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 3aiy_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 4.002 3.960 0.070 0.000 0.244 1 G C 0.000 174.954 174.900 0.091 0.000 0.946 1 G CA 0.000 45.152 45.100 0.086 0.000 0.502 2 I N -0.450 120.095 120.570 -0.042 0.000 4.228 2 I HA 0.376 4.371 4.170 -0.293 0.000 0.298 2 I C -0.379 175.619 176.117 -0.198 0.000 1.206 2 I CA 0.401 61.534 61.300 -0.277 0.000 1.322 2 I CB 1.229 38.882 38.000 -0.579 0.000 1.411 2 I HN -0.191 7.997 8.210 -0.036 0.000 0.454 3 V N 2.569 122.408 119.914 -0.125 0.000 2.237 3 V HA -0.265 3.791 4.120 -0.105 0.000 0.245 3 V C 1.824 177.884 176.094 -0.057 0.000 1.046 3 V CA 3.134 65.381 62.300 -0.088 0.000 1.007 3 V CB -0.952 30.835 31.823 -0.059 0.000 0.638 3 V HN -0.259 7.871 8.190 -0.101 0.000 0.445 4 E N -1.468 118.711 120.200 -0.034 0.000 2.333 4 E HA -0.270 4.070 4.350 -0.016 0.000 0.198 4 E C 1.950 178.544 176.600 -0.010 0.000 1.007 4 E CA 2.509 58.900 56.400 -0.016 0.000 0.845 4 E CB -0.233 29.465 29.700 -0.004 0.000 0.766 4 E HN 0.156 8.497 8.360 -0.031 0.000 0.507 5 Q N -2.713 117.078 119.800 -0.016 0.000 2.259 5 Q HA -0.110 4.242 4.340 0.019 0.000 0.201 5 Q C 1.750 177.745 176.000 -0.009 0.000 0.938 5 Q CA 2.786 58.592 55.803 0.006 0.000 0.872 5 Q CB 0.314 29.077 28.738 0.041 0.000 0.971 5 Q HN -0.139 7.942 8.270 -0.034 0.169 0.494 6 c N -2.771 115.800 118.600 -0.048 0.000 2.735 6 c HA 0.174 4.733 4.570 -0.018 0.000 0.271 6 c C 0.678 174.745 174.090 -0.037 0.000 1.281 6 c CA 0.278 56.579 56.329 -0.046 0.000 1.719 6 c CB -0.721 41.732 42.510 -0.095 0.000 2.024 6 c HN 0.235 8.313 8.230 -0.080 0.105 0.566 7 C N 0.812 120.088 119.300 -0.039 0.000 2.525 7 C HA 0.150 4.594 4.460 -0.027 0.000 0.313 7 C C 0.031 175.012 174.990 -0.016 0.000 1.311 7 C CA 0.808 59.809 59.018 -0.029 0.000 1.725 7 C CB -2.366 25.354 27.740 -0.033 0.000 1.926 7 C HN 0.634 8.736 8.230 -0.045 0.101 0.595 8 T N -1.323 113.225 114.554 -0.011 0.000 3.056 8 T HA 0.089 4.437 4.350 -0.005 0.000 0.243 8 T C 0.418 175.118 174.700 -0.000 0.000 0.995 8 T CA 0.902 63.000 62.100 -0.004 0.000 1.091 8 T CB 1.255 70.123 68.868 0.001 0.000 0.990 8 T HN -0.157 7.978 8.240 -0.011 0.099 0.464 9 S N -0.243 115.459 115.700 0.002 0.000 3.078 9 S HA 0.114 4.587 4.470 0.004 0.000 0.248 9 S C -0.789 173.817 174.600 0.009 0.000 0.857 9 S CA 0.138 58.342 58.200 0.006 0.000 1.139 9 S CB 1.258 64.465 63.200 0.011 0.000 1.186 9 S HN -0.207 8.104 8.310 0.002 0.000 0.567 10 I N -0.711 119.860 120.570 0.003 0.000 8.900 10 I HA -0.548 3.755 4.170 -0.006 -0.136 0.126 10 I C 0.213 176.341 176.117 0.018 0.000 1.856 10 I CA 1.217 62.519 61.300 0.004 0.000 2.051 10 I CB -0.724 37.280 38.000 0.007 0.000 3.903 10 I HN -0.589 7.619 8.210 -0.003 0.000 0.173 11 c N 6.940 125.552 118.600 0.020 0.000 2.470 11 c HA 0.059 4.664 4.570 0.059 0.000 0.350 11 c C 0.334 174.464 174.090 0.066 0.000 1.341 11 c CA -0.638 55.723 56.329 0.052 0.000 2.440 11 c CB 0.905 43.454 42.510 0.065 0.000 2.295 11 c HN 0.356 8.588 8.230 0.004 0.000 0.645 12 S N 0.799 116.559 115.700 0.100 0.000 2.672 12 S HA 0.223 4.751 4.470 0.096 0.000 0.276 12 S C 0.996 175.663 174.600 0.111 0.000 1.207 12 S CA -1.149 57.125 58.200 0.123 0.000 1.002 12 S CB 1.377 64.685 63.200 0.180 0.000 0.998 12 S HN -0.117 8.495 8.310 0.116 -0.233 0.542 13 L N 4.103 125.364 121.223 0.063 0.000 2.043 13 L HA -0.304 4.000 4.340 -0.059 0.000 0.212 13 L C 1.349 178.139 176.870 -0.133 0.000 1.075 13 L CA 3.713 58.498 54.840 -0.092 0.000 0.752 13 L CB -0.058 41.850 42.059 -0.251 0.000 0.891 13 L HN 0.542 8.827 8.230 0.091 0.000 0.432 14 Y N -3.296 117.024 120.300 0.034 0.000 2.242 14 Y HA -0.300 4.265 4.550 0.024 0.000 0.291 14 Y C 2.641 178.567 175.900 0.042 0.000 1.137 14 Y CA 3.087 61.204 58.100 0.029 0.000 1.181 14 Y CB -1.135 37.335 38.460 0.016 0.000 0.989 14 Y HN -0.147 8.310 8.280 0.302 0.004 0.527 15 Q N -1.131 118.809 119.800 0.233 0.000 2.170 15 Q HA -0.290 4.240 4.340 0.153 -0.098 0.203 15 Q C 2.364 178.530 176.000 0.275 0.000 0.976 15 Q CA 3.174 59.100 55.803 0.205 0.000 0.858 15 Q CB -0.300 28.562 28.738 0.206 0.000 0.907 15 Q HN 0.025 8.345 8.270 0.253 0.102 0.433 16 L N -2.251 119.110 121.223 0.229 0.000 2.141 16 L HA -0.299 4.320 4.340 0.465 0.000 0.209 16 L C 2.488 179.506 176.870 0.247 0.000 1.094 16 L CA 2.611 57.620 54.840 0.282 0.000 0.763 16 L CB -0.337 41.786 42.059 0.108 0.000 0.908 16 L HN -0.257 8.053 8.230 0.154 0.013 0.437 17 E N -0.307 119.959 120.200 0.109 0.000 2.118 17 E HA -0.377 4.001 4.350 0.046 0.000 0.195 17 E C 2.498 179.107 176.600 0.014 0.000 0.992 17 E CA 3.308 59.738 56.400 0.050 0.000 0.804 17 E CB -0.564 29.148 29.700 0.019 0.000 0.741 17 E HN -0.439 7.865 8.360 0.083 0.106 0.458 18 N N -1.473 117.191 118.700 -0.061 0.000 2.192 18 N HA -0.265 4.368 4.740 -0.178 0.000 0.188 18 N C 1.154 176.438 175.510 -0.376 0.000 1.013 18 N CA 2.518 55.399 53.050 -0.281 0.000 0.863 18 N CB -0.289 37.899 38.487 -0.498 0.000 0.990 18 N HN -0.467 7.896 8.380 -0.003 0.015 0.430 19 Y N -5.398 114.908 120.300 0.011 0.000 2.523 19 Y HA -0.049 4.505 4.550 0.007 0.000 0.279 19 Y C 0.113 176.015 175.900 0.002 0.000 1.139 19 Y CA -0.052 58.051 58.100 0.006 0.000 1.296 19 Y CB -0.232 38.231 38.460 0.005 0.000 1.045 19 Y HN -0.742 7.456 8.280 0.087 0.134 0.538 20 C N 0.893 120.267 119.300 0.125 0.000 2.741 20 C HA -0.162 4.346 4.460 0.080 0.000 0.403 20 C C 0.564 175.581 174.990 0.045 0.000 1.282 20 C CA 0.900 59.961 59.018 0.072 0.000 2.053 20 C CB 0.254 28.018 27.740 0.040 0.000 2.731 20 C HN -0.291 7.812 8.230 0.108 0.192 0.680 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.064 53.050 0.024 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 8.401 8.380 0.034 0.000 0.667