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 5aiy_1_I 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 3.988 3.960 0.046 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N -0.654 119.831 120.570 -0.142 0.000 4.399 2 I HA 0.373 4.370 4.170 -0.288 0.000 0.301 2 I C -0.197 175.774 176.117 -0.243 0.000 1.198 2 I CA 0.033 61.097 61.300 -0.393 0.000 1.315 2 I CB 1.033 38.443 38.000 -0.983 0.000 1.452 2 I HN -0.390 7.744 8.210 -0.125 0.000 0.457 3 V N 2.613 122.421 119.914 -0.176 0.000 2.229 3 V HA -0.253 3.793 4.120 -0.123 0.000 0.243 3 V C 1.779 177.833 176.094 -0.066 0.000 1.042 3 V CA 3.087 65.320 62.300 -0.112 0.000 1.000 3 V CB -0.973 30.799 31.823 -0.085 0.000 0.637 3 V HN -0.323 7.765 8.190 -0.170 0.000 0.446 4 E N -1.272 118.900 120.200 -0.046 0.000 2.331 4 E HA -0.253 4.085 4.350 -0.020 0.000 0.199 4 E C 1.432 178.026 176.600 -0.011 0.000 1.008 4 E CA 2.667 59.054 56.400 -0.022 0.000 0.843 4 E CB -0.332 29.361 29.700 -0.012 0.000 0.761 4 E HN 0.166 8.496 8.360 -0.050 0.000 0.507 5 Q N -2.813 116.980 119.800 -0.012 0.000 2.204 5 Q HA -0.068 4.287 4.340 0.026 0.000 0.198 5 Q C 1.138 177.148 176.000 0.016 0.000 0.946 5 Q CA 2.517 58.331 55.803 0.019 0.000 0.859 5 Q CB 0.475 29.247 28.738 0.056 0.000 0.946 5 Q HN -0.167 7.915 8.270 -0.035 0.167 0.474 6 c N -2.634 115.959 118.600 -0.011 0.000 2.791 6 c HA 0.254 4.834 4.570 0.017 0.000 0.288 6 c C 1.435 175.517 174.090 -0.013 0.000 1.271 6 c CA 0.185 56.511 56.329 -0.005 0.000 1.726 6 c CB -0.582 41.916 42.510 -0.021 0.000 2.145 6 c HN -0.052 8.064 8.230 -0.043 0.088 0.572 7 C N 0.916 120.201 119.300 -0.024 0.000 2.539 7 C HA -0.188 4.260 4.460 -0.019 0.000 0.271 7 C C 0.309 175.293 174.990 -0.010 0.000 1.412 7 C CA 2.677 61.683 59.018 -0.020 0.000 1.729 7 C CB -1.418 26.306 27.740 -0.027 0.000 1.739 7 C HN 0.750 8.847 8.230 -0.033 0.113 0.570 8 T N -1.145 113.407 114.554 -0.004 0.000 2.866 8 T HA -0.106 4.243 4.350 -0.001 0.000 0.250 8 T C 0.298 175.000 174.700 0.003 0.000 1.033 8 T CA 1.627 63.727 62.100 0.001 0.000 1.145 8 T CB 0.353 69.224 68.868 0.005 0.000 0.866 8 T HN -0.062 8.104 8.240 -0.003 0.073 0.434 9 S N -0.807 114.897 115.700 0.007 0.000 2.924 9 S HA 0.073 4.547 4.470 0.006 0.000 0.244 9 S C -0.981 173.626 174.600 0.012 0.000 0.842 9 S CA -0.179 58.026 58.200 0.009 0.000 1.086 9 S CB 0.810 64.016 63.200 0.011 0.000 1.295 9 S HN -0.345 7.970 8.310 0.009 0.000 0.500 10 I N -1.026 119.550 120.570 0.010 0.000 8.975 10 I HA -0.498 3.758 4.170 0.009 -0.081 0.126 10 I C -1.351 174.782 176.117 0.027 0.000 1.857 10 I CA 1.067 62.376 61.300 0.013 0.000 2.051 10 I CB -0.235 37.771 38.000 0.010 0.000 3.917 10 I HN -0.465 7.748 8.210 0.005 0.000 0.173 11 c N 4.316 122.939 118.600 0.038 0.000 2.328 11 c HA 0.157 4.766 4.570 0.064 0.000 0.378 11 c C 0.092 174.216 174.090 0.057 0.000 1.249 11 c CA -1.069 55.299 56.329 0.064 0.000 2.204 11 c CB 1.215 43.788 42.510 0.105 0.000 2.218 11 c HN 0.080 8.329 8.230 0.032 0.000 0.564 12 S N 0.027 115.772 115.700 0.075 0.000 2.632 12 S HA 0.125 4.622 4.470 0.044 0.000 0.267 12 S C 0.798 175.412 174.600 0.024 0.000 1.276 12 S CA -0.160 58.080 58.200 0.067 0.000 0.998 12 S CB 1.132 64.411 63.200 0.131 0.000 0.953 12 S HN 0.038 8.404 8.310 0.093 0.000 0.547 13 L N 2.341 123.518 121.223 -0.076 0.000 2.042 13 L HA -0.267 3.997 4.340 -0.126 0.000 0.210 13 L C 1.295 178.019 176.870 -0.243 0.000 1.076 13 L CA 3.455 58.164 54.840 -0.218 0.000 0.749 13 L CB -0.149 41.662 42.059 -0.412 0.000 0.893 13 L HN 0.559 8.748 8.230 -0.069 0.000 0.432 14 Y N -2.908 117.398 120.300 0.010 0.000 2.242 14 Y HA -0.340 4.204 4.550 -0.011 0.000 0.291 14 Y C 2.389 178.277 175.900 -0.020 0.000 1.137 14 Y CA 3.053 61.148 58.100 -0.008 0.000 1.181 14 Y CB -1.265 37.187 38.460 -0.014 0.000 0.989 14 Y HN -0.165 8.020 8.280 -0.158 0.000 0.527 15 Q N -1.701 118.193 119.800 0.156 0.000 2.181 15 Q HA -0.295 4.060 4.340 0.025 0.000 0.205 15 Q C 2.296 178.347 176.000 0.086 0.000 0.980 15 Q CA 3.113 58.969 55.803 0.089 0.000 0.862 15 Q CB -0.689 28.131 28.738 0.137 0.000 0.905 15 Q HN 0.131 8.510 8.270 0.182 0.000 0.429 16 L N -3.840 117.464 121.223 0.134 0.000 2.217 16 L HA -0.214 4.429 4.340 0.505 0.000 0.211 16 L C 2.369 179.314 176.870 0.125 0.000 1.107 16 L CA 2.145 57.122 54.840 0.228 0.000 0.783 16 L CB -0.336 41.796 42.059 0.122 0.000 0.919 16 L HN -0.575 7.599 8.230 0.091 0.111 0.442 17 E N -0.222 119.994 120.200 0.027 0.000 2.153 17 E HA -0.315 4.046 4.350 0.019 0.000 0.194 17 E C 2.201 178.756 176.600 -0.074 0.000 0.988 17 E CA 3.221 59.621 56.400 0.001 0.000 0.811 17 E CB -0.563 29.154 29.700 0.028 0.000 0.746 17 E HN -0.357 7.884 8.360 0.027 0.136 0.466 18 N N -1.955 116.611 118.700 -0.224 0.000 2.272 18 N HA -0.238 4.360 4.740 -0.236 0.000 0.185 18 N C 0.717 175.956 175.510 -0.451 0.000 1.014 18 N CA 1.954 54.758 53.050 -0.410 0.000 0.870 18 N CB -0.290 37.796 38.487 -0.669 0.000 0.975 18 N HN -0.561 7.578 8.380 -0.204 0.118 0.433 19 Y N -5.059 115.252 120.300 0.017 0.000 2.493 19 Y HA 0.015 4.571 4.550 0.011 0.000 0.275 19 Y C -0.264 175.641 175.900 0.008 0.000 1.183 19 Y CA -0.786 57.321 58.100 0.011 0.000 1.258 19 Y CB -1.094 37.371 38.460 0.008 0.000 1.108 19 Y HN -0.751 7.220 8.280 -0.282 0.140 0.521 20 C N 1.099 120.453 119.300 0.090 0.000 2.520 20 C HA 0.012 4.520 4.460 0.080 0.000 0.376 20 C C -0.541 174.476 174.990 0.046 0.000 1.268 20 C CA -0.205 58.852 59.018 0.065 0.000 2.414 20 C CB 0.180 27.941 27.740 0.036 0.000 2.521 20 C HN -0.191 7.849 8.230 0.023 0.203 0.618 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.758 4.740 0.031 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667