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 2ceu_1_D DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.093 176.094 -0.001 0.000 1.182 2 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 2 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 3 N N 4.592 123.294 118.700 0.004 0.000 2.401 3 N HA 0.348 5.097 4.740 0.015 0.000 0.255 3 N C 0.403 175.920 175.510 0.011 0.000 1.110 3 N CA 0.225 53.303 53.050 0.046 0.000 0.949 3 N CB 1.396 39.913 38.487 0.049 0.000 1.110 3 N HN 0.762 nan 8.380 nan 0.000 0.490 4 Q N 1.615 121.399 119.800 -0.026 0.000 2.320 4 Q HA 0.106 4.455 4.340 0.015 0.000 0.201 4 Q C -0.287 175.591 176.000 -0.203 0.000 0.910 4 Q CA 0.020 55.748 55.803 -0.126 0.000 0.946 4 Q CB 0.254 28.893 28.738 -0.165 0.000 1.062 4 Q HN 0.619 nan 8.270 nan 0.000 0.503 5 H N 0.465 119.518 119.070 -0.028 0.000 2.582 5 H HA 0.267 4.830 4.556 0.012 0.000 0.345 5 H C -0.429 174.893 175.328 -0.011 0.000 1.104 5 H CA 0.085 56.123 56.048 -0.017 0.000 1.390 5 H CB 1.087 30.845 29.762 -0.006 0.000 1.461 5 H HN 0.083 nan 8.280 nan 0.000 0.551 6 L N 3.498 124.776 121.223 0.091 0.000 2.377 6 L HA 0.291 4.640 4.340 0.015 0.000 0.270 6 L C -0.720 176.195 176.870 0.075 0.000 0.991 6 L CA -0.379 54.503 54.840 0.069 0.000 0.851 6 L CB 1.011 43.070 42.059 0.001 0.000 1.218 6 L HN 0.508 nan 8.230 nan 0.000 0.420 7 C N 2.005 121.375 119.300 0.116 0.000 2.634 7 C HA 0.875 5.345 4.460 0.015 0.000 0.313 7 C C 1.223 176.227 174.990 0.024 0.000 1.198 7 C CA 0.026 59.083 59.018 0.065 0.000 1.605 7 C CB 0.987 28.770 27.740 0.072 0.000 2.196 7 C HN 1.091 nan 8.230 nan 0.000 0.486 8 G N 2.897 111.690 108.800 -0.010 0.000 2.622 8 G HA2 -0.342 3.628 3.960 0.015 0.000 0.307 8 G HA3 -0.342 3.628 3.960 0.015 0.000 0.307 8 G C 1.333 176.198 174.900 -0.059 0.000 1.226 8 G CA 1.234 46.311 45.100 -0.039 0.000 0.997 8 G HN 1.547 nan 8.290 nan 0.000 0.551 9 S N -0.568 115.051 115.700 -0.134 0.000 2.399 9 S HA -0.154 4.326 4.470 0.015 0.000 0.231 9 S C 1.837 176.388 174.600 -0.081 0.000 1.022 9 S CA 2.125 60.255 58.200 -0.116 0.000 0.983 9 S CB -0.521 62.573 63.200 -0.176 0.000 0.803 9 S HN 0.747 nan 8.310 nan 0.000 0.480 10 H N 0.914 119.990 119.070 0.010 0.000 2.389 10 H HA 0.129 4.693 4.556 0.014 0.000 0.299 10 H C 2.145 177.454 175.328 -0.031 0.000 1.081 10 H CA 1.294 57.341 56.048 -0.001 0.000 1.345 10 H CB -0.616 29.147 29.762 0.001 0.000 1.393 10 H HN 0.383 nan 8.280 nan 0.000 0.520 11 L N 0.632 121.885 121.223 0.049 0.000 2.056 11 L HA -0.081 4.269 4.340 0.015 0.000 0.207 11 L C 2.293 179.057 176.870 -0.177 0.000 1.078 11 L CA 1.001 55.797 54.840 -0.074 0.000 0.749 11 L CB -0.622 41.376 42.059 -0.102 0.000 0.901 11 L HN -0.052 nan 8.230 nan 0.000 0.433 12 V N -0.116 119.733 119.914 -0.108 0.000 2.358 12 V HA -0.239 3.890 4.120 0.015 0.000 0.246 12 V C 2.646 178.790 176.094 0.084 0.000 1.047 12 V CA 1.702 63.959 62.300 -0.071 0.000 1.035 12 V CB -0.666 31.257 31.823 0.166 0.000 0.658 12 V HN 0.553 nan 8.190 nan 0.000 0.452 13 E N 1.358 121.632 120.200 0.123 0.000 2.085 13 E HA -0.212 4.147 4.350 0.015 0.000 0.194 13 E C 2.094 178.747 176.600 0.089 0.000 0.994 13 E CA 1.975 58.468 56.400 0.155 0.000 0.801 13 E CB -0.611 29.168 29.700 0.130 0.000 0.743 13 E HN 0.480 nan 8.360 nan 0.000 0.453 14 A N 0.523 123.349 122.820 0.011 0.000 1.908 14 A HA -0.139 4.191 4.320 0.015 0.000 0.218 14 A C 2.430 179.963 177.584 -0.085 0.000 1.181 14 A CA 1.606 53.622 52.037 -0.036 0.000 0.627 14 A CB -0.795 18.167 19.000 -0.064 0.000 0.818 14 A HN 0.363 nan 8.150 nan 0.000 0.445 15 L N -2.405 118.696 121.223 -0.203 0.000 2.056 15 L HA -0.177 4.172 4.340 0.015 0.000 0.207 15 L C 2.538 179.311 176.870 -0.162 0.000 1.078 15 L CA 1.263 55.916 54.840 -0.312 0.000 0.749 15 L CB -0.547 41.035 42.059 -0.795 0.000 0.901 15 L HN 0.434 nan 8.230 nan 0.000 0.433 16 Y N -0.683 119.632 120.300 0.025 0.000 2.274 16 Y HA -0.253 4.308 4.550 0.019 0.000 0.290 16 Y C 2.237 178.157 175.900 0.033 0.000 1.145 16 Y CA 1.148 59.291 58.100 0.072 0.000 1.203 16 Y CB -0.313 38.197 38.460 0.083 0.000 0.984 16 Y HN 0.072 nan 8.280 nan 0.000 0.533 17 L N -0.958 120.353 121.223 0.146 0.000 1.994 17 L HA -0.148 4.202 4.340 0.015 0.000 0.208 17 L C 2.178 179.076 176.870 0.046 0.000 1.071 17 L CA 1.550 56.439 54.840 0.081 0.000 0.745 17 L CB -0.870 41.218 42.059 0.048 0.000 0.892 17 L HN 0.007 nan 8.230 nan 0.000 0.431 18 V N -1.468 118.453 119.914 0.011 0.000 2.379 18 V HA -0.271 3.858 4.120 0.015 0.000 0.245 18 V C 2.391 178.488 176.094 0.005 0.000 1.044 18 V CA 1.783 64.079 62.300 -0.008 0.000 1.036 18 V CB -0.368 31.429 31.823 -0.043 0.000 0.664 18 V HN 0.628 nan 8.190 nan 0.000 0.453 19 C N -0.860 118.446 119.300 0.009 0.000 2.527 19 C HA 0.592 5.061 4.460 0.015 0.000 0.280 19 C C 1.415 176.444 174.990 0.064 0.000 1.353 19 C CA 0.133 59.164 59.018 0.022 0.000 1.749 19 C CB -0.830 26.910 27.740 0.001 0.000 2.088 19 C HN 0.830 nan 8.230 nan 0.000 0.508 20 G N 0.543 109.407 108.800 0.106 0.000 2.660 20 G HA2 -0.203 3.766 3.960 0.015 0.000 0.247 20 G HA3 -0.203 3.766 3.960 0.015 0.000 0.247 20 G C 0.252 175.286 174.900 0.223 0.000 1.328 20 G CA 0.145 45.326 45.100 0.135 0.000 0.884 20 G HN 0.375 nan 8.290 nan 0.000 0.531 21 E N 0.366 120.678 120.200 0.186 0.000 2.515 21 E HA -0.081 4.278 4.350 0.015 0.000 0.201 21 E C 2.351 179.079 176.600 0.214 0.000 1.071 21 E CA 0.925 57.459 56.400 0.222 0.000 0.880 21 E CB -0.135 29.627 29.700 0.102 0.000 0.828 21 E HN 0.511 nan 8.360 nan 0.000 0.540 22 R N 0.090 120.682 120.500 0.154 0.000 2.307 22 R HA 0.115 4.464 4.340 0.015 0.000 0.199 22 R C 1.239 177.589 176.300 0.083 0.000 1.000 22 R CA 0.674 56.836 56.100 0.103 0.000 1.023 22 R CB -0.799 29.548 30.300 0.078 0.000 0.908 22 R HN 0.131 nan 8.270 nan 0.000 0.473 23 G N 1.909 110.763 108.800 0.090 0.000 2.598 23 G HA2 -0.316 3.653 3.960 0.015 0.000 0.269 23 G HA3 -0.316 3.653 3.960 0.015 0.000 0.269 23 G C -0.232 174.639 174.900 -0.049 0.000 1.289 23 G CA 0.474 45.495 45.100 -0.132 0.000 0.926 23 G HN 0.519 nan 8.290 nan 0.000 0.567 24 F N -1.561 118.236 119.950 -0.254 0.000 2.613 24 F HA 0.821 5.355 4.527 0.011 0.000 0.314 24 F C -0.031 175.699 175.800 -0.115 0.000 1.075 24 F CA -1.795 56.056 58.000 -0.248 0.000 0.945 24 F CB 0.811 39.593 39.000 -0.364 0.000 1.310 24 F HN 0.856 nan 8.300 nan 0.000 0.467 25 F N 0.000 119.983 119.950 0.055 0.000 2.286 25 F HA 0.000 4.531 4.527 0.006 0.000 0.279 25 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 25 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 25 F HN 0.000 nan 8.300 nan 0.000 0.574