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 1gj4_1_L 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 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 2.861 111.669 108.800 0.014 0.000 2.186 2 G HA2 -0.287 3.681 3.960 0.012 0.000 0.266 2 G HA3 -0.287 3.679 3.960 0.010 0.000 0.266 2 G C -1.468 173.445 174.900 0.022 0.000 0.982 2 G CA 0.635 45.744 45.100 0.014 0.000 0.670 2 G HN 0.346 8.644 8.290 0.013 0.000 0.533 3 L N 0.835 122.075 121.223 0.028 0.000 2.295 3 L HA 0.128 4.494 4.340 0.043 0.000 0.281 3 L C -1.564 175.340 176.870 0.055 0.000 1.018 3 L CA -1.416 53.448 54.840 0.040 0.000 0.841 3 L CB 0.244 42.321 42.059 0.030 0.000 1.218 3 L HN -0.651 7.533 8.230 0.025 0.061 0.424 4 R N 4.571 125.123 120.500 0.088 0.000 2.347 4 R HA 0.106 4.502 4.340 0.093 0.000 0.304 4 R C -1.119 175.243 176.300 0.104 0.000 1.072 4 R CA -1.499 54.676 56.100 0.125 0.000 0.980 4 R CB -0.826 29.613 30.300 0.231 0.000 0.986 4 R HN -0.015 8.601 8.270 0.094 -0.290 0.448 5 P HA -0.247 4.179 4.420 0.009 0.000 0.217 5 P C -0.517 176.759 177.300 -0.040 0.000 1.148 5 P CA 2.495 65.603 63.100 0.012 0.000 0.834 5 P CB -0.117 31.586 31.700 0.005 0.000 0.783 6 L N -7.226 113.954 121.223 -0.072 0.000 2.607 6 L HA 0.148 4.321 4.340 -0.279 0.000 0.228 6 L C -0.290 176.176 176.870 -0.673 0.000 1.123 6 L CA -0.171 54.461 54.840 -0.347 0.000 0.890 6 L CB -0.628 41.176 42.059 -0.424 0.000 1.103 6 L HN -0.224 7.990 8.230 0.028 0.032 0.468 7 F N -2.811 117.139 119.950 -0.000 0.000 1.997 7 F HA -0.150 4.424 4.527 -0.000 -0.048 0.217 7 F C 1.137 176.937 175.800 -0.000 0.000 1.228 7 F CA 1.775 59.775 58.000 -0.000 0.000 1.297 7 F CB 0.653 39.654 39.000 -0.000 0.000 1.821 7 F HN -0.319 7.849 8.300 0.083 0.182 0.270 8 E N 0.345 120.677 120.200 0.221 0.000 2.086 8 E HA -0.388 4.023 4.350 0.102 0.000 0.205 8 E C 2.226 178.863 176.600 0.062 0.000 1.027 8 E CA 3.846 60.312 56.400 0.110 0.000 0.830 8 E CB -0.874 28.877 29.700 0.085 0.000 0.751 8 E HN 0.374 8.914 8.360 0.300 0.000 0.456 9 K N -2.479 117.950 120.400 0.049 0.000 2.442 9 K HA -0.174 4.157 4.320 0.019 0.000 0.198 9 K C 1.220 177.820 176.600 -0.001 0.000 1.044 9 K CA 1.888 58.186 56.287 0.018 0.000 0.948 9 K CB -0.254 32.252 32.500 0.011 0.000 0.762 9 K HN -0.503 7.786 8.250 0.067 0.001 0.472 10 K N -3.870 116.525 120.400 -0.009 0.000 2.438 10 K HA 0.132 4.438 4.320 -0.023 0.000 0.206 10 K C -0.492 176.103 176.600 -0.009 0.000 1.081 10 K CA -0.608 55.663 56.287 -0.028 0.000 1.053 10 K CB 1.177 33.632 32.500 -0.074 0.000 0.908 10 K HN -0.135 7.922 8.250 0.005 0.197 0.556 11 S N -1.713 113.998 115.700 0.018 0.000 3.748 11 S HA -0.408 4.091 4.470 0.048 0.000 0.329 11 S C -1.253 173.376 174.600 0.047 0.000 1.104 11 S CA 1.236 59.456 58.200 0.034 0.000 0.954 11 S CB -1.210 62.001 63.200 0.019 0.000 0.910 11 S HN -0.196 7.932 8.310 0.028 0.199 0.494 12 L N -0.190 121.075 121.223 0.070 0.000 2.317 12 L HA 0.206 4.593 4.340 0.080 0.000 0.281 12 L C -0.788 176.264 176.870 0.303 0.000 1.024 12 L CA -0.733 54.170 54.840 0.105 0.000 0.810 12 L CB 1.448 43.483 42.059 -0.041 0.000 1.240 12 L HN 0.013 8.148 8.230 0.069 0.136 0.427 13 E N 1.668 122.019 120.200 0.251 0.000 2.601 13 E HA 0.154 4.611 4.350 0.179 0.000 0.250 13 E C -0.556 176.181 176.600 0.227 0.000 1.099 13 E CA -1.210 55.309 56.400 0.199 0.000 0.968 13 E CB 1.836 31.585 29.700 0.083 0.000 1.290 13 E HN 0.089 8.551 8.360 0.171 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 0.000 14 I HA 0.000 4.168 4.170 -0.003 0.000 0.000 14 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 14 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 14 I HN 0.000 8.207 8.210 -0.004 0.000 0.000