2.330 179.914 177.584 -0.000 0.000 1.175 21 A CA 1.714 53.752 52.037 -0.000 0.000 0.628 21 A CB -1.003 17.997 19.000 -0.000 0.000 0.814 21 A HN 0.515 8.665 8.150 -0.000 0.000 0.444 22 A N -0.923 121.897 122.820 -0.000 0.000 1.898 22 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 22 A C 1.952 179.536 177.584 -0.000 0.000 1.181 22 A CA 1.651 53.688 52.037 -0.000 0.000 0.620 22 A CB -1.463 17.537 19.000 -0.000 0.000 0.819 22 A HN 2.124 10.274 8.150 -0.000 0.000 0.442 23 G N 0.000 108.800 108.800 -0.000 0.000 5.446 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 23 G HN 0.000 8.290 8.290 -0.000 0.000 0.925