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_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.539 4.527 0.020 0.000 0.279 1 F C 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.009 39.000 0.015 0.000 1.145 2 V N 0.810 120.891 119.914 0.277 0.000 2.843 2 V HA 0.012 4.232 4.120 0.167 0.000 0.305 2 V C -0.567 175.609 176.094 0.136 0.000 1.065 2 V CA 0.484 62.886 62.300 0.171 0.000 1.116 2 V CB 0.188 32.090 31.823 0.132 0.000 0.968 2 V HN -0.073 8.310 8.190 0.321 0.000 0.487 3 N N 3.016 121.795 118.700 0.133 0.000 2.476 3 N HA -0.145 4.660 4.740 0.109 0.000 0.324 3 N C 0.919 176.497 175.510 0.112 0.000 1.114 3 N CA 1.372 54.487 53.050 0.108 0.000 1.978 3 N CB 0.179 38.711 38.487 0.076 0.000 2.208 3 N HN -0.156 8.316 8.380 0.154 0.000 1.160 4 Q N 0.745 120.619 119.800 0.124 0.000 2.163 4 Q HA -0.177 4.222 4.340 0.099 0.000 0.198 4 Q C 0.932 177.018 176.000 0.144 0.000 0.954 4 Q CA 3.282 59.157 55.803 0.121 0.000 0.851 4 Q CB 0.231 29.038 28.738 0.114 0.000 0.928 4 Q HN 0.227 8.574 8.270 0.129 0.000 0.459 5 H N -0.917 118.202 119.070 0.081 0.000 2.423 5 H HA -0.221 4.387 4.556 0.087 0.000 0.297 5 H C 0.898 176.264 175.328 0.064 0.000 1.075 5 H CA 3.101 59.194 56.048 0.076 0.000 1.342 5 H CB -0.260 29.540 29.762 0.063 0.000 1.395 5 H HN 0.258 8.694 8.280 0.261 0.000 0.530 6 L N -3.955 117.349 121.223 0.134 0.000 2.354 6 L HA 0.067 4.415 4.340 0.013 0.000 0.212 6 L C 1.103 178.040 176.870 0.112 0.000 1.091 6 L CA 0.785 55.680 54.840 0.091 0.000 0.828 6 L CB 0.045 42.195 42.059 0.152 0.000 0.973 6 L HN -0.591 7.728 8.230 0.183 0.021 0.461 7 C N -0.250 119.115 119.300 0.108 0.000 2.446 7 C HA -0.199 4.351 4.460 0.150 0.000 0.279 7 C C 1.825 176.849 174.990 0.058 0.000 1.366 7 C CA 2.085 61.165 59.018 0.104 0.000 1.763 7 C CB -1.422 26.366 27.740 0.080 0.000 1.929 7 C HN -0.090 8.016 8.230 0.107 0.188 0.509 8 G N -2.556 106.257 108.800 0.021 0.000 2.880 8 G HA2 -0.005 3.942 3.960 -0.020 0.000 0.209 8 G HA3 -0.005 3.997 3.960 0.070 0.000 0.209 8 G C 0.257 175.060 174.900 -0.162 0.000 1.157 8 G CA 1.081 46.168 45.100 -0.022 0.000 0.779 8 G HN -0.145 8.135 8.290 0.024 0.025 0.539 9 S N -0.696 114.913 115.700 -0.152 0.000 2.503 9 S HA -0.008 4.335 4.470 -0.212 0.000 0.215 9 S C 1.339 175.800 174.600 -0.233 0.000 1.003 9 S CA 0.900 58.969 58.200 -0.218 0.000 0.910 9 S CB 0.200 63.246 63.200 -0.255 0.000 0.790 9 S HN -0.874 7.199 8.310 -0.102 0.175 0.514 10 H N 1.563 120.581 119.070 -0.086 0.000 2.544 10 H HA 0.065 4.584 4.556 -0.061 0.000 0.269 10 H C 1.541 176.804 175.328 -0.109 0.000 0.970 10 H CA 2.372 58.375 56.048 -0.075 0.000 1.219 10 H CB 0.532 30.262 29.762 -0.054 0.000 1.421 10 H HN -0.601 7.649 8.280 0.005 0.033 0.555 11 L N -2.969 118.229 121.223 -0.042 0.000 2.354 11 L HA -0.024 4.256 4.340 -0.099 0.000 0.212 11 L C 0.858 177.608 176.870 -0.199 0.000 1.091 11 L CA 1.248 56.015 54.840 -0.121 0.000 0.828 11 L CB 0.150 42.129 42.059 -0.133 0.000 0.973 11 L HN -0.691 7.460 8.230 -0.065 0.040 0.461 12 V N -2.912 116.880 119.914 -0.203 0.000 2.343 12 V HA -0.338 3.696 4.120 -0.143 0.000 0.247 12 V C 1.566 177.627 176.094 -0.055 0.000 1.051 12 V CA 2.760 64.984 62.300 -0.125 0.000 1.036 12 V CB 0.144 31.921 31.823 -0.077 0.000 0.654 12 V HN -0.595 7.471 8.190 -0.206 0.000 0.451 13 E N -0.789 119.381 120.200 -0.051 0.000 2.110 13 E HA -0.291 4.211 4.350 0.252 0.000 0.193 13 E C 1.414 177.763 176.600 -0.418 0.000 0.988 13 E CA 3.041 59.406 56.400 -0.059 0.000 0.804 13 E CB -0.369 29.328 29.700 -0.005 0.000 0.745 13 E HN -0.494 7.826 8.360 -0.067 0.000 0.458 14 A N -3.101 119.530 122.820 -0.314 0.000 2.337 14 A HA 0.013 4.098 4.320 -0.392 0.000 0.227 14 A C -0.221 177.103 177.584 -0.433 0.000 1.259 14 A CA 0.816 52.644 52.037 -0.348 0.000 0.870 14 A CB -0.584 18.294 19.000 -0.204 0.000 0.927 14 A HN -0.285 7.642 8.150 -0.209 0.098 0.497 15 L N -1.284 119.599 121.223 -0.568 0.000 2.379 15 L HA -0.103 3.913 4.340 -0.540 0.000 0.190 15 L C 0.728 177.056 176.870 -0.903 0.000 1.111 15 L CA 1.844 56.251 54.840 -0.722 0.000 0.820 15 L CB 1.069 42.602 42.059 -0.877 0.000 1.046 15 L HN -0.489 7.190 8.230 -0.556 0.217 0.485 16 Y N -2.707 117.059 120.300 -0.890 0.000 2.333 16 Y HA -0.292 3.895 4.550 -0.605 0.000 0.290 16 Y C 1.527 177.285 175.900 -0.237 0.000 1.144 16 Y CA 1.780 59.569 58.100 -0.518 0.000 1.228 16 Y CB -0.940 37.453 38.460 -0.111 0.000 0.985 16 Y HN -0.616 7.208 8.280 -0.759 0.000 0.542 17 L N -1.300 119.257 121.223 -1.111 0.000 2.156 17 L HA -0.192 3.962 4.340 -0.309 0.000 0.208 17 L C 1.343 178.029 176.870 -0.307 0.000 1.095 17 L CA 2.412 56.880 54.840 -0.621 0.000 0.770 17 L CB -0.548 41.088 42.059 -0.704 0.000 0.914 17 L HN -0.470 6.777 8.230 -1.589 0.029 0.439 18 V N -0.798 118.916 119.914 -0.333 0.000 2.270 18 V HA -0.438 3.582 4.120 -0.168 0.000 0.245 18 V C 1.844 177.860 176.094 -0.130 0.000 1.043 18 V CA 3.319 65.496 62.300 -0.205 0.000 1.014 18 V CB -0.274 31.420 31.823 -0.215 0.000 0.645 18 V HN -0.674 7.125 8.190 -0.456 0.117 0.447 19 C N -2.640 116.583 119.300 -0.128 0.000 2.413 19 C HA -0.249 4.196 4.460 -0.025 0.000 0.277 19 C C 1.415 176.403 174.990 -0.002 0.000 1.228 19 C CA 2.095 61.091 59.018 -0.036 0.000 1.731 19 C CB -1.101 26.646 27.740 0.012 0.000 2.042 19 C HN -0.506 7.600 8.230 -0.207 0.000 0.468 20 G N -0.798 108.010 108.800 0.014 0.000 2.936 20 G HA2 -0.336 3.650 3.960 0.043 0.000 0.237 20 G HA3 -0.336 3.638 3.960 0.024 0.000 0.237 20 G C -0.628 174.320 174.900 0.080 0.000 1.403 20 G CA 0.399 45.524 45.100 0.042 0.000 1.011 20 G HN -0.233 8.060 8.290 0.004 0.000 0.568 21 E N 2.836 123.073 120.200 0.062 0.000 2.347 21 E HA -0.100 4.291 4.350 0.069 0.000 0.196 21 E C 0.753 177.401 176.600 0.080 0.000 1.008 21 E CA 0.589 57.028 56.400 0.065 0.000 0.852 21 E CB 0.272 30.000 29.700 0.046 0.000 0.783 21 E HN 0.271 8.659 8.360 0.046 0.000 0.505 22 R N -1.144 119.409 120.500 0.088 0.000 2.583 22 R HA 0.046 4.444 4.340 0.097 0.000 0.268 22 R C 0.056 176.460 176.300 0.173 0.000 1.101 22 R CA -0.234 55.932 56.100 0.110 0.000 1.180 22 R CB 1.087 31.446 30.300 0.098 0.000 1.128 22 R HN -0.426 7.839 8.270 0.075 0.049 0.568 23 G N -1.582 107.344 108.800 0.210 0.000 2.990 23 G HA2 0.346 4.568 3.960 0.437 0.000 0.208 23 G HA3 0.346 4.452 3.960 0.244 0.000 0.208 23 G C -1.833 173.370 174.900 0.505 0.000 1.334 23 G CA -0.643 44.664 45.100 0.345 0.000 1.024 23 G HN -0.130 8.262 8.290 0.171 0.000 0.574 24 F N -2.895 117.129 119.950 0.122 0.000 2.926 24 F HA 0.224 4.883 4.527 0.220 0.000 0.321 24 F C -2.090 173.834 175.800 0.208 0.000 1.168 24 F CA -0.661 57.425 58.000 0.143 0.000 0.890 24 F CB 0.948 39.958 39.000 0.017 0.000 1.357 24 F HN -0.132 8.290 8.300 0.203 0.000 0.468 25 F N -0.913 118.993 119.950 -0.074 0.000 2.561 25 F HA 0.355 4.673 4.527 -0.348 0.000 0.321 25 F C -1.871 173.955 175.800 0.043 0.000 1.065 25 F CA -1.478 56.424 58.000 -0.163 0.000 0.934 25 F CB 2.055 41.034 39.000 -0.035 0.000 1.215 25 F HN -0.316 7.985 8.300 0.003 0.000 0.471 26 Y N 3.132 123.355 120.300 -0.128 0.000 2.333 26 Y HA 0.226 4.679 4.550 -0.162 0.000 0.324 26 Y C -1.553 174.378 175.900 0.053 0.000 1.033 26 Y CA -0.266 57.787 58.100 -0.079 0.000 1.224 26 Y CB 0.915 39.348 38.460 -0.044 0.000 1.120 26 Y HN 0.259 8.605 8.280 0.110 0.000 0.457 27 T N 9.172 123.544 114.554 -0.304 0.000 3.008 27 T HA 0.277 4.384 4.350 -0.405 0.000 0.328 27 T C -2.431 172.077 174.700 -0.320 0.000 1.020 27 T CA -2.257 59.663 62.100 -0.299 0.000 1.043 27 T CB 0.481 69.343 68.868 -0.011 0.000 1.010 27 T HN -0.022 8.152 8.240 -0.109 0.000 0.466 28 P HA 0.203 4.528 4.420 -0.158 0.000 0.273 28 P C -1.210 176.028 177.300 -0.104 0.000 1.428 28 P CA -0.402 62.555 63.100 -0.239 0.000 0.995 28 P CB -0.046 31.518 31.700 -0.227 0.000 1.286 29 K N 3.497 123.866 120.400 -0.050 0.000 2.587 29 K HA 0.215 4.524 4.320 -0.017 0.000 0.276 29 K C -1.264 175.336 176.600 0.000 0.000 0.956 29 K CA -0.274 55.999 56.287 -0.022 0.000 0.857 29 K CB 2.028 34.512 32.500 -0.027 0.000 1.431 29 K HN 0.132 8.360 8.250 -0.036 0.000 0.420 30 T N 0.000 114.556 114.554 0.004 0.000 3.816 30 T HA 0.000 4.360 4.350 0.017 0.000 0.228 30 T CA 0.000 62.106 62.100 0.011 0.000 1.349 30 T CB 0.000 68.874 68.868 0.011 0.000 0.612 30 T HN 0.000 8.241 8.240 0.001 0.000 0.658