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 1ai0_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 4.537 4.527 0.017 0.000 0.279 1 F C 0.000 175.815 175.800 0.025 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.010 39.000 0.016 0.000 1.145 2 V N 2.931 122.926 119.914 0.135 0.000 2.999 2 V HA -0.099 4.146 4.120 0.208 0.000 0.307 2 V C -0.611 175.583 176.094 0.166 0.000 1.084 2 V CA 0.777 63.169 62.300 0.153 0.000 1.155 2 V CB 0.761 32.624 31.823 0.066 0.000 0.975 2 V HN -0.398 7.787 8.190 -0.008 0.000 0.490 3 N N 4.030 122.832 118.700 0.170 0.000 2.488 3 N HA -0.117 4.696 4.740 0.123 0.000 0.320 3 N C 1.077 176.669 175.510 0.136 0.000 0.849 3 N CA 1.287 54.419 53.050 0.136 0.000 1.241 3 N CB 0.426 38.983 38.487 0.117 0.000 2.389 3 N HN 0.014 8.509 8.380 0.192 0.000 1.185 4 Q N 1.206 121.097 119.800 0.151 0.000 2.172 4 Q HA -0.147 4.259 4.340 0.111 0.000 0.200 4 Q C 1.852 177.948 176.000 0.159 0.000 0.964 4 Q CA 3.510 59.396 55.803 0.138 0.000 0.855 4 Q CB 0.189 29.006 28.738 0.132 0.000 0.918 4 Q HN 0.369 8.740 8.270 0.168 0.000 0.444 5 H N 0.042 119.165 119.070 0.088 0.000 2.357 5 H HA -0.170 4.429 4.556 0.072 0.000 0.301 5 H C 1.756 177.121 175.328 0.061 0.000 1.082 5 H CA 3.266 59.356 56.048 0.070 0.000 1.342 5 H CB -0.252 29.546 29.762 0.059 0.000 1.389 5 H HN 0.132 8.580 8.280 0.280 0.000 0.511 6 L N -3.008 118.296 121.223 0.136 0.000 2.240 6 L HA -0.084 4.267 4.340 0.018 0.000 0.211 6 L C 1.780 178.724 176.870 0.124 0.000 1.106 6 L CA 1.646 56.541 54.840 0.093 0.000 0.793 6 L CB -0.449 41.697 42.059 0.146 0.000 0.927 6 L HN -0.271 8.081 8.230 0.204 0.000 0.446 7 C N -0.007 119.364 119.300 0.119 0.000 2.450 7 C HA -0.263 4.298 4.460 0.168 0.000 0.279 7 C C 2.142 177.194 174.990 0.102 0.000 1.335 7 C CA 2.804 61.897 59.018 0.125 0.000 1.749 7 C CB -1.525 26.270 27.740 0.092 0.000 1.963 7 C HN -0.014 8.171 8.230 0.115 0.114 0.501 8 G N -1.698 107.131 108.800 0.050 0.000 2.484 8 G HA2 -0.152 3.885 3.960 0.127 0.000 0.218 8 G HA3 -0.152 3.825 3.960 0.028 0.000 0.218 8 G C 0.866 175.699 174.900 -0.112 0.000 1.130 8 G CA 1.742 46.859 45.100 0.029 0.000 0.784 8 G HN 0.017 8.328 8.290 0.035 0.000 0.543 9 S N 0.710 116.330 115.700 -0.134 0.000 2.470 9 S HA -0.129 4.195 4.470 -0.244 0.000 0.225 9 S C 1.148 175.638 174.600 -0.183 0.000 1.006 9 S CA 3.233 61.311 58.200 -0.204 0.000 0.934 9 S CB 0.003 63.064 63.200 -0.232 0.000 0.778 9 S HN -0.671 7.432 8.310 -0.094 0.150 0.517 10 H N 1.379 120.416 119.070 -0.056 0.000 2.535 10 H HA 0.057 4.596 4.556 -0.029 0.000 0.273 10 H C 1.585 176.894 175.328 -0.031 0.000 0.983 10 H CA 3.019 59.048 56.048 -0.032 0.000 1.238 10 H CB 0.554 30.306 29.762 -0.016 0.000 1.412 10 H HN -0.736 7.454 8.280 0.096 0.149 0.562 11 L N -3.171 118.091 121.223 0.065 0.000 2.200 11 L HA -0.114 4.251 4.340 0.042 0.000 0.200 11 L C 1.083 177.938 176.870 -0.024 0.000 1.072 11 L CA 2.121 56.986 54.840 0.042 0.000 0.787 11 L CB 0.251 42.374 42.059 0.106 0.000 0.957 11 L HN -0.891 7.217 8.230 0.044 0.148 0.459 12 V N -5.126 114.729 119.914 -0.099 0.000 2.278 12 V HA -0.535 3.505 4.120 -0.133 0.000 0.251 12 V C 1.786 177.882 176.094 0.004 0.000 1.062 12 V CA 3.193 65.415 62.300 -0.130 0.000 1.038 12 V CB -0.907 30.778 31.823 -0.230 0.000 0.646 12 V HN -0.703 7.401 8.190 -0.144 0.000 0.447 13 E N 0.316 120.533 120.200 0.028 0.000 2.077 13 E HA -0.349 4.278 4.350 0.462 0.000 0.193 13 E C 1.765 178.387 176.600 0.037 0.000 0.989 13 E CA 2.884 59.395 56.400 0.186 0.000 0.800 13 E CB -0.388 29.349 29.700 0.062 0.000 0.746 13 E HN -0.575 7.760 8.360 -0.043 -0.000 0.452 14 A N -3.527 119.260 122.820 -0.055 0.000 2.327 14 A HA -0.021 4.178 4.320 -0.201 0.000 0.228 14 A C -0.585 176.871 177.584 -0.214 0.000 1.275 14 A CA 0.823 52.775 52.037 -0.142 0.000 0.875 14 A CB -0.995 17.967 19.000 -0.064 0.000 0.925 14 A HN -0.548 7.505 8.150 -0.021 0.084 0.493 15 L N -2.218 118.845 121.223 -0.267 0.000 2.541 15 L HA 0.073 4.245 4.340 -0.279 0.000 0.187 15 L C 0.995 177.518 176.870 -0.577 0.000 1.098 15 L CA 1.147 55.764 54.840 -0.371 0.000 0.846 15 L CB 1.269 43.104 42.059 -0.374 0.000 1.151 15 L HN -0.375 7.526 8.230 -0.190 0.215 0.492 16 Y N -2.252 117.566 120.300 -0.803 0.000 2.315 16 Y HA -0.386 3.667 4.550 -0.828 0.000 0.288 16 Y C 1.373 177.127 175.900 -0.244 0.000 1.154 16 Y CA 2.516 60.219 58.100 -0.661 0.000 1.229 16 Y CB -0.981 37.248 38.460 -0.384 0.000 0.980 16 Y HN -0.592 7.445 8.280 -0.404 0.000 0.540 17 L N -1.467 118.963 121.223 -1.322 0.000 2.056 17 L HA -0.328 3.525 4.340 -0.811 0.000 0.207 17 L C 2.051 178.681 176.870 -0.400 0.000 1.078 17 L CA 2.451 56.758 54.840 -0.888 0.000 0.749 17 L CB -0.179 41.402 42.059 -0.797 0.000 0.901 17 L HN -0.580 6.737 8.230 -1.477 0.028 0.433 18 V N -1.482 118.230 119.914 -0.337 0.000 2.282 18 V HA -0.508 3.515 4.120 -0.161 0.000 0.249 18 V C 2.183 178.200 176.094 -0.128 0.000 1.057 18 V CA 2.917 65.103 62.300 -0.191 0.000 1.032 18 V CB -0.770 30.954 31.823 -0.166 0.000 0.645 18 V HN -0.737 7.128 8.190 -0.406 0.081 0.447 19 C N -1.778 117.452 119.300 -0.118 0.000 2.388 19 C HA -0.329 4.127 4.460 -0.005 0.000 0.277 19 C C 0.426 175.409 174.990 -0.012 0.000 1.210 19 C CA 2.595 61.600 59.018 -0.022 0.000 1.743 19 C CB -0.543 27.230 27.740 0.055 0.000 2.047 19 C HN -0.603 7.519 8.230 -0.180 0.000 0.458 20 G N -2.146 106.641 108.800 -0.022 0.000 2.215 20 G HA2 -0.296 3.646 3.960 -0.030 0.000 0.198 20 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.198 20 G C -0.825 174.101 174.900 0.044 0.000 1.047 20 G CA -0.131 44.966 45.100 -0.005 0.000 0.747 20 G HN -0.488 7.774 8.290 -0.047 0.000 0.495 21 E N -3.733 116.520 120.200 0.090 0.000 2.310 21 E HA -0.501 3.940 4.350 0.152 0.000 0.260 21 E C -0.728 175.934 176.600 0.104 0.000 1.101 21 E CA 0.512 56.979 56.400 0.112 0.000 0.751 21 E CB -0.413 29.334 29.700 0.079 0.000 1.285 21 E HN 0.082 8.505 8.360 0.105 0.000 0.400 22 R N -1.319 119.260 120.500 0.131 0.000 2.342 22 R HA 0.246 4.641 4.340 0.092 0.000 0.179 22 R C -0.975 175.416 176.300 0.152 0.000 0.989 22 R CA 0.658 56.829 56.100 0.119 0.000 1.125 22 R CB 1.770 32.133 30.300 0.105 0.000 1.211 22 R HN 0.327 8.695 8.270 0.164 0.000 0.568 23 G N -2.230 106.710 108.800 0.233 0.000 2.312 23 G HA2 -0.099 4.010 3.960 0.249 0.000 0.347 23 G HA3 -0.099 3.955 3.960 0.157 0.000 0.347 23 G C -2.286 172.842 174.900 0.379 0.000 1.564 23 G CA -0.419 44.830 45.100 0.248 0.000 0.981 23 G HN -0.315 8.134 8.290 0.264 0.000 0.678 24 F N -1.146 118.887 119.950 0.139 0.000 2.719 24 F HA 0.333 4.968 4.527 0.179 0.000 0.309 24 F C -2.514 173.394 175.800 0.180 0.000 1.138 24 F CA -1.238 56.835 58.000 0.121 0.000 0.943 24 F CB 1.311 40.321 39.000 0.017 0.000 1.304 24 F HN -0.319 7.906 8.300 -0.126 0.000 0.445 25 F N -0.088 119.899 119.950 0.061 0.000 2.532 25 F HA 0.416 4.800 4.527 -0.237 0.000 0.321 25 F C -1.798 174.118 175.800 0.195 0.000 1.089 25 F CA -1.239 56.741 58.000 -0.033 0.000 0.926 25 F CB 1.558 40.551 39.000 -0.013 0.000 1.168 25 F HN -0.203 7.877 8.300 -0.366 0.000 0.459 26 Y N 4.081 124.426 120.300 0.075 0.000 2.388 26 Y HA 0.192 4.751 4.550 0.014 0.000 0.328 26 Y C -1.106 174.872 175.900 0.129 0.000 0.963 26 Y CA -0.523 57.630 58.100 0.089 0.000 1.240 26 Y CB 0.487 39.032 38.460 0.143 0.000 1.118 26 Y HN 0.304 8.732 8.280 0.246 0.000 0.484 27 T N 9.171 123.642 114.554 -0.138 0.000 3.009 27 T HA 0.296 4.676 4.350 0.049 0.000 0.346 27 T C -2.458 172.142 174.700 -0.167 0.000 1.092 27 T CA -2.175 59.907 62.100 -0.028 0.000 1.080 27 T CB 0.532 69.469 68.868 0.115 0.000 1.037 27 T HN 0.128 8.206 8.240 -0.269 0.000 0.487 28 P HA 0.227 4.526 4.420 -0.202 0.000 0.280 28 P C -1.199 176.085 177.300 -0.028 0.000 1.300 28 P CA -0.505 62.522 63.100 -0.121 0.000 0.785 28 P CB 0.497 32.196 31.700 -0.002 0.000 0.874 29 K N 2.559 122.941 120.400 -0.029 0.000 2.610 29 K HA 0.180 4.504 4.320 0.007 0.000 0.278 29 K C -0.787 175.811 176.600 -0.004 0.000 0.964 29 K CA -0.472 55.814 56.287 -0.002 0.000 0.859 29 K CB 2.115 34.619 32.500 0.006 0.000 1.434 29 K HN 0.305 8.524 8.250 -0.052 0.000 0.410 30 T N 0.000 114.555 114.554 0.002 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 30 T CA 0.000 62.101 62.100 0.001 0.000 1.349 30 T CB 0.000 68.870 68.868 0.003 0.000 0.612 30 T HN 0.000 8.244 8.240 0.006 0.000 0.658