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 2fly_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARLDVASEFR KKWNKWALSR 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 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 R N 1.514 121.977 120.500 -0.062 0.000 2.662 2 R HA 0.244 4.526 4.340 -0.095 0.000 0.396 2 R C 0.330 176.576 176.300 -0.090 0.000 1.096 2 R CA -0.127 55.918 56.100 -0.091 0.000 1.081 2 R CB 0.772 31.005 30.300 -0.112 0.000 1.382 2 R HN 0.328 8.565 8.270 -0.056 0.000 0.580 3 L N 1.314 122.502 121.223 -0.059 0.000 2.200 3 L HA 0.073 4.381 4.340 -0.053 0.000 0.200 3 L C 0.033 176.884 176.870 -0.032 0.000 1.072 3 L CA 2.382 57.195 54.840 -0.045 0.000 0.787 3 L CB 0.228 42.270 42.059 -0.029 0.000 0.957 3 L HN -0.083 8.053 8.230 -0.049 0.065 0.459 4 D N -1.720 118.667 120.400 -0.022 0.000 2.149 4 D HA -0.259 4.385 4.640 0.006 0.000 0.198 4 D C 2.458 178.765 176.300 0.013 0.000 0.990 4 D CA 3.953 57.952 54.000 -0.001 0.000 0.839 4 D CB -0.448 40.353 40.800 0.001 0.000 0.948 4 D HN 0.364 8.718 8.370 -0.026 0.000 0.460 5 V N -1.396 118.505 119.914 -0.022 0.000 2.407 5 V HA -0.234 3.945 4.120 0.098 0.000 0.245 5 V C 1.560 177.602 176.094 -0.087 0.000 1.041 5 V CA 3.151 65.436 62.300 -0.026 0.000 1.040 5 V CB 0.109 31.847 31.823 -0.142 0.000 0.671 5 V HN -0.355 7.795 8.190 -0.049 0.011 0.455 6 A N -0.972 121.751 122.820 -0.162 0.000 1.972 6 A HA -0.277 3.863 4.320 -0.301 0.000 0.219 6 A C 1.937 179.508 177.584 -0.022 0.000 1.169 6 A CA 3.145 55.084 52.037 -0.163 0.000 0.635 6 A CB -0.776 18.139 19.000 -0.143 0.000 0.810 6 A HN -0.354 7.710 8.150 -0.145 0.000 0.446 7 S N -2.263 113.444 115.700 0.012 0.000 2.406 7 S HA -0.294 4.197 4.470 0.036 0.000 0.224 7 S C 1.851 176.504 174.600 0.088 0.000 1.030 7 S CA 3.224 61.449 58.200 0.042 0.000 0.958 7 S CB 0.088 63.304 63.200 0.026 0.000 0.811 7 S HN 0.158 8.342 8.310 -0.006 0.123 0.489 8 E N 2.694 122.969 120.200 0.124 0.000 2.110 8 E HA -0.289 4.114 4.350 0.088 0.000 0.193 8 E C 2.142 178.850 176.600 0.180 0.000 0.988 8 E CA 2.544 59.030 56.400 0.143 0.000 0.804 8 E CB -0.156 29.638 29.700 0.157 0.000 0.745 8 E HN -0.741 7.605 8.360 0.109 0.079 0.458 9 F N -1.355 118.565 119.950 -0.049 0.000 2.293 9 F HA -0.231 4.253 4.527 -0.071 0.000 0.300 9 F C 2.231 178.006 175.800 -0.041 0.000 1.086 9 F CA 3.339 61.290 58.000 -0.081 0.000 1.375 9 F CB -0.342 38.565 39.000 -0.155 0.000 1.045 9 F HN 0.081 8.646 8.300 0.467 0.015 0.516 10 R N -1.456 119.141 120.500 0.161 0.000 2.115 10 R HA -0.312 4.121 4.340 0.156 0.000 0.230 10 R C 2.051 178.434 176.300 0.138 0.000 1.111 10 R CA 3.796 59.977 56.100 0.136 0.000 0.976 10 R CB -0.386 29.970 30.300 0.094 0.000 0.870 10 R HN -0.570 7.662 8.270 0.166 0.137 0.445 11 K N -1.192 119.266 120.400 0.096 0.000 2.103 11 K HA -0.252 4.112 4.320 0.073 0.000 0.204 11 K C 2.276 178.912 176.600 0.059 0.000 1.052 11 K CA 3.365 59.694 56.287 0.070 0.000 0.945 11 K CB -0.345 32.184 32.500 0.047 0.000 0.722 11 K HN -0.611 7.578 8.250 0.093 0.117 0.443 12 K N -1.301 119.119 120.400 0.033 0.000 2.155 12 K HA -0.251 4.058 4.320 -0.019 0.000 0.203 12 K C 2.210 178.829 176.600 0.032 0.000 1.052 12 K CA 2.813 59.090 56.287 -0.016 0.000 0.948 12 K CB -0.124 32.292 32.500 -0.140 0.000 0.728 12 K HN -0.693 7.572 8.250 0.025 0.000 0.448 13 W N -0.419 120.764 121.300 -0.195 0.000 2.476 13 W HA -0.189 4.238 4.660 -0.389 0.000 0.281 13 W C 0.815 177.332 176.519 -0.002 0.000 1.230 13 W CA 1.589 58.825 57.345 -0.182 0.000 1.287 13 W CB 0.809 30.198 29.460 -0.118 0.000 1.108 13 W HN -0.480 7.734 8.180 0.247 0.114 0.567 14 N N -0.386 118.409 118.700 0.158 0.000 2.149 14 N HA -0.403 4.400 4.740 0.104 0.000 0.188 14 N C 1.881 177.429 175.510 0.064 0.000 1.019 14 N CA 3.919 57.028 53.050 0.098 0.000 0.857 14 N CB -0.078 38.461 38.487 0.087 0.000 0.997 14 N HN -0.249 8.152 8.380 0.182 0.088 0.426 15 K N -1.588 118.854 120.400 0.070 0.000 2.147 15 K HA -0.241 4.115 4.320 0.061 0.000 0.205 15 K C 2.355 179.037 176.600 0.136 0.000 1.049 15 K CA 3.140 59.480 56.287 0.088 0.000 0.936 15 K CB -0.524 32.036 32.500 0.100 0.000 0.722 15 K HN -0.710 7.566 8.250 0.065 0.013 0.446 16 W N -0.706 120.455 121.300 -0.232 0.000 2.436 16 W HA -0.216 4.280 4.660 -0.273 0.000 0.284 16 W C 1.907 178.264 176.519 -0.270 0.000 1.225 16 W CA 2.786 59.922 57.345 -0.347 0.000 1.271 16 W CB -0.597 28.428 29.460 -0.725 0.000 1.114 16 W HN -0.317 7.790 8.180 0.120 0.144 0.559 17 A N -1.479 121.344 122.820 0.004 0.000 1.930 17 A HA -0.181 4.118 4.320 -0.034 0.000 0.215 17 A C 1.356 178.932 177.584 -0.012 0.000 1.176 17 A CA 2.623 54.653 52.037 -0.013 0.000 0.632 17 A CB -0.429 18.581 19.000 0.018 0.000 0.819 17 A HN -0.590 7.452 8.150 0.016 0.117 0.445 18 L N -5.949 115.275 121.223 0.002 0.000 2.313 18 L HA -0.050 4.287 4.340 -0.004 0.000 0.214 18 L C 1.683 178.540 176.870 -0.023 0.000 1.119 18 L CA 2.134 56.973 54.840 -0.003 0.000 0.809 18 L CB -0.085 41.981 42.059 0.011 0.000 0.933 18 L HN -0.323 7.918 8.230 0.019 0.000 0.449 19 S N -1.311 114.366 115.700 -0.039 0.000 2.458 19 S HA -0.104 4.332 4.470 -0.056 0.000 0.223 19 S C 0.163 174.695 174.600 -0.113 0.000 1.019 19 S CA 1.199 59.354 58.200 -0.075 0.000 0.937 19 S CB 0.718 63.862 63.200 -0.094 0.000 0.788 19 S HN -0.331 7.832 8.310 -0.027 0.131 0.511 20 R N 0.000 120.424 120.500 -0.127 0.000 0.000 20 R HA 0.000 4.242 4.340 -0.163 0.000 0.000 20 R CA 0.000 56.018 56.100 -0.137 0.000 0.000 20 R CB 0.000 30.204 30.300 -0.160 0.000 0.000 20 R HN 0.000 8.112 8.270 -0.108 0.093 0.000