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 2ws4_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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 2 I N 0.097 120.567 120.570 -0.166 0.000 2.394 2 I HA -0.087 4.092 4.170 0.015 0.000 0.251 2 I C 2.437 178.413 176.117 -0.236 0.000 1.136 2 I CA 1.204 62.221 61.300 -0.473 0.000 1.425 2 I CB -0.019 37.471 38.000 -0.850 0.000 1.079 2 I HN 0.237 nan 8.210 nan 0.000 0.425 3 V N 1.302 121.132 119.914 -0.141 0.000 2.307 3 V HA -0.272 3.856 4.120 0.015 0.000 0.245 3 V C 2.437 178.498 176.094 -0.055 0.000 1.045 3 V CA 2.190 64.437 62.300 -0.088 0.000 1.024 3 V CB -0.738 31.048 31.823 -0.063 0.000 0.651 3 V HN 0.551 nan 8.190 nan 0.000 0.449 4 E N 0.737 120.916 120.200 -0.035 0.000 2.085 4 E HA -0.319 4.040 4.350 0.015 0.000 0.194 4 E C 2.155 178.749 176.600 -0.009 0.000 0.994 4 E CA 2.183 58.575 56.400 -0.014 0.000 0.801 4 E CB -0.402 29.299 29.700 0.002 0.000 0.743 4 E HN 0.652 nan 8.360 nan 0.000 0.453 5 Q N -1.247 118.547 119.800 -0.011 0.000 2.172 5 Q HA -0.017 4.332 4.340 0.015 0.000 0.200 5 Q C 1.342 177.339 176.000 -0.004 0.000 0.964 5 Q CA 1.804 57.615 55.803 0.014 0.000 0.855 5 Q CB 0.033 28.815 28.738 0.074 0.000 0.918 5 Q HN 0.465 nan 8.270 nan 0.000 0.444 6 c N -2.234 116.340 118.600 -0.044 0.000 3.123 6 c HA 0.272 4.851 4.570 0.015 0.000 0.399 6 c C 2.363 176.430 174.090 -0.039 0.000 1.320 6 c CA -0.456 55.846 56.329 -0.044 0.000 1.949 6 c CB -0.449 42.008 42.510 -0.089 0.000 2.692 6 c HN 0.760 nan 8.230 nan 0.000 0.623 7 C N 0.690 119.963 119.300 -0.045 0.000 2.587 7 C HA 0.039 4.508 4.460 0.015 0.000 0.287 7 C C 2.882 177.859 174.990 -0.021 0.000 1.374 7 C CA 1.719 60.717 59.018 -0.034 0.000 1.770 7 C CB -1.015 26.700 27.740 -0.042 0.000 2.137 7 C HN 0.572 nan 8.230 nan 0.000 0.550 8 T N 0.963 115.506 114.554 -0.019 0.000 2.674 8 T HA -0.012 4.346 4.350 0.015 0.000 0.265 8 T C 1.065 175.762 174.700 -0.004 0.000 1.039 8 T CA 1.534 63.628 62.100 -0.010 0.000 1.150 8 T CB -0.235 68.628 68.868 -0.008 0.000 0.864 8 T HN 0.536 nan 8.240 nan 0.000 0.427 9 S N -0.486 115.213 115.700 -0.002 0.000 2.758 9 S HA 0.633 5.111 4.470 0.015 0.000 0.292 9 S C -0.222 174.380 174.600 0.004 0.000 1.131 9 S CA -0.730 57.473 58.200 0.005 0.000 0.997 9 S CB 0.969 64.176 63.200 0.012 0.000 1.111 9 S HN 0.193 nan 8.310 nan 0.000 0.552 10 I N 1.383 121.960 120.570 0.011 0.000 2.377 10 I HA 0.375 4.554 4.170 0.015 0.000 0.293 10 I C -0.104 176.027 176.117 0.024 0.000 0.987 10 I CA -0.461 60.847 61.300 0.012 0.000 1.185 10 I CB 0.981 38.989 38.000 0.014 0.000 1.341 10 I HN 0.687 nan 8.210 nan 0.000 0.455 11 c N 3.299 121.914 118.600 0.025 0.000 2.454 11 c HA 0.849 5.428 4.570 0.015 0.000 0.336 11 c C 0.620 174.742 174.090 0.052 0.000 1.189 11 c CA -0.727 55.629 56.329 0.045 0.000 1.877 11 c CB 1.005 43.542 42.510 0.046 0.000 2.348 11 c HN 0.825 nan 8.230 nan 0.000 0.508 12 S N 1.721 117.468 115.700 0.078 0.000 2.655 12 S HA 0.338 4.816 4.470 0.015 0.000 0.265 12 S C 0.794 175.450 174.600 0.094 0.000 1.240 12 S CA -0.194 58.060 58.200 0.089 0.000 0.986 12 S CB 0.655 63.929 63.200 0.124 0.000 0.985 12 S HN 1.362 nan 8.310 nan 0.000 0.562 13 L N 0.802 122.082 121.223 0.095 0.000 2.042 13 L HA -0.044 4.305 4.340 0.015 0.000 0.210 13 L C 2.225 179.162 176.870 0.111 0.000 1.076 13 L CA 2.062 56.954 54.840 0.086 0.000 0.749 13 L CB -1.298 40.809 42.059 0.080 0.000 0.893 13 L HN 0.892 nan 8.230 nan 0.000 0.432 14 Y N 0.015 120.331 120.300 0.027 0.000 2.181 14 Y HA -0.239 4.320 4.550 0.016 0.000 0.288 14 Y C 2.503 178.421 175.900 0.031 0.000 1.146 14 Y CA 2.067 60.179 58.100 0.021 0.000 1.164 14 Y CB -0.362 38.106 38.460 0.013 0.000 0.982 14 Y HN 0.377 nan 8.280 nan 0.000 0.515 15 Q N -0.005 119.739 119.800 -0.094 0.000 2.050 15 Q HA -0.183 4.166 4.340 0.015 0.000 0.202 15 Q C 2.424 178.412 176.000 -0.019 0.000 0.980 15 Q CA 1.699 57.419 55.803 -0.139 0.000 0.840 15 Q CB -0.288 28.484 28.738 0.056 0.000 0.898 15 Q HN 0.523 nan 8.270 nan 0.000 0.424 16 L N 0.926 122.178 121.223 0.048 0.000 2.012 16 L HA -0.237 4.112 4.340 0.015 0.000 0.210 16 L C 1.972 178.893 176.870 0.085 0.000 1.073 16 L CA 1.601 56.502 54.840 0.101 0.000 0.748 16 L CB -0.329 41.758 42.059 0.047 0.000 0.891 16 L HN 0.350 nan 8.230 nan 0.000 0.431 17 E N -0.289 119.903 120.200 -0.013 0.000 2.267 17 E HA -0.221 4.138 4.350 0.015 0.000 0.197 17 E C 1.587 178.112 176.600 -0.125 0.000 0.998 17 E CA 0.771 57.143 56.400 -0.046 0.000 0.830 17 E CB -0.134 29.546 29.700 -0.034 0.000 0.751 17 E HN 0.536 nan 8.360 nan 0.000 0.491 18 N N 0.179 118.725 118.700 -0.257 0.000 2.364 18 N HA -0.145 4.604 4.740 0.015 0.000 0.183 18 N C 0.769 176.077 175.510 -0.337 0.000 1.022 18 N CA 1.036 53.862 53.050 -0.373 0.000 0.883 18 N CB -0.105 38.043 38.487 -0.564 0.000 0.965 18 N HN 0.365 nan 8.380 nan 0.000 0.438 19 Y N -0.264 119.977 120.300 -0.098 0.000 2.457 19 Y HA 0.237 4.786 4.550 -0.001 0.000 0.263 19 Y C 0.901 176.772 175.900 -0.048 0.000 1.164 19 Y CA -0.748 57.314 58.100 -0.063 0.000 1.274 19 Y CB -0.064 38.364 38.460 -0.053 0.000 1.097 19 Y HN -0.115 nan 8.280 nan 0.000 0.523 20 C N 1.797 121.123 119.300 0.044 0.000 2.657 20 C HA 0.402 4.870 4.460 0.015 0.000 0.404 20 C C 0.538 175.534 174.990 0.009 0.000 1.291 20 C CA -0.067 58.966 59.018 0.026 0.000 2.218 20 C CB -0.371 27.374 27.740 0.008 0.000 2.687 20 C HN 0.733 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.708 118.700 0.013 0.000 1.763 21 N HA 0.000 4.749 4.740 0.015 0.000 0.220 21 N CA 0.000 53.053 53.050 0.005 0.000 0.885 21 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667