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 1b2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.142 45.100 0.071 0.000 0.502 2 I N 0.205 120.697 120.570 -0.130 0.000 2.264 2 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 2 I C 2.470 178.502 176.117 -0.140 0.000 1.111 2 I CA 1.464 62.589 61.300 -0.292 0.000 1.382 2 I CB -0.041 37.485 38.000 -0.790 0.000 1.060 2 I HN 0.221 8.431 8.210 -0.000 0.000 0.418 3 V N 0.887 120.738 119.914 -0.106 0.000 2.427 3 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 3 V C 2.306 178.383 176.094 -0.029 0.000 1.051 3 V CA 1.894 64.156 62.300 -0.062 0.000 1.048 3 V CB -0.676 31.116 31.823 -0.050 0.000 0.666 3 V HN 0.414 8.604 8.190 -0.000 0.000 0.456 4 E N -0.216 119.975 120.200 -0.014 0.000 2.106 4 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 4 E C 2.323 178.932 176.600 0.014 0.000 0.984 4 E CA 0.913 57.315 56.400 0.004 0.000 0.806 4 E CB -0.236 29.473 29.700 0.014 0.000 0.750 4 E HN 0.508 8.868 8.360 -0.000 0.000 0.458 5 Q N -1.179 118.636 119.800 0.026 0.000 2.269 5 Q HA 0.072 4.412 4.340 -0.000 0.000 0.201 5 Q C 1.724 177.745 176.000 0.035 0.000 0.946 5 Q CA 0.740 56.571 55.803 0.046 0.000 0.877 5 Q CB 0.108 28.903 28.738 0.096 0.000 0.963 5 Q HN 0.323 8.593 8.270 -0.000 0.000 0.472 6 c N -1.505 117.102 118.600 0.012 0.000 3.270 6 c HA 0.204 4.773 4.570 -0.000 0.000 0.369 6 c C 2.530 176.617 174.090 -0.005 0.000 1.326 6 c CA -0.467 55.865 56.329 0.006 0.000 1.846 6 c CB -0.349 42.158 42.510 -0.005 0.000 2.534 6 c HN 0.639 8.869 8.230 -0.000 0.000 0.649 7 C N 1.306 120.598 119.300 -0.014 0.000 2.587 7 C HA 0.028 4.488 4.460 -0.000 0.000 0.287 7 C C 3.063 178.049 174.990 -0.007 0.000 1.374 7 C CA 1.799 60.808 59.018 -0.014 0.000 1.770 7 C CB -1.084 26.642 27.740 -0.023 0.000 2.137 7 C HN 0.636 8.866 8.230 -0.000 0.000 0.550 8 T N 0.180 114.730 114.554 -0.006 0.000 2.951 8 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 8 T C 0.761 175.461 174.700 0.001 0.000 1.073 8 T CA 1.292 63.390 62.100 -0.002 0.000 1.134 8 T CB -0.501 68.366 68.868 -0.002 0.000 0.884 8 T HN 0.758 8.998 8.240 -0.000 0.000 0.479 9 S N -0.034 115.669 115.700 0.004 0.000 2.715 9 S HA 0.678 5.148 4.470 -0.000 0.000 0.307 9 S C -0.380 174.226 174.600 0.010 0.000 1.119 9 S CA -1.246 56.958 58.200 0.008 0.000 0.937 9 S CB 1.011 64.217 63.200 0.011 0.000 1.150 9 S HN 0.313 8.623 8.310 -0.000 0.000 0.521 10 I N 1.403 121.980 120.570 0.011 0.000 2.598 10 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 10 I C 0.941 177.072 176.117 0.024 0.000 1.140 10 I CA -0.450 60.859 61.300 0.014 0.000 1.420 10 I CB 0.207 38.214 38.000 0.012 0.000 1.387 10 I HN 0.698 8.908 8.210 -0.000 0.000 0.553 11 c N 5.673 124.289 118.600 0.027 0.000 2.563 11 c HA 0.574 5.144 4.570 -0.000 0.000 0.358 11 c C 0.647 174.767 174.090 0.051 0.000 1.336 11 c CA -0.046 56.308 56.329 0.042 0.000 2.454 11 c CB 0.320 42.851 42.510 0.034 0.000 2.448 11 c HN 0.950 9.180 8.230 -0.000 0.000 0.670 12 S N 1.884 117.629 115.700 0.076 0.000 2.570 12 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 12 S C -0.084 174.582 174.600 0.110 0.000 1.149 12 S CA -0.604 57.649 58.200 0.087 0.000 0.837 12 S CB 1.154 64.412 63.200 0.096 0.000 1.124 12 S HN 0.862 9.172 8.310 -0.000 0.000 0.465 13 L N 1.333 122.616 121.223 0.100 0.000 2.083 13 L HA 0.061 4.400 4.340 -0.000 0.000 0.209 13 L C 2.042 178.972 176.870 0.100 0.000 1.083 13 L CA 1.946 56.837 54.840 0.084 0.000 0.752 13 L CB -1.189 40.908 42.059 0.064 0.000 0.899 13 L HN 0.907 9.137 8.230 -0.000 0.000 0.433 14 Y N -0.068 120.245 120.300 0.022 0.000 2.081 14 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 14 Y C 2.583 178.496 175.900 0.021 0.000 1.163 14 Y CA 2.257 60.366 58.100 0.015 0.000 1.135 14 Y CB -0.207 38.259 38.460 0.010 0.000 0.970 14 Y HN 0.306 8.586 8.280 -0.000 0.000 0.498 15 Q N 0.103 120.090 119.800 0.312 0.000 2.079 15 Q HA -0.148 4.191 4.340 -0.000 0.000 0.200 15 Q C 2.540 178.664 176.000 0.206 0.000 0.974 15 Q CA 1.630 57.585 55.803 0.253 0.000 0.840 15 Q CB -0.620 28.269 28.738 0.252 0.000 0.898 15 Q HN 0.564 8.834 8.270 -0.000 0.000 0.430 16 L N 0.837 122.163 121.223 0.173 0.000 2.012 16 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 16 L C 2.187 179.135 176.870 0.130 0.000 1.073 16 L CA 1.303 56.252 54.840 0.180 0.000 0.748 16 L CB -0.391 41.727 42.059 0.100 0.000 0.891 16 L HN 0.276 8.506 8.230 -0.000 0.000 0.431 17 E N -0.207 119.999 120.200 0.010 0.000 2.333 17 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 17 E C 1.572 178.090 176.600 -0.137 0.000 1.007 17 E CA 0.413 56.775 56.400 -0.064 0.000 0.845 17 E CB -0.109 29.520 29.700 -0.119 0.000 0.766 17 E HN 0.478 8.838 8.360 -0.000 0.000 0.507 18 N N -0.036 118.540 118.700 -0.206 0.000 2.381 18 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 18 N C 0.675 175.856 175.510 -0.549 0.000 1.025 18 N CA 0.934 53.740 53.050 -0.406 0.000 0.888 18 N CB 0.017 38.187 38.487 -0.528 0.000 0.965 18 N HN 0.323 8.703 8.380 -0.000 0.000 0.438 19 Y N -0.565 119.718 120.300 -0.029 0.000 2.458 19 Y HA 0.265 4.814 4.550 -0.000 0.000 0.256 19 Y C 0.870 176.758 175.900 -0.020 0.000 1.159 19 Y CA -0.768 57.321 58.100 -0.018 0.000 1.261 19 Y CB -0.043 38.412 38.460 -0.008 0.000 1.119 19 Y HN -0.117 8.163 8.280 -0.000 0.000 0.524 20 C N 1.105 120.431 119.300 0.043 0.000 2.520 20 C HA 0.174 4.634 4.460 -0.000 0.000 0.376 20 C C 0.912 175.902 174.990 -0.000 0.000 1.268 20 C CA -0.803 58.229 59.018 0.023 0.000 2.414 20 C CB -0.172 27.566 27.740 -0.003 0.000 2.521 20 C HN 0.483 8.713 8.230 -0.000 0.000 0.618 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667