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 1s9z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIRELEARIR ELELRI 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 I N 2.133 122.703 120.570 -0.000 0.000 2.361 3 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 3 I C 2.776 178.893 176.117 -0.000 0.000 1.133 3 I CA 1.356 62.656 61.300 -0.000 0.000 1.413 3 I CB -0.551 37.449 38.000 -0.000 0.000 1.073 3 I HN 0.252 8.462 8.210 -0.000 0.000 0.424 4 R N 0.590 121.090 120.500 -0.000 0.000 2.115 4 R HA -0.158 4.182 4.340 -0.000 0.000 0.226 4 R C 2.238 178.538 176.300 -0.000 0.000 1.100 4 R CA 0.981 57.081 56.100 -0.000 0.000 0.980 4 R CB -0.063 30.237 30.300 -0.000 0.000 0.875 4 R HN 0.187 8.457 8.270 -0.000 0.000 0.445 5 E N 0.733 120.933 120.200 -0.000 0.000 2.107 5 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 5 E C 1.721 178.321 176.600 -0.000 0.000 0.982 5 E CA 0.994 57.394 56.400 -0.000 0.000 0.809 5 E CB -0.034 29.666 29.700 -0.000 0.000 0.756 5 E HN 0.234 8.594 8.360 -0.000 0.000 0.459 6 L N 0.180 121.403 121.223 -0.000 0.000 2.027 6 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 6 L C 2.599 179.469 176.870 -0.000 0.000 1.074 6 L CA 1.610 56.450 54.840 -0.000 0.000 0.745 6 L CB -0.540 41.519 42.059 -0.000 0.000 0.898 6 L HN 0.181 8.411 8.230 -0.000 0.000 0.433 7 E N 0.497 120.697 120.200 -0.000 0.000 2.070 7 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 7 E C 2.259 178.859 176.600 -0.000 0.000 1.004 7 E CA 1.450 57.850 56.400 -0.000 0.000 0.805 7 E CB -0.066 29.634 29.700 -0.000 0.000 0.744 7 E HN 0.467 8.827 8.360 -0.000 0.000 0.451 8 A N 0.936 123.756 122.820 -0.000 0.000 1.908 8 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 8 A C 2.114 179.698 177.584 -0.000 0.000 1.181 8 A CA 1.667 53.704 52.037 -0.000 0.000 0.627 8 A CB -0.465 18.535 19.000 -0.000 0.000 0.818 8 A HN 0.172 8.322 8.150 -0.000 0.000 0.445 9 R N -0.685 119.815 120.500 -0.000 0.000 2.075 9 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 9 R C 2.026 178.326 176.300 -0.000 0.000 1.126 9 R CA 1.514 57.614 56.100 -0.000 0.000 0.963 9 R CB -0.425 29.875 30.300 -0.000 0.000 0.858 9 R HN 0.572 8.842 8.270 -0.000 0.000 0.435 10 I N 0.253 120.823 120.570 -0.000 0.000 2.179 10 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 10 I C 2.738 178.855 176.117 -0.000 0.000 1.088 10 I CA 1.143 62.443 61.300 -0.000 0.000 1.357 10 I CB -0.289 37.711 38.000 -0.000 0.000 1.051 10 I HN 0.161 8.371 8.210 -0.000 0.000 0.409 11 R N 1.333 121.833 120.500 -0.000 0.000 2.103 11 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 11 R C 2.097 178.397 176.300 -0.000 0.000 1.142 11 R CA 2.077 58.177 56.100 -0.000 0.000 0.960 11 R CB -0.173 30.127 30.300 -0.000 0.000 0.858 11 R HN 0.461 8.731 8.270 -0.000 0.000 0.439 12 E N 0.292 120.492 120.200 -0.000 0.000 2.106 12 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 12 E C 2.199 178.799 176.600 -0.000 0.000 0.984 12 E CA 1.081 57.481 56.400 -0.000 0.000 0.806 12 E CB -0.142 29.558 29.700 -0.000 0.000 0.750 12 E HN 0.387 8.747 8.360 -0.000 0.000 0.458 13 L N 1.078 122.301 121.223 -0.000 0.000 2.046 13 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 13 L C 2.456 179.326 176.870 -0.000 0.000 1.077 13 L CA 1.334 56.173 54.840 -0.000 0.000 0.747 13 L CB -0.220 41.839 42.059 -0.000 0.000 0.896 13 L HN 0.126 8.356 8.230 -0.000 0.000 0.432 14 E N -0.088 120.112 120.200 -0.000 0.000 2.038 14 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 14 E C 2.302 178.902 176.600 -0.000 0.000 1.000 14 E CA 1.246 57.646 56.400 -0.000 0.000 0.803 14 E CB -0.131 29.569 29.700 -0.000 0.000 0.750 14 E HN 0.360 8.720 8.360 -0.000 0.000 0.448 15 L N 0.463 121.686 121.223 -0.000 0.000 1.990 15 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 15 L C 2.662 179.532 176.870 -0.000 0.000 1.072 15 L CA 1.522 56.362 54.840 -0.000 0.000 0.755 15 L CB -0.334 41.725 42.059 -0.000 0.000 0.889 15 L HN 0.097 8.327 8.230 -0.000 0.000 0.432 16 R N -0.330 120.170 120.500 -0.000 0.000 2.082 16 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 16 R C 1.278 177.578 176.300 -0.000 0.000 1.136 16 R CA 1.034 57.134 56.100 -0.000 0.000 0.935 16 R CB -0.469 29.831 30.300 -0.000 0.000 0.842 16 R HN 0.223 8.493 8.270 -0.000 0.000 0.430 17 I N 0.000 120.570 120.570 -0.000 0.000 2.984 17 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 17 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 17 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 17 I HN 0.000 8.210 8.210 -0.000 0.000 0.494