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 1aiy_1_G 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 3.881 3.960 -0.132 0.000 0.244 1 G C 0.000 174.811 174.900 -0.148 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 2 I N -0.123 120.274 120.570 -0.289 0.000 3.059 2 I HA -0.098 3.959 4.170 -0.189 0.000 0.270 2 I C -0.699 175.344 176.117 -0.124 0.000 1.238 2 I CA 1.391 62.536 61.300 -0.258 0.000 1.478 2 I CB 0.344 38.109 38.000 -0.392 0.000 1.097 2 I HN -0.147 7.858 8.210 -0.341 0.000 0.455 3 V N -1.536 118.316 119.914 -0.104 0.000 3.416 3 V HA -0.129 3.957 4.120 -0.057 0.000 0.334 3 V C -0.479 175.592 176.094 -0.040 0.000 1.271 3 V CA 0.411 62.674 62.300 -0.062 0.000 1.274 3 V CB -1.891 29.898 31.823 -0.057 0.000 1.153 3 V HN -0.374 7.699 8.190 -0.121 0.044 0.433 4 E N -0.648 119.532 120.200 -0.033 0.000 2.321 4 E HA -0.020 4.323 4.350 -0.013 0.000 0.256 4 E C 0.248 176.847 176.600 -0.001 0.000 1.101 4 E CA 0.990 57.381 56.400 -0.014 0.000 1.790 4 E CB 0.895 30.588 29.700 -0.012 0.000 3.331 4 E HN -0.459 7.761 8.360 -0.042 0.115 1.027 5 Q N 0.231 120.035 119.800 0.007 0.000 2.291 5 Q HA -0.204 4.153 4.340 0.030 0.000 0.205 5 Q C 0.310 176.332 176.000 0.036 0.000 0.970 5 Q CA 3.047 58.870 55.803 0.033 0.000 0.876 5 Q CB 0.267 29.046 28.738 0.068 0.000 0.935 5 Q HN -0.212 8.056 8.270 -0.004 0.000 0.455 6 c N -3.926 114.687 118.600 0.021 0.000 3.364 6 c HA 0.281 5.064 4.570 0.030 -0.195 0.340 6 c C 0.873 174.965 174.090 0.004 0.000 1.336 6 c CA -0.125 56.217 56.329 0.022 0.000 1.778 6 c CB -0.995 41.534 42.510 0.033 0.000 2.398 6 c HN -0.327 7.869 8.230 0.001 0.035 0.667 7 C N 0.157 119.453 119.300 -0.007 0.000 2.481 7 C HA -0.022 4.431 4.460 -0.010 0.000 0.275 7 C C 1.249 176.236 174.990 -0.005 0.000 1.419 7 C CA 2.061 61.072 59.018 -0.010 0.000 1.773 7 C CB -1.047 26.682 27.740 -0.017 0.000 1.862 7 C HN 0.354 8.562 8.230 -0.011 0.015 0.530 8 T N -2.227 112.326 114.554 -0.001 0.000 3.054 8 T HA -0.020 4.329 4.350 -0.001 0.000 0.255 8 T C -1.037 173.665 174.700 0.004 0.000 1.035 8 T CA 0.616 62.717 62.100 0.001 0.000 0.941 8 T CB 0.498 69.367 68.868 0.002 0.000 1.026 8 T HN -0.350 7.851 8.240 0.001 0.040 0.533 9 S N -0.035 115.668 115.700 0.006 0.000 2.586 9 S HA 0.054 4.526 4.470 0.004 0.000 0.296 9 S C -1.465 173.139 174.600 0.008 0.000 1.120 9 S CA -0.594 57.610 58.200 0.007 0.000 0.927 9 S CB 1.909 65.115 63.200 0.010 0.000 1.114 9 S HN -0.811 7.326 8.310 0.006 0.176 0.453 10 I N 3.258 123.830 120.570 0.003 0.000 2.932 10 I HA -0.313 3.858 4.170 0.000 0.000 0.295 10 I C 0.550 176.668 176.117 0.002 0.000 1.227 10 I CA 2.001 63.301 61.300 -0.001 0.000 1.429 10 I CB 0.189 38.184 38.000 -0.008 0.000 1.339 10 I HN 0.350 8.561 8.210 0.001 0.000 0.589 11 c N 5.408 124.009 118.600 0.001 0.000 2.824 11 c HA 0.256 4.830 4.570 0.007 0.000 0.405 11 c C -0.271 173.795 174.090 -0.041 0.000 2.178 11 c CA -1.600 54.730 56.329 0.002 0.000 1.755 11 c CB 2.340 44.873 42.510 0.037 0.000 2.291 11 c HN 0.646 8.876 8.230 0.000 0.000 0.462 12 S N -0.931 114.729 115.700 -0.067 0.000 2.704 12 S HA 0.350 4.702 4.470 -0.196 0.000 0.305 12 S C -0.170 174.281 174.600 -0.248 0.000 1.107 12 S CA -1.032 57.052 58.200 -0.194 0.000 0.993 12 S CB 1.303 64.370 63.200 -0.223 0.000 1.110 12 S HN 0.074 8.555 8.310 -0.032 -0.190 0.534 13 L N 2.057 123.018 121.223 -0.437 0.000 2.201 13 L HA -0.240 4.008 4.340 -0.154 0.000 0.212 13 L C 0.546 177.298 176.870 -0.196 0.000 1.105 13 L CA 2.630 57.287 54.840 -0.305 0.000 0.775 13 L CB -0.008 41.859 42.059 -0.321 0.000 0.913 13 L HN 0.485 8.364 8.230 -0.584 0.000 0.440 14 Y N -2.861 117.425 120.300 -0.023 0.000 2.163 14 Y HA -0.181 4.344 4.550 -0.042 0.000 0.288 14 Y C 2.969 178.822 175.900 -0.079 0.000 1.136 14 Y CA 1.425 59.498 58.100 -0.043 0.000 1.147 14 Y CB -1.560 36.878 38.460 -0.037 0.000 0.987 14 Y HN -0.168 7.459 8.280 -1.048 0.025 0.509 15 Q N -1.535 118.291 119.800 0.042 0.000 2.124 15 Q HA -0.238 4.036 4.340 -0.110 0.000 0.202 15 Q C 2.816 178.711 176.000 -0.176 0.000 0.977 15 Q CA 3.087 58.847 55.803 -0.072 0.000 0.850 15 Q CB -0.539 28.190 28.738 -0.016 0.000 0.901 15 Q HN 0.066 8.352 8.270 0.027 0.000 0.429 16 L N -2.428 118.772 121.223 -0.037 0.000 2.362 16 L HA -0.232 4.267 4.340 0.265 0.000 0.219 16 L C 1.929 178.807 176.870 0.013 0.000 1.134 16 L CA 2.295 57.178 54.840 0.073 0.000 0.807 16 L CB -0.225 41.882 42.059 0.080 0.000 0.927 16 L HN -0.306 7.907 8.230 -0.028 0.000 0.447 17 E N -0.900 119.281 120.200 -0.033 0.000 2.285 17 E HA -0.224 4.138 4.350 0.020 0.000 0.194 17 E C 1.542 178.095 176.600 -0.079 0.000 0.997 17 E CA 2.180 58.572 56.400 -0.012 0.000 0.845 17 E CB -0.250 29.470 29.700 0.033 0.000 0.782 17 E HN -0.520 7.658 8.360 -0.028 0.166 0.491 18 N N 0.078 118.641 118.700 -0.229 0.000 2.459 18 N HA -0.184 4.462 4.740 -0.156 0.000 0.181 18 N C 0.796 176.136 175.510 -0.283 0.000 1.046 18 N CA 2.181 55.052 53.050 -0.298 0.000 0.904 18 N CB -0.132 38.089 38.487 -0.443 0.000 0.964 18 N HN -0.411 7.656 8.380 -0.275 0.149 0.444 19 Y N -3.580 116.731 120.300 0.018 0.000 2.466 19 Y HA 0.039 4.595 4.550 0.011 0.000 0.272 19 Y C 0.339 176.246 175.900 0.011 0.000 1.169 19 Y CA -0.754 57.353 58.100 0.012 0.000 1.285 19 Y CB -0.805 37.661 38.460 0.009 0.000 1.078 19 Y HN -0.763 7.199 8.280 -0.261 0.161 0.523 20 C N 0.809 120.176 119.300 0.111 0.000 2.700 20 C HA -0.080 4.431 4.460 0.085 0.000 0.397 20 C C 0.808 175.835 174.990 0.061 0.000 1.301 20 C CA 0.753 59.816 59.018 0.076 0.000 2.219 20 C CB 0.346 28.112 27.740 0.044 0.000 2.699 20 C HN -0.386 7.686 8.230 0.052 0.189 0.669 21 N N 0.000 118.729 118.700 0.048 0.000 1.763 21 N HA 0.000 4.766 4.740 0.043 0.000 0.220 21 N CA 0.000 53.072 53.050 0.037 0.000 0.885 21 N CB 0.000 38.504 38.487 0.029 0.000 1.341 21 N HN 0.000 8.407 8.380 0.045 0.000 0.667