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 1de7_1_J DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.244 110.052 108.800 0.014 0.000 2.184 2 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.264 2 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.264 2 G C -0.322 174.591 174.900 0.020 0.000 0.975 2 G CA 0.611 45.719 45.100 0.013 0.000 0.642 2 G HN 1.392 nan 8.290 nan 0.000 0.536 3 L N 1.338 122.578 121.223 0.027 0.000 2.283 3 L HA 0.477 4.816 4.340 -0.000 0.000 0.281 3 L C 0.876 177.778 176.870 0.054 0.000 1.033 3 L CA -0.882 53.981 54.840 0.038 0.000 0.848 3 L CB 1.060 43.137 42.059 0.030 0.000 1.226 3 L HN 0.092 nan 8.230 nan 0.000 0.429 4 R N 3.653 124.205 120.500 0.086 0.000 2.442 4 R HA 0.136 4.476 4.340 -0.000 0.000 0.291 4 R C -1.599 174.762 176.300 0.102 0.000 1.069 4 R CA -1.519 54.654 56.100 0.121 0.000 1.022 4 R CB 0.566 31.003 30.300 0.228 0.000 0.976 4 R HN 0.286 nan 8.270 nan 0.000 0.443 5 P HA -0.166 nan 4.420 nan 0.000 0.215 5 P C 0.700 177.982 177.300 -0.030 0.000 1.153 5 P CA 1.323 64.432 63.100 0.015 0.000 0.853 5 P CB 0.213 31.917 31.700 0.006 0.000 0.788 6 L N -3.961 117.221 121.223 -0.069 0.000 2.554 6 L HA 0.050 4.390 4.340 -0.000 0.000 0.226 6 L C 1.294 177.835 176.870 -0.549 0.000 1.137 6 L CA 0.643 55.303 54.840 -0.300 0.000 0.863 6 L CB -0.240 41.589 42.059 -0.383 0.000 0.985 6 L HN -0.021 nan 8.230 nan 0.000 0.451 7 F N -0.921 119.029 119.950 -0.000 0.000 2.009 7 F HA 0.113 4.640 4.527 -0.000 0.000 0.228 7 F C 2.169 177.969 175.800 -0.000 0.000 1.168 7 F CA -0.216 57.784 58.000 -0.000 0.000 1.286 7 F CB -0.230 38.770 39.000 -0.000 0.000 1.725 7 F HN -0.295 nan 8.300 nan 0.000 0.418 8 E N 0.960 121.288 120.200 0.212 0.000 2.110 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 8 E C 1.716 178.355 176.600 0.066 0.000 0.988 8 E CA 1.365 57.831 56.400 0.110 0.000 0.804 8 E CB -0.231 29.517 29.700 0.079 0.000 0.745 8 E HN 0.274 nan 8.360 nan 0.000 0.458 9 K N 0.134 120.566 120.400 0.054 0.000 2.288 9 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 9 K C 1.248 177.853 176.600 0.008 0.000 1.048 9 K CA 0.730 57.032 56.287 0.025 0.000 0.956 9 K CB 0.130 32.641 32.500 0.018 0.000 0.746 9 K HN -0.041 nan 8.250 nan 0.000 0.461 10 K N 0.458 120.858 120.400 -0.001 0.000 2.397 10 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 10 K C -0.218 176.381 176.600 -0.001 0.000 1.022 10 K CA -0.009 56.266 56.287 -0.020 0.000 1.141 10 K CB 0.662 33.120 32.500 -0.069 0.000 0.857 10 K HN -0.101 nan 8.250 nan 0.000 0.514 11 S N 1.063 116.779 115.700 0.026 0.000 3.549 11 S HA -0.165 4.305 4.470 -0.000 0.000 0.366 11 S C -0.201 174.430 174.600 0.052 0.000 1.012 11 S CA 0.552 58.775 58.200 0.038 0.000 1.141 11 S CB -1.203 62.011 63.200 0.023 0.000 0.910 11 S HN 0.320 nan 8.310 nan 0.000 0.471 12 L N 0.470 121.743 121.223 0.084 0.000 2.334 12 L HA 0.544 4.884 4.340 -0.000 0.000 0.276 12 L C 0.750 177.787 176.870 0.279 0.000 1.014 12 L CA -0.690 54.228 54.840 0.130 0.000 0.815 12 L CB 1.500 43.586 42.059 0.044 0.000 1.268 12 L HN 0.206 nan 8.230 nan 0.000 0.428 13 E N 1.576 121.916 120.200 0.234 0.000 2.803 13 E HA 0.437 4.786 4.350 -0.000 0.000 0.250 13 E C -0.149 176.569 176.600 0.197 0.000 1.102 13 E CA -0.933 55.570 56.400 0.172 0.000 1.017 13 E CB 1.299 31.040 29.700 0.069 0.000 1.346 13 E HN 0.453 nan 8.360 nan 0.000 0.532 14 I N 0.000 120.567 120.570 -0.005 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494