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 1b9e_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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.135 45.100 0.059 0.000 0.502 2 I N 0.235 120.571 120.570 -0.390 0.000 2.315 2 I HA -0.105 4.042 4.170 -0.039 0.000 0.248 2 I C 2.478 178.468 176.117 -0.211 0.000 1.117 2 I CA 1.452 62.410 61.300 -0.570 0.000 1.404 2 I CB -0.042 37.351 38.000 -1.012 0.000 1.071 2 I HN 0.250 nan 8.210 nan 0.000 0.419 3 V N 0.957 120.778 119.914 -0.154 0.000 2.407 3 V HA -0.267 3.829 4.120 -0.039 0.000 0.248 3 V C 2.317 178.386 176.094 -0.041 0.000 1.055 3 V CA 2.045 64.295 62.300 -0.082 0.000 1.049 3 V CB -0.875 30.910 31.823 -0.064 0.000 0.662 3 V HN 0.432 nan 8.190 nan 0.000 0.455 4 E N 0.119 120.303 120.200 -0.026 0.000 2.046 4 E HA -0.169 4.157 4.350 -0.039 0.000 0.190 4 E C 2.357 178.967 176.600 0.017 0.000 0.982 4 E CA 1.167 57.568 56.400 0.001 0.000 0.800 4 E CB -0.249 29.460 29.700 0.015 0.000 0.756 4 E HN 0.661 nan 8.360 nan 0.000 0.449 5 Q N -0.778 119.044 119.800 0.036 0.000 2.137 5 Q HA -0.016 4.300 4.340 -0.039 0.000 0.198 5 Q C 1.974 178.002 176.000 0.047 0.000 0.960 5 Q CA 1.198 57.038 55.803 0.063 0.000 0.847 5 Q CB 0.137 28.955 28.738 0.133 0.000 0.915 5 Q HN 0.335 nan 8.270 nan 0.000 0.448 6 c N -1.170 117.444 118.600 0.024 0.000 2.558 6 c HA 0.098 4.645 4.570 -0.039 0.000 0.288 6 c C 2.727 176.816 174.090 -0.002 0.000 1.338 6 c CA -0.507 55.831 56.329 0.014 0.000 1.760 6 c CB -0.488 42.024 42.510 0.003 0.000 2.159 6 c HN 0.676 nan 8.230 nan 0.000 0.518 7 C N 0.592 119.884 119.300 -0.013 0.000 2.611 7 C HA 0.014 4.450 4.460 -0.039 0.000 0.283 7 C C 2.934 177.920 174.990 -0.007 0.000 1.340 7 C CA 1.660 60.669 59.018 -0.014 0.000 1.716 7 C CB -1.154 26.572 27.740 -0.023 0.000 2.134 7 C HN 0.585 nan 8.230 nan 0.000 0.526 8 T N 0.050 114.601 114.554 -0.005 0.000 2.777 8 T HA -0.018 4.308 4.350 -0.039 0.000 0.266 8 T C 1.111 175.813 174.700 0.004 0.000 1.040 8 T CA 1.621 63.720 62.100 -0.001 0.000 1.141 8 T CB -0.223 68.645 68.868 0.000 0.000 0.868 8 T HN 0.578 nan 8.240 nan 0.000 0.444 9 S N -1.035 114.670 115.700 0.008 0.000 2.753 9 S HA 0.679 5.126 4.470 -0.039 0.000 0.302 9 S C -1.003 173.605 174.600 0.013 0.000 1.104 9 S CA -0.925 57.282 58.200 0.012 0.000 0.968 9 S CB 0.523 63.734 63.200 0.018 0.000 1.278 9 S HN 0.218 nan 8.310 nan 0.000 0.549 10 I N 1.807 122.386 120.570 0.016 0.000 2.433 10 I HA 0.397 4.544 4.170 -0.039 0.000 0.292 10 I C -0.212 175.920 176.117 0.025 0.000 1.001 10 I CA -0.825 60.484 61.300 0.015 0.000 1.119 10 I CB 1.375 39.380 38.000 0.008 0.000 1.289 10 I HN 0.722 nan 8.210 nan 0.000 0.438 11 c N 2.794 121.413 118.600 0.032 0.000 2.399 11 c HA 0.839 5.386 4.570 -0.039 0.000 0.348 11 c C 0.790 174.898 174.090 0.029 0.000 1.183 11 c CA -0.683 55.675 56.329 0.048 0.000 2.023 11 c CB 0.933 43.496 42.510 0.088 0.000 2.361 11 c HN 0.841 nan 8.230 nan 0.000 0.521 12 S N 1.413 117.129 115.700 0.025 0.000 2.713 12 S HA 0.346 4.792 4.470 -0.039 0.000 0.277 12 S C 0.878 175.471 174.600 -0.012 0.000 1.168 12 S CA -0.754 57.436 58.200 -0.017 0.000 0.994 12 S CB 0.495 63.673 63.200 -0.038 0.000 1.054 12 S HN 0.940 nan 8.310 nan 0.000 0.555 13 L N -0.309 120.862 121.223 -0.087 0.000 2.012 13 L HA -0.125 4.192 4.340 -0.039 0.000 0.210 13 L C 2.087 179.003 176.870 0.077 0.000 1.073 13 L CA 1.949 56.755 54.840 -0.057 0.000 0.748 13 L CB -0.614 41.342 42.059 -0.172 0.000 0.891 13 L HN 0.753 nan 8.230 nan 0.000 0.431 14 Y N 0.437 120.740 120.300 0.006 0.000 2.293 14 Y HA -0.211 4.314 4.550 -0.042 0.000 0.291 14 Y C 2.778 178.661 175.900 -0.029 0.000 1.137 14 Y CA 0.737 58.830 58.100 -0.011 0.000 1.202 14 Y CB -0.807 37.642 38.460 -0.018 0.000 0.990 14 Y HN 0.384 nan 8.280 nan 0.000 0.537 15 Q N -0.502 119.385 119.800 0.145 0.000 2.079 15 Q HA -0.146 4.170 4.340 -0.039 0.000 0.200 15 Q C 2.386 178.439 176.000 0.088 0.000 0.974 15 Q CA 1.063 56.904 55.803 0.063 0.000 0.840 15 Q CB -0.305 28.491 28.738 0.096 0.000 0.898 15 Q HN 0.443 nan 8.270 nan 0.000 0.430 16 L N 0.847 122.176 121.223 0.178 0.000 2.017 16 L HA -0.208 4.109 4.340 -0.039 0.000 0.208 16 L C 2.096 179.093 176.870 0.211 0.000 1.073 16 L CA 1.379 56.373 54.840 0.256 0.000 0.745 16 L CB -0.188 41.963 42.059 0.153 0.000 0.894 16 L HN 0.290 nan 8.230 nan 0.000 0.432 17 E N -0.501 119.781 120.200 0.138 0.000 2.265 17 E HA -0.247 4.079 4.350 -0.039 0.000 0.196 17 E C 1.487 178.101 176.600 0.023 0.000 0.996 17 E CA 0.886 57.345 56.400 0.099 0.000 0.832 17 E CB -0.154 29.622 29.700 0.126 0.000 0.756 17 E HN 0.399 nan 8.360 nan 0.000 0.491 18 N N -0.198 118.461 118.700 -0.068 0.000 2.520 18 N HA -0.117 4.600 4.740 -0.039 0.000 0.185 18 N C 0.461 175.813 175.510 -0.263 0.000 1.068 18 N CA 0.717 53.642 53.050 -0.208 0.000 0.911 18 N CB 0.063 38.353 38.487 -0.328 0.000 0.961 18 N HN 0.187 nan 8.380 nan 0.000 0.446 19 Y N -1.004 119.308 120.300 0.020 0.000 2.457 19 Y HA 0.283 4.835 4.550 0.003 0.000 0.263 19 Y C 0.913 176.820 175.900 0.012 0.000 1.164 19 Y CA -0.709 57.400 58.100 0.014 0.000 1.274 19 Y CB -0.380 38.089 38.460 0.015 0.000 1.097 19 Y HN -0.008 nan 8.280 nan 0.000 0.523 20 C N 0.351 119.722 119.300 0.118 0.000 2.470 20 C HA 0.191 4.627 4.460 -0.039 0.000 0.350 20 C C 1.070 176.090 174.990 0.050 0.000 1.341 20 C CA -0.839 58.225 59.018 0.077 0.000 2.440 20 C CB 0.093 27.866 27.740 0.054 0.000 2.295 20 C HN 0.421 nan 8.230 nan 0.000 0.645 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.716 4.740 -0.039 0.000 0.220 21 N CA 0.000 53.065 53.050 0.025 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667