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 1m23_1_A DATA FIRST_RESID 1 DATA SEQUENCE YLRRFFKAKK LIE 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 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 1 Y C 0.000 175.902 175.900 0.004 0.000 1.272 1 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 1 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 2 L N 0.396 121.666 121.223 0.078 0.000 2.468 2 L HA -0.376 3.964 4.340 0.000 0.000 0.225 2 L C 1.744 178.882 176.870 0.447 0.000 1.139 2 L CA 3.088 57.988 54.840 0.100 0.000 0.792 2 L CB -0.703 41.244 42.059 -0.187 0.000 0.916 2 L HN -0.035 8.177 8.230 -0.030 0.000 0.446 3 R N -1.099 119.584 120.500 0.305 0.000 2.096 3 R HA -0.286 4.216 4.340 0.270 0.000 0.240 3 R C 2.570 179.042 176.300 0.287 0.000 1.139 3 R CA 2.895 59.154 56.100 0.266 0.000 0.952 3 R CB -1.042 29.357 30.300 0.164 0.000 0.854 3 R HN 0.213 8.536 8.270 0.233 0.088 0.436 4 R N -2.981 117.703 120.500 0.305 0.000 2.254 4 R HA 0.024 4.476 4.340 0.187 0.000 0.195 4 R C 2.403 178.874 176.300 0.286 0.000 0.957 4 R CA 1.914 58.164 56.100 0.250 0.000 1.024 4 R CB -0.588 29.849 30.300 0.228 0.000 0.952 4 R HN -0.162 8.312 8.270 0.340 0.000 0.484 5 F N 1.632 121.668 119.950 0.143 0.000 2.615 5 F HA -0.068 4.485 4.527 0.042 0.000 0.297 5 F C -0.664 175.236 175.800 0.166 0.000 1.124 5 F CA 1.379 59.429 58.000 0.083 0.000 1.451 5 F CB 0.560 39.568 39.000 0.013 0.000 1.103 5 F HN -0.610 7.886 8.300 0.570 0.146 0.569 6 F N 1.306 121.369 119.950 0.188 0.000 2.208 6 F HA 0.022 4.402 4.527 -0.245 0.000 0.282 6 F C 1.129 176.901 175.800 -0.046 0.000 1.071 6 F CA -0.455 57.551 58.000 0.010 0.000 1.228 6 F CB 0.849 39.989 39.000 0.233 0.000 1.088 6 F HN -0.067 8.500 8.300 0.648 0.122 0.512 7 K N -0.214 120.268 120.400 0.137 0.000 2.160 7 K HA -0.441 3.791 4.320 -0.146 0.000 0.206 7 K C 1.711 178.313 176.600 0.004 0.000 1.047 7 K CA 3.190 59.459 56.287 -0.030 0.000 0.930 7 K CB -0.110 32.381 32.500 -0.014 0.000 0.720 7 K HN -0.537 7.847 8.250 0.222 0.000 0.450 8 A N -1.731 121.109 122.820 0.033 0.000 1.881 8 A HA -0.242 4.079 4.320 0.001 0.000 0.208 8 A C 1.990 179.552 177.584 -0.037 0.000 1.264 8 A CA 2.703 54.738 52.037 -0.004 0.000 0.629 8 A CB -0.838 18.161 19.000 -0.001 0.000 0.906 8 A HN -0.613 7.562 8.150 0.080 0.023 0.476 9 K N -0.501 119.844 120.400 -0.092 0.000 2.117 9 K HA -0.452 3.957 4.320 -0.087 -0.141 0.215 9 K C 2.631 179.203 176.600 -0.046 0.000 1.053 9 K CA 3.342 59.568 56.287 -0.102 0.000 0.935 9 K CB -0.384 31.986 32.500 -0.217 0.000 0.719 9 K HN 0.102 8.269 8.250 -0.139 0.000 0.460 10 K N -2.665 117.732 120.400 -0.005 0.000 2.071 10 K HA -0.327 4.014 4.320 0.036 0.000 0.217 10 K C 2.357 178.947 176.600 -0.017 0.000 1.054 10 K CA 3.058 59.352 56.287 0.010 0.000 0.937 10 K CB -0.114 32.376 32.500 -0.017 0.000 0.719 10 K HN -0.543 7.718 8.250 0.019 0.001 0.454 11 L N -4.700 116.508 121.223 -0.025 0.000 2.513 11 L HA 0.012 4.339 4.340 -0.022 0.000 0.222 11 L C 1.077 177.934 176.870 -0.021 0.000 1.096 11 L CA 1.458 56.284 54.840 -0.024 0.000 0.857 11 L CB 1.178 43.221 42.059 -0.026 0.000 1.026 11 L HN -0.269 7.951 8.230 -0.027 -0.006 0.469 12 I N -7.160 113.395 120.570 -0.025 0.000 2.979 12 I HA 0.324 4.482 4.170 -0.020 0.000 0.337 12 I C -0.056 176.040 176.117 -0.035 0.000 1.453 12 I CA -1.026 60.259 61.300 -0.025 0.000 0.891 12 I CB 0.950 38.937 38.000 -0.020 0.000 1.887 12 I HN -0.067 7.929 8.210 -0.028 0.197 0.546 13 E N 0.000 120.177 120.200 -0.038 0.000 0.000 13 E HA 0.000 4.288 4.350 -0.074 0.018 0.000 13 E CA 0.000 56.369 56.400 -0.051 0.000 0.000 13 E CB 0.000 29.674 29.700 -0.043 0.000 0.000 13 E HN 0.000 8.341 8.360 -0.031 0.000 0.000