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 1lb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE RNcFESVAAL RRcMYG 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 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 1 R C 0.000 176.285 176.300 -0.025 0.000 0.893 1 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 1 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 2 N N 1.676 120.365 118.700 -0.019 0.000 2.895 2 N HA 0.078 4.838 4.740 0.033 0.000 0.277 2 N C -0.382 175.096 175.510 -0.053 0.000 1.185 2 N CA 0.007 53.057 53.050 0.001 0.000 1.106 2 N CB -0.659 37.838 38.487 0.018 0.000 1.422 2 N HN -0.065 8.303 8.380 -0.019 0.000 0.521 3 c N -1.046 117.471 118.600 -0.139 0.000 2.401 3 c HA -0.314 4.085 4.570 -0.286 0.000 0.276 3 c C 0.286 174.083 174.090 -0.489 0.000 1.233 3 c CA 1.995 58.098 56.329 -0.375 0.000 1.753 3 c CB -0.240 41.926 42.510 -0.573 0.000 2.029 3 c HN -0.419 7.728 8.230 -0.088 0.030 0.478 4 F N -0.782 119.149 119.950 -0.032 0.000 2.733 4 F HA 0.018 4.524 4.527 -0.035 0.000 0.344 4 F C -0.402 175.384 175.800 -0.024 0.000 1.179 4 F CA -0.413 57.569 58.000 -0.030 0.000 1.316 4 F CB -2.301 36.685 39.000 -0.024 0.000 1.577 4 F HN -0.153 8.137 8.300 -0.002 0.009 0.591 5 E N 0.057 120.275 120.200 0.029 0.000 2.391 5 E HA 0.117 4.496 4.350 0.048 0.000 0.206 5 E C -0.055 176.548 176.600 0.005 0.000 0.851 5 E CA 0.183 56.596 56.400 0.022 0.000 1.059 5 E CB 1.108 30.808 29.700 -0.001 0.000 1.065 5 E HN -0.029 8.213 8.360 -0.061 0.082 0.512 6 S N -1.339 114.345 115.700 -0.026 0.000 2.607 6 S HA 0.218 4.685 4.470 -0.006 0.000 0.273 6 S C 0.523 175.092 174.600 -0.052 0.000 1.148 6 S CA -0.938 57.246 58.200 -0.027 0.000 0.833 6 S CB 3.072 66.254 63.200 -0.031 0.000 1.130 6 S HN -0.630 7.644 8.310 -0.061 0.000 0.470 7 V N 0.561 120.454 119.914 -0.035 0.000 2.407 7 V HA -0.290 3.800 4.120 -0.050 0.000 0.248 7 V C 1.271 177.313 176.094 -0.088 0.000 1.055 7 V CA 3.032 65.304 62.300 -0.048 0.000 1.049 7 V CB -1.180 30.632 31.823 -0.018 0.000 0.662 7 V HN 0.501 8.680 8.190 -0.018 0.000 0.455 8 A N 0.708 123.485 122.820 -0.072 0.000 1.858 8 A HA -0.278 3.999 4.320 -0.072 0.000 0.216 8 A C 1.761 179.265 177.584 -0.133 0.000 1.190 8 A CA 3.218 55.207 52.037 -0.080 0.000 0.617 8 A CB -1.133 17.840 19.000 -0.046 0.000 0.827 8 A HN 0.152 8.261 8.150 -0.050 0.010 0.443 9 A N -1.197 121.544 122.820 -0.132 0.000 1.883 9 A HA -0.367 3.866 4.320 -0.145 0.000 0.217 9 A C 1.863 179.284 177.584 -0.272 0.000 1.186 9 A CA 3.123 55.059 52.037 -0.169 0.000 0.624 9 A CB -0.698 18.216 19.000 -0.142 0.000 0.822 9 A HN -0.419 7.671 8.150 -0.101 0.000 0.444 10 L N -1.690 119.344 121.223 -0.315 0.000 1.970 10 L HA -0.503 3.488 4.340 -0.648 -0.040 0.212 10 L C 1.962 178.571 176.870 -0.436 0.000 1.071 10 L CA 3.214 57.789 54.840 -0.442 0.000 0.751 10 L CB -0.160 41.707 42.059 -0.320 0.000 0.889 10 L HN 0.073 8.161 8.230 -0.237 0.000 0.432 11 R N -1.646 118.594 120.500 -0.433 0.000 2.103 11 R HA -0.459 3.358 4.340 -0.871 0.000 0.234 11 R C 2.425 178.061 176.300 -1.107 0.000 1.132 11 R CA 3.950 59.574 56.100 -0.793 0.000 0.925 11 R CB -0.346 29.649 30.300 -0.507 0.000 0.842 11 R HN 0.054 8.139 8.270 -0.308 0.000 0.430 12 R N -2.229 117.946 120.500 -0.541 0.000 2.105 12 R HA -0.231 4.036 4.340 -0.121 0.000 0.239 12 R C 2.321 178.492 176.300 -0.215 0.000 1.135 12 R CA 2.050 57.994 56.100 -0.260 0.000 0.967 12 R CB -1.163 29.078 30.300 -0.098 0.000 0.861 12 R HN -0.086 7.966 8.270 -0.363 0.000 0.442 13 c N 1.169 119.613 118.600 -0.260 0.000 2.436 13 c HA -0.206 4.397 4.570 -0.131 -0.111 0.277 13 c C 2.171 176.160 174.090 -0.168 0.000 1.241 13 c CA 2.794 59.002 56.329 -0.202 0.000 1.721 13 c CB -1.197 41.151 42.510 -0.269 0.000 2.043 13 c HN 0.096 8.141 8.230 -0.308 0.000 0.472 14 M N -1.075 118.379 119.600 -0.243 0.000 2.229 14 M HA -0.344 4.100 4.480 -0.060 0.000 0.264 14 M C 2.070 178.388 176.300 0.030 0.000 1.063 14 M CA 3.026 58.257 55.300 -0.116 0.000 1.114 14 M CB -0.216 32.312 32.600 -0.119 0.000 1.387 14 M HN -0.191 7.879 8.290 -0.366 0.000 0.420 15 Y N -0.793 119.489 120.300 -0.030 0.000 2.114 15 Y HA -0.253 4.289 4.550 -0.013 0.000 0.284 15 Y C 0.816 176.705 175.900 -0.018 0.000 1.143 15 Y CA -0.168 57.919 58.100 -0.020 0.000 1.135 15 Y CB 0.208 38.654 38.460 -0.022 0.000 0.980 15 Y HN -0.084 7.992 8.280 -0.339 0.000 0.499 16 G N 0.000 108.876 108.800 0.127 0.000 5.446 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 16 G CA 0.000 45.137 45.100 0.061 0.000 0.502 16 G HN 0.000 8.343 8.290 0.088 0.000 0.925