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 1j73_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCXSI 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.891 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 I N 0.279 120.681 120.570 -0.281 0.000 2.208 2 I HA -0.153 4.014 4.170 -0.004 0.000 0.245 2 I C 2.610 178.581 176.117 -0.243 0.000 1.097 2 I CA 1.679 62.637 61.300 -0.570 0.000 1.363 2 I CB -0.088 37.353 38.000 -0.931 0.000 1.051 2 I HN 0.239 nan 8.210 nan 0.000 0.413 3 V N 0.708 120.531 119.914 -0.152 0.000 2.261 3 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 3 V C 2.536 178.601 176.094 -0.049 0.000 1.047 3 V CA 1.937 64.184 62.300 -0.087 0.000 1.015 3 V CB -0.783 31.002 31.823 -0.063 0.000 0.642 3 V HN 0.428 nan 8.190 nan 0.000 0.446 4 E N -0.139 120.043 120.200 -0.031 0.000 2.058 4 E HA -0.218 4.130 4.350 -0.004 0.000 0.194 4 E C 2.386 178.991 176.600 0.010 0.000 0.997 4 E CA 1.339 57.736 56.400 -0.005 0.000 0.801 4 E CB -0.185 29.519 29.700 0.007 0.000 0.746 4 E HN 0.555 nan 8.360 nan 0.000 0.450 5 Q N -0.777 119.039 119.800 0.025 0.000 2.123 5 Q HA -0.049 4.289 4.340 -0.004 0.000 0.199 5 Q C 2.264 178.293 176.000 0.047 0.000 0.966 5 Q CA 0.919 56.759 55.803 0.062 0.000 0.845 5 Q CB -0.377 28.451 28.738 0.150 0.000 0.907 5 Q HN 0.338 nan 8.270 nan 0.000 0.439 6 c N -1.048 117.558 118.600 0.010 0.000 2.820 6 c HA 0.278 4.845 4.570 -0.004 0.000 0.323 6 c C 1.562 175.645 174.090 -0.011 0.000 1.279 6 c CA -1.177 55.154 56.329 0.004 0.000 1.790 6 c CB -0.022 42.476 42.510 -0.021 0.000 2.328 6 c HN 0.486 nan 8.230 nan 0.000 0.579 10 I N -1.226 119.356 120.570 0.021 0.000 2.498 10 I HA 0.835 5.003 4.170 -0.004 0.000 0.301 10 I C -0.886 175.252 176.117 0.036 0.000 0.984 10 I CA -0.576 60.737 61.300 0.022 0.000 1.204 10 I CB 1.253 39.263 38.000 0.016 0.000 1.362 10 I HN 0.509 nan 8.210 nan 0.000 0.471 11 c N 3.714 122.338 118.600 0.040 0.000 2.345 11 c HA 0.518 5.086 4.570 -0.004 0.000 0.323 11 c C 0.785 174.902 174.090 0.046 0.000 1.276 11 c CA -0.220 56.146 56.329 0.061 0.000 1.543 11 c CB 1.197 43.762 42.510 0.092 0.000 2.211 11 c HN 0.929 nan 8.230 nan 0.000 0.493 12 S N 1.054 116.784 115.700 0.050 0.000 2.600 12 S HA 0.175 4.643 4.470 -0.004 0.000 0.265 12 S C 1.156 175.765 174.600 0.015 0.000 1.325 12 S CA -0.473 57.739 58.200 0.020 0.000 1.002 12 S CB 0.363 63.586 63.200 0.039 0.000 0.921 12 S HN 0.674 nan 8.310 nan 0.000 0.554 13 L N 3.636 124.822 121.223 -0.062 0.000 2.042 13 L HA -0.054 4.284 4.340 -0.004 0.000 0.210 13 L C 1.695 178.565 176.870 -0.000 0.000 1.076 13 L CA 2.095 56.896 54.840 -0.065 0.000 0.749 13 L CB -1.195 40.771 42.059 -0.155 0.000 0.893 13 L HN 0.843 nan 8.230 nan 0.000 0.432 14 Y N 0.234 120.540 120.300 0.010 0.000 2.151 14 Y HA -0.281 4.268 4.550 -0.002 0.000 0.284 14 Y C 2.719 178.611 175.900 -0.013 0.000 1.166 14 Y CA 1.788 59.886 58.100 -0.003 0.000 1.163 14 Y CB -0.926 37.530 38.460 -0.008 0.000 0.974 14 Y HN 0.416 nan 8.280 nan 0.000 0.511 15 Q N -0.971 118.935 119.800 0.176 0.000 2.123 15 Q HA -0.132 4.206 4.340 -0.004 0.000 0.199 15 Q C 2.284 178.352 176.000 0.113 0.000 0.966 15 Q CA 1.209 57.072 55.803 0.100 0.000 0.845 15 Q CB -0.377 28.430 28.738 0.115 0.000 0.907 15 Q HN 0.423 nan 8.270 nan 0.000 0.439 16 L N 0.881 122.196 121.223 0.154 0.000 2.217 16 L HA -0.105 4.233 4.340 -0.004 0.000 0.211 16 L C 1.993 178.976 176.870 0.188 0.000 1.107 16 L CA 1.264 56.241 54.840 0.228 0.000 0.783 16 L CB 0.055 42.193 42.059 0.132 0.000 0.919 16 L HN 0.128 nan 8.230 nan 0.000 0.442 17 E N -0.736 119.525 120.200 0.102 0.000 2.418 17 E HA -0.159 4.188 4.350 -0.004 0.000 0.197 17 E C 1.338 177.935 176.600 -0.006 0.000 1.026 17 E CA 0.269 56.709 56.400 0.068 0.000 0.862 17 E CB 0.109 29.859 29.700 0.083 0.000 0.799 17 E HN 0.508 nan 8.360 nan 0.000 0.518 18 N N -0.249 118.376 118.700 -0.126 0.000 2.453 18 N HA -0.144 4.594 4.740 -0.004 0.000 0.183 18 N C 0.281 175.542 175.510 -0.415 0.000 1.041 18 N CA 0.916 53.766 53.050 -0.333 0.000 0.900 18 N CB 0.037 38.183 38.487 -0.568 0.000 0.961 18 N HN 0.328 nan 8.380 nan 0.000 0.443 19 Y N -0.510 119.803 120.300 0.021 0.000 2.524 19 Y HA 0.270 4.819 4.550 -0.001 0.000 0.266 19 Y C 0.836 176.744 175.900 0.014 0.000 1.180 19 Y CA -0.910 57.199 58.100 0.015 0.000 1.244 19 Y CB -0.196 38.273 38.460 0.014 0.000 1.125 19 Y HN -0.110 nan 8.280 nan 0.000 0.524 20 C N 2.158 121.521 119.300 0.105 0.000 2.500 20 C HA 0.302 4.760 4.460 -0.004 0.000 0.367 20 C C 0.768 175.785 174.990 0.045 0.000 1.283 20 C CA -0.705 58.354 59.018 0.069 0.000 2.456 20 C CB 0.059 27.828 27.740 0.048 0.000 2.457 20 C HN 0.607 nan 8.230 nan 0.000 0.632 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 21 N CA 0.000 53.065 53.050 0.025 0.000 0.885 21 N CB 0.000 38.505 38.487 0.030 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667