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 1i8e_1_A DATA FIRST_RESID 2 DATA SEQUENCE cYcSLRGDcY c 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 c HA 0.000 4.553 4.570 -0.028 0.000 0.325 2 c C 0.000 174.082 174.090 -0.014 0.000 1.270 2 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 2 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 3 Y N 3.116 123.309 120.300 -0.177 0.000 2.513 3 Y HA 0.162 4.652 4.550 -0.100 0.000 0.340 3 Y C -2.247 173.550 175.900 -0.172 0.000 1.055 3 Y CA 0.109 58.119 58.100 -0.150 0.000 1.020 3 Y CB 4.571 42.942 38.460 -0.149 0.000 1.301 3 Y HN -0.053 8.169 8.280 -0.098 0.000 0.453 4 c N 5.533 124.166 118.600 0.055 0.000 2.566 4 c HA 0.451 5.223 4.570 0.031 -0.184 0.300 4 c C -0.793 173.388 174.090 0.151 0.000 1.147 4 c CA -1.544 54.819 56.329 0.058 0.000 1.644 4 c CB -1.561 40.935 42.510 -0.023 0.000 1.691 4 c HN 0.474 8.585 8.230 -0.197 0.000 0.440 5 S N 4.381 120.192 115.700 0.186 0.000 2.625 5 S HA 0.034 4.614 4.470 0.183 0.000 0.262 5 S C -0.831 173.808 174.600 0.065 0.000 1.223 5 S CA 0.490 58.767 58.200 0.127 0.000 0.993 5 S CB 1.308 64.524 63.200 0.026 0.000 1.051 5 S HN -0.754 7.553 8.310 0.145 0.090 0.562 6 L N 0.480 121.728 121.223 0.042 0.000 2.818 6 L HA 0.204 4.565 4.340 0.035 0.000 0.243 6 L C 0.110 176.994 176.870 0.024 0.000 1.185 6 L CA 0.642 55.501 54.840 0.032 0.000 0.988 6 L CB -0.469 41.606 42.059 0.027 0.000 1.292 6 L HN 0.340 8.591 8.230 0.035 0.000 0.519 7 R N -1.268 119.245 120.500 0.022 0.000 2.196 7 R HA 0.168 4.519 4.340 0.018 0.000 0.186 7 R C 0.730 177.051 176.300 0.036 0.000 1.163 7 R CA 0.346 56.458 56.100 0.020 0.000 1.146 7 R CB 0.126 30.429 30.300 0.005 0.000 1.113 7 R HN -0.161 8.049 8.270 0.021 0.072 0.513 8 G N -1.466 107.361 108.800 0.044 0.000 4.818 8 G HA2 0.064 4.081 3.960 0.095 0.000 0.253 8 G HA3 0.064 4.079 3.960 0.091 0.000 0.253 8 G C -2.340 172.638 174.900 0.130 0.000 0.986 8 G CA 0.052 45.206 45.100 0.090 0.000 0.785 8 G HN -0.313 7.992 8.290 0.026 0.000 0.325 9 D N -0.667 119.755 120.400 0.035 0.000 2.192 9 D HA 0.317 4.800 4.640 -0.262 0.000 0.246 9 D C -1.018 175.228 176.300 -0.090 0.000 1.042 9 D CA -0.514 53.411 54.000 -0.123 0.000 0.847 9 D CB 2.334 43.053 40.800 -0.135 0.000 1.186 9 D HN -0.427 7.959 8.370 0.026 0.000 0.461 10 c N 1.984 120.435 118.600 -0.247 0.000 2.525 10 c HA 0.108 4.684 4.570 -0.047 -0.034 0.347 10 c C -2.131 172.005 174.090 0.077 0.000 1.337 10 c CA -0.096 56.216 56.329 -0.027 0.000 0.767 10 c CB -0.773 41.791 42.510 0.091 0.000 1.769 10 c HN 0.747 8.475 8.230 -0.837 0.000 0.750 11 Y N -3.487 116.843 120.300 0.049 0.000 2.930 11 Y HA 0.265 4.829 4.550 0.024 0.000 0.336 11 Y C -2.527 173.396 175.900 0.040 0.000 1.416 11 Y CA -0.891 57.229 58.100 0.033 0.000 1.091 11 Y CB -0.520 37.956 38.460 0.027 0.000 1.631 11 Y HN -0.501 7.400 8.280 -0.632 0.000 0.436 12 c N 0.000 118.818 118.600 0.364 0.000 0.000 12 c HA 0.000 4.640 4.570 0.117 0.000 0.000 12 c CA 0.000 56.461 56.329 0.221 0.000 0.000 12 c CB 0.000 42.580 42.510 0.117 0.000 0.000 12 c HN 0.000 8.469 8.230 0.399 0.000 0.000