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 1wbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.247 110.057 108.800 0.017 0.000 2.168 2 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.263 2 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.263 2 G C -0.392 174.523 174.900 0.025 0.000 0.977 2 G CA 0.661 45.772 45.100 0.018 0.000 0.659 2 G HN 1.392 nan 8.290 nan 0.000 0.533 3 L N 0.675 121.916 121.223 0.030 0.000 2.294 3 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 3 L C 0.748 177.651 176.870 0.054 0.000 1.015 3 L CA -0.901 53.963 54.840 0.040 0.000 0.831 3 L CB 1.369 43.446 42.059 0.031 0.000 1.217 3 L HN 0.068 nan 8.230 nan 0.000 0.420 4 R N 3.831 124.383 120.500 0.087 0.000 2.298 4 R HA 0.202 4.542 4.340 -0.000 0.000 0.310 4 R C -1.603 174.747 176.300 0.083 0.000 1.068 4 R CA -1.620 54.548 56.100 0.114 0.000 0.957 4 R CB 0.860 31.292 30.300 0.220 0.000 1.003 4 R HN 0.298 nan 8.270 nan 0.000 0.454 5 P HA -0.196 nan 4.420 nan 0.000 0.216 5 P C 0.606 177.866 177.300 -0.066 0.000 1.154 5 P CA 1.427 64.523 63.100 -0.007 0.000 0.865 5 P CB 0.207 31.901 31.700 -0.010 0.000 0.789 6 L N -4.218 116.931 121.223 -0.123 0.000 2.591 6 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 6 L C 1.167 177.579 176.870 -0.763 0.000 1.133 6 L CA 0.368 54.969 54.840 -0.399 0.000 0.880 6 L CB -0.212 41.568 42.059 -0.464 0.000 1.033 6 L HN -0.042 nan 8.230 nan 0.000 0.450 7 F N -0.875 119.075 119.950 -0.000 0.000 1.948 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.221 7 F C 2.102 177.902 175.800 -0.000 0.000 1.234 7 F CA -0.294 57.706 58.000 -0.000 0.000 1.301 7 F CB -0.273 38.727 39.000 -0.000 0.000 1.848 7 F HN -0.305 nan 8.300 nan 0.000 0.260 8 E N 1.106 121.424 120.200 0.197 0.000 2.097 8 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 8 E C 1.763 178.397 176.600 0.057 0.000 1.000 8 E CA 1.395 57.856 56.400 0.103 0.000 0.804 8 E CB -0.213 29.534 29.700 0.078 0.000 0.740 8 E HN 0.144 nan 8.360 nan 0.000 0.454 9 K N 0.347 120.771 120.400 0.041 0.000 2.280 9 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 9 K C 1.150 177.749 176.600 -0.001 0.000 1.047 9 K CA 0.900 57.195 56.287 0.014 0.000 0.942 9 K CB 0.061 32.564 32.500 0.005 0.000 0.739 9 K HN 0.107 nan 8.250 nan 0.000 0.457 10 K N -0.002 120.392 120.400 -0.010 0.000 2.374 10 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 10 K C 0.179 176.777 176.600 -0.003 0.000 1.040 10 K CA -0.047 56.226 56.287 -0.024 0.000 1.085 10 K CB 0.767 33.227 32.500 -0.067 0.000 0.873 10 K HN -0.127 nan 8.250 nan 0.000 0.539 11 S N 1.254 116.967 115.700 0.022 0.000 3.631 11 S HA -0.154 4.316 4.470 -0.000 0.000 0.366 11 S C -0.230 174.401 174.600 0.052 0.000 0.993 11 S CA 0.244 58.467 58.200 0.038 0.000 1.167 11 S CB -1.267 61.948 63.200 0.024 0.000 0.909 11 S HN 0.259 nan 8.310 nan 0.000 0.478 12 L N 1.302 122.573 121.223 0.080 0.000 2.325 12 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 12 L C 0.776 177.817 176.870 0.286 0.000 1.023 12 L CA -0.750 54.170 54.840 0.133 0.000 0.811 12 L CB 1.385 43.473 42.059 0.049 0.000 1.249 12 L HN 0.325 nan 8.230 nan 0.000 0.431 13 E N 0.830 121.166 120.200 0.226 0.000 2.446 13 E HA 0.352 4.702 4.350 -0.000 0.000 0.251 13 E C -0.062 176.621 176.600 0.138 0.000 1.087 13 E CA -0.786 55.703 56.400 0.149 0.000 0.937 13 E CB 1.022 30.760 29.700 0.063 0.000 1.254 13 E HN 0.770 nan 8.360 nan 0.000 0.479 14 G N -0.100 108.698 108.800 -0.003 0.000 2.761 14 G HA2 0.058 4.018 3.960 -0.000 0.000 0.344 14 G HA3 0.058 4.018 3.960 -0.000 0.000 0.344 14 G C -0.014 174.885 174.900 -0.003 0.000 0.127 14 G CA 1.257 46.355 45.100 -0.002 0.000 1.225 14 G HN 0.646 nan 8.290 nan 0.000 0.515 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 nan 56.100 nan 0.000 0.921 15 R CB 0.000 nan 30.300 nan 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535