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 2beg_1_C DATA FIRST_RESID 17 DATA SEQUENCE LVFFAEDVGS NKGAIIGLMV GGVVIA 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 17 L HA 0.000 4.378 4.340 0.063 0.000 0.249 17 L C 0.000 176.945 176.870 0.125 0.000 1.165 17 L CA 0.000 54.890 54.840 0.084 0.000 0.813 17 L CB 0.000 42.103 42.059 0.073 0.000 0.961 18 V N 1.132 121.133 119.914 0.145 0.000 2.649 18 V HA 0.166 4.406 4.120 0.199 0.000 0.292 18 V C -1.052 175.211 176.094 0.280 0.000 1.055 18 V CA -0.066 62.355 62.300 0.202 0.000 1.023 18 V CB 0.176 32.110 31.823 0.185 0.000 0.992 18 V HN -0.127 8.134 8.190 0.118 0.000 0.480 19 F N 5.606 125.632 119.950 0.125 0.000 3.094 19 F HA 0.186 4.785 4.527 0.120 0.000 0.385 19 F C -1.405 174.453 175.800 0.097 0.000 1.231 19 F CA 0.062 58.123 58.000 0.101 0.000 1.207 19 F CB 1.046 40.067 39.000 0.035 0.000 1.703 19 F HN -0.069 8.426 8.300 0.326 0.000 0.610 20 F N 5.711 125.573 119.950 -0.146 0.000 2.396 20 F HA 0.106 4.644 4.527 0.017 0.000 0.343 20 F C -0.312 175.371 175.800 -0.195 0.000 1.104 20 F CA -0.244 57.700 58.000 -0.093 0.000 1.161 20 F CB 1.121 40.074 39.000 -0.079 0.000 1.146 20 F HN -0.137 8.267 8.300 0.174 0.000 0.522 21 A N 6.273 129.098 122.820 0.009 0.000 2.599 21 A HA 0.177 4.485 4.320 -0.020 0.000 0.281 21 A C -1.745 175.860 177.584 0.036 0.000 1.137 21 A CA -0.140 51.902 52.037 0.009 0.000 0.767 21 A CB 0.852 19.892 19.000 0.067 0.000 1.266 21 A HN 0.170 8.279 8.150 -0.070 0.000 0.420 22 E N 2.548 122.783 120.200 0.058 0.000 2.187 22 E HA 0.119 4.492 4.350 0.038 0.000 0.268 22 E C -1.364 175.258 176.600 0.036 0.000 0.896 22 E CA -0.049 56.384 56.400 0.054 0.000 0.766 22 E CB 1.301 31.056 29.700 0.091 0.000 1.142 22 E HN -0.074 8.323 8.360 0.062 0.000 0.408 23 D N 4.883 125.300 120.400 0.028 0.000 2.462 23 D HA 0.185 4.837 4.640 0.020 0.000 0.245 23 D C -0.673 175.638 176.300 0.018 0.000 1.122 23 D CA -0.333 53.679 54.000 0.021 0.000 0.864 23 D CB 0.624 41.436 40.800 0.020 0.000 1.098 23 D HN 0.158 8.544 8.370 0.026 0.000 0.541 24 V N 5.084 125.008 119.914 0.017 0.000 2.320 24 V HA 0.116 4.245 4.120 0.015 0.000 0.265 24 V C -0.255 175.846 176.094 0.011 0.000 1.048 24 V CA -0.423 61.886 62.300 0.014 0.000 0.865 24 V CB 0.280 32.112 31.823 0.015 0.000 1.043 24 V HN 0.259 8.459 8.190 0.017 0.000 0.474 25 G N 6.084 114.890 108.800 0.010 0.000 2.468 25 G HA2 0.286 4.250 3.960 0.008 0.000 0.315 25 G HA3 0.286 4.251 3.960 0.008 0.000 0.315 25 G C -0.733 174.172 174.900 0.007 0.000 1.203 25 G CA -0.546 44.559 45.100 0.008 0.000 0.962 25 G HN 0.152 8.448 8.290 0.011 0.000 0.476 26 S N 4.612 120.316 115.700 0.006 0.000 2.592 26 S HA -0.026 4.447 4.470 0.006 0.000 0.305 26 S C -0.204 174.398 174.600 0.005 0.000 1.118 26 S CA -0.030 58.174 58.200 0.005 0.000 1.075 26 S CB -0.049 63.154 63.200 0.005 0.000 1.107 26 S HN 0.232 8.546 8.310 0.006 0.000 0.503 27 N N 6.176 124.879 118.700 0.005 0.000 2.890 27 N HA -0.181 4.561 4.740 0.004 0.000 0.257 27 N C -0.384 175.129 175.510 0.004 0.000 1.111 27 N CA 0.638 53.691 53.050 0.004 0.000 0.669 27 N CB -0.714 37.775 38.487 0.003 0.000 0.950 27 N HN 0.401 8.784 8.380 0.005 0.000 0.568 28 K N 1.085 121.488 120.400 0.004 0.000 1.993 28 K HA -0.059 4.264 4.320 0.005 0.000 0.220 28 K C 0.541 177.143 176.600 0.004 0.000 1.014 28 K CA 0.829 57.119 56.287 0.005 0.000 1.028 28 K CB 0.342 32.846 32.500 0.005 0.000 0.862 28 K HN 0.144 8.396 8.250 0.005 0.000 0.446 29 G N -0.831 107.972 108.800 0.004 0.000 2.725 29 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 29 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 29 G C -1.011 173.891 174.900 0.003 0.000 1.357 29 G CA 0.406 45.508 45.100 0.003 0.000 0.866 29 G HN 0.440 8.733 8.290 0.004 0.000 0.548 30 A N -0.844 121.978 122.820 0.003 0.000 5.700 30 A HA -0.319 4.003 4.320 0.003 0.000 0.288 30 A C -0.475 177.111 177.584 0.003 0.000 2.009 30 A CA 0.755 52.794 52.037 0.003 0.000 0.716 30 A CB -0.510 18.492 19.000 0.003 0.000 1.208 30 A HN 0.086 8.238 8.150 0.003 0.000 0.371 31 I N 1.895 122.467 120.570 0.004 0.000 2.328 31 I HA 0.096 4.268 4.170 0.004 0.000 0.287 31 I C -1.343 174.777 176.117 0.005 0.000 1.012 31 I CA 0.005 61.308 61.300 0.004 0.000 1.195 31 I CB 0.434 38.436 38.000 0.004 0.000 1.350 31 I HN -0.086 8.126 8.210 0.004 0.000 0.464 32 I N 7.407 127.980 120.570 0.005 0.000 2.447 32 I HA 0.308 4.482 4.170 0.007 0.000 0.287 32 I C -0.970 175.151 176.117 0.007 0.000 1.023 32 I CA -0.338 60.966 61.300 0.006 0.000 1.083 32 I CB 2.141 40.145 38.000 0.006 0.000 1.245 32 I HN 0.097 8.310 8.210 0.005 0.000 0.434 33 G N 6.709 115.514 108.800 0.008 0.000 2.422 33 G HA2 0.299 4.263 3.960 0.007 0.000 0.317 33 G HA3 0.299 4.263 3.960 0.008 0.000 0.317 33 G C -1.154 173.753 174.900 0.011 0.000 1.210 33 G CA -0.488 44.617 45.100 0.008 0.000 0.930 33 G HN 0.034 8.329 8.290 0.008 0.000 0.468 34 L N 5.067 126.296 121.223 0.011 0.000 2.316 34 L HA 0.244 4.595 4.340 0.019 0.000 0.280 34 L C -0.450 176.428 176.870 0.015 0.000 1.006 34 L CA -0.093 54.756 54.840 0.015 0.000 0.836 34 L CB 1.170 43.238 42.059 0.014 0.000 1.221 34 L HN 0.341 8.576 8.230 0.009 0.000 0.418 35 M N 5.824 125.436 119.600 0.020 0.000 2.018 35 M HA 0.239 4.725 4.480 0.011 0.000 0.311 35 M C -1.092 175.223 176.300 0.026 0.000 0.928 35 M CA -0.424 54.886 55.300 0.017 0.000 0.911 35 M CB 0.777 33.387 32.600 0.015 0.000 1.447 35 M HN 0.295 8.600 8.290 0.024 0.000 0.407 36 V N 5.880 125.805 119.914 0.019 0.000 2.318 36 V HA 0.149 4.301 4.120 0.054 0.000 0.271 36 V C -0.107 175.979 176.094 -0.014 0.000 1.030 36 V CA -0.496 61.819 62.300 0.024 0.000 0.844 36 V CB 0.461 32.300 31.823 0.026 0.000 1.015 36 V HN 0.402 8.598 8.190 0.010 0.000 0.460 37 G N 7.009 115.796 108.800 -0.022 0.000 2.504 37 G HA2 0.306 4.234 3.960 -0.054 0.000 0.326 37 G HA3 0.306 4.242 3.960 -0.039 0.000 0.326 37 G C -0.738 174.074 174.900 -0.147 0.000 1.073 37 G CA -0.195 44.870 45.100 -0.059 0.000 1.030 37 G HN 0.172 8.468 8.290 0.011 0.000 0.448 38 G N 4.593 113.294 108.800 -0.164 0.000 3.039 38 G HA2 0.315 4.057 3.960 -0.365 0.000 0.329 38 G HA3 0.315 4.114 3.960 -0.269 0.000 0.329 38 G C -1.002 173.801 174.900 -0.162 0.000 1.361 38 G CA -0.075 44.876 45.100 -0.249 0.000 1.088 38 G HN 0.153 8.374 8.290 -0.115 0.000 0.501 39 V N 1.399 121.226 119.914 -0.144 0.000 2.531 39 V HA 0.426 4.495 4.120 -0.086 0.000 0.301 39 V C -0.817 175.225 176.094 -0.087 0.000 1.034 39 V CA -0.754 61.489 62.300 -0.094 0.000 0.865 39 V CB 1.447 33.230 31.823 -0.066 0.000 0.995 39 V HN -0.036 8.057 8.190 -0.162 0.000 0.424 40 V N 7.360 127.232 119.914 -0.069 0.000 2.304 40 V HA 0.250 4.339 4.120 -0.053 0.000 0.278 40 V C -0.889 175.184 176.094 -0.035 0.000 1.018 40 V CA -0.173 62.096 62.300 -0.052 0.000 0.814 40 V CB 0.282 32.074 31.823 -0.052 0.000 1.021 40 V HN 0.233 8.384 8.190 -0.064 0.000 0.440 41 I N 7.450 128.003 120.570 -0.028 0.000 2.330 41 I HA 0.170 4.328 4.170 -0.020 0.000 0.286 41 I C -0.806 175.303 176.117 -0.014 0.000 1.025 41 I CA -0.207 61.081 61.300 -0.020 0.000 1.197 41 I CB 0.076 38.065 38.000 -0.018 0.000 1.358 41 I HN 0.397 8.590 8.210 -0.028 0.000 0.467 42 A N 0.000 122.813 122.820 -0.012 0.000 2.254 42 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 42 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 42 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 42 A HN 0.000 8.142 8.150 -0.013 0.000 0.486