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 1dum_1_B DATA FIRST_RESID 1 DATA SEQUENCE GIGKYLHSAK KFGKAWVGEI MNS 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 4.003 3.960 0.072 0.000 0.244 1 G C 0.000 174.964 174.900 0.107 0.000 0.946 1 G CA 0.000 45.147 45.100 0.079 0.000 0.502 2 I N -0.539 120.130 120.570 0.166 0.000 7.863 2 I HA -0.207 4.189 4.170 0.376 0.000 0.126 2 I C -0.983 175.216 176.117 0.137 0.000 1.842 2 I CA 0.204 61.626 61.300 0.204 0.000 2.048 2 I CB 0.254 38.339 38.000 0.142 0.000 3.719 2 I HN -0.029 8.305 8.210 0.206 0.000 0.172 3 G N 2.771 111.602 108.800 0.051 0.000 5.070 3 G HA2 0.040 4.243 3.960 0.405 0.000 0.249 3 G HA3 0.040 4.078 3.960 0.130 0.000 0.249 3 G C -0.638 174.281 174.900 0.032 0.000 0.931 3 G CA 0.608 45.801 45.100 0.156 0.000 0.753 3 G HN 0.332 8.592 8.290 -0.050 0.000 0.320 4 K N -2.116 118.088 120.400 -0.325 0.000 2.864 4 K HA 0.237 4.423 4.320 -0.224 0.000 0.192 4 K C -0.993 175.291 176.600 -0.527 0.000 1.576 4 K CA 0.091 56.107 56.287 -0.452 0.000 1.283 4 K CB -0.012 32.116 32.500 -0.620 0.000 1.778 4 K HN -0.430 7.582 8.250 -0.397 0.000 0.611 5 Y N 0.862 121.068 120.300 -0.156 0.000 2.497 5 Y HA -0.163 4.320 4.550 -0.111 0.000 0.292 5 Y C 1.410 177.166 175.900 -0.241 0.000 1.137 5 Y CA 2.134 60.143 58.100 -0.151 0.000 1.285 5 Y CB -0.830 37.568 38.460 -0.103 0.000 0.991 5 Y HN -0.038 7.582 8.280 -1.100 0.000 0.556 6 L N -3.119 117.878 121.223 -0.376 0.000 2.701 6 L HA 0.091 4.288 4.340 -0.238 0.000 0.238 6 L C 0.117 176.602 176.870 -0.641 0.000 1.106 6 L CA 1.600 56.126 54.840 -0.522 0.000 0.898 6 L CB -0.609 41.075 42.059 -0.626 0.000 1.188 6 L HN -0.095 7.770 8.230 -0.522 0.051 0.508 7 H N -5.486 113.525 119.070 -0.099 0.000 3.440 7 H HA 0.304 4.796 4.556 -0.107 0.000 0.259 7 H C 0.535 175.729 175.328 -0.224 0.000 1.120 7 H CA -0.229 55.742 56.048 -0.128 0.000 1.191 7 H CB 1.779 31.482 29.762 -0.098 0.000 1.537 7 H HN -0.907 6.876 8.280 -0.626 0.121 0.547 8 S N -0.575 114.975 115.700 -0.251 0.000 2.727 8 S HA 0.122 4.220 4.470 -0.620 0.000 0.249 8 S C 0.079 174.302 174.600 -0.629 0.000 1.079 8 S CA 0.536 58.452 58.200 -0.473 0.000 0.912 8 S CB 2.510 65.553 63.200 -0.263 0.000 0.861 8 S HN 0.128 8.156 8.310 -0.274 0.117 0.484 9 A N 1.856 124.498 122.820 -0.297 0.000 1.835 9 A HA -0.098 4.213 4.320 -0.015 0.000 0.213 9 A C 0.714 178.262 177.584 -0.061 0.000 1.210 9 A CA 3.539 55.521 52.037 -0.092 0.000 0.605 9 A CB -0.369 18.668 19.000 0.062 0.000 0.860 9 A HN 0.819 8.708 8.150 -0.258 0.107 0.447 10 K N -1.076 119.286 120.400 -0.065 0.000 2.052 10 K HA -0.479 3.865 4.320 0.040 0.000 0.215 10 K C 2.165 178.742 176.600 -0.037 0.000 1.053 10 K CA 3.404 59.678 56.287 -0.022 0.000 0.934 10 K CB -1.243 31.231 32.500 -0.044 0.000 0.717 10 K HN -0.576 7.624 8.250 -0.085 0.000 0.450 11 K N -0.491 119.809 120.400 -0.167 0.000 1.987 11 K HA -0.299 3.997 4.320 -0.039 0.000 0.216 11 K C 2.959 179.602 176.600 0.072 0.000 1.051 11 K CA 2.863 59.067 56.287 -0.139 0.000 0.942 11 K CB -0.260 32.027 32.500 -0.356 0.000 0.722 11 K HN -0.390 7.718 8.250 -0.245 -0.005 0.444 12 F N -1.488 118.546 119.950 0.139 0.000 2.216 12 F HA -0.124 4.504 4.527 0.167 0.000 0.300 12 F C 2.722 178.735 175.800 0.356 0.000 1.085 12 F CA -0.083 58.056 58.000 0.232 0.000 1.326 12 F CB -1.298 37.858 39.000 0.260 0.000 1.027 12 F HN -0.725 7.090 8.300 -0.809 0.000 0.497 13 G N -1.142 107.965 108.800 0.511 0.000 2.545 13 G HA2 -0.402 4.103 3.960 0.907 0.000 0.222 13 G HA3 -0.402 3.737 3.960 0.298 0.000 0.222 13 G C 0.917 175.812 174.900 -0.008 0.000 1.126 13 G CA 2.222 47.581 45.100 0.431 0.000 0.754 13 G HN 0.987 9.258 8.290 0.326 0.214 0.583 14 K N -1.708 118.700 120.400 0.013 0.000 2.356 14 K HA 0.093 4.321 4.320 -0.153 0.000 0.195 14 K C 0.490 177.026 176.600 -0.107 0.000 1.037 14 K CA 1.182 57.419 56.287 -0.083 0.000 1.014 14 K CB 0.449 32.936 32.500 -0.021 0.000 0.815 14 K HN -0.544 7.653 8.250 0.096 0.111 0.507 15 A N -0.583 122.237 122.820 0.000 0.000 1.944 15 A HA 0.249 4.552 4.320 -0.029 0.000 0.207 15 A C 1.093 178.676 177.584 -0.002 0.000 1.265 15 A CA 1.589 53.641 52.037 0.026 0.000 0.712 15 A CB 0.147 19.240 19.000 0.156 0.000 0.915 15 A HN 0.137 8.173 8.150 0.124 0.189 0.470 16 W N -0.998 120.364 121.300 0.103 0.000 2.321 16 W HA -0.426 4.235 4.660 0.001 0.000 0.306 16 W C 1.026 177.569 176.519 0.039 0.000 1.217 16 W CA 2.548 59.924 57.345 0.051 0.000 1.257 16 W CB -0.377 29.138 29.460 0.091 0.000 1.145 16 W HN 0.444 8.685 8.180 0.361 0.156 0.509 17 V N 1.169 120.092 119.914 -1.651 0.000 2.255 17 V HA -0.546 2.132 4.120 -2.403 0.000 0.247 17 V C 2.548 178.297 176.094 -0.576 0.000 1.051 17 V CA 3.529 64.789 62.300 -1.732 0.000 1.018 17 V CB -0.216 30.704 31.823 -1.505 0.000 0.641 17 V HN -0.559 6.459 8.190 -1.950 0.002 0.445 18 G N -3.412 105.159 108.800 -0.381 0.000 2.516 18 G HA2 -0.313 3.546 3.960 -0.168 0.000 0.221 18 G HA3 -0.313 3.564 3.960 -0.138 0.000 0.221 18 G C 0.106 174.951 174.900 -0.092 0.000 1.107 18 G CA 1.753 46.745 45.100 -0.179 0.000 0.747 18 G HN 0.235 8.268 8.290 -0.428 0.000 0.567 19 E N 0.716 120.885 120.200 -0.053 0.000 2.035 19 E HA -0.073 4.287 4.350 0.017 0.000 0.191 19 E C 2.125 178.771 176.600 0.077 0.000 0.966 19 E CA 1.780 58.202 56.400 0.038 0.000 0.823 19 E CB 0.485 30.245 29.700 0.102 0.000 0.791 19 E HN -0.543 7.553 8.360 -0.096 0.206 0.459 20 I N 0.482 121.163 120.570 0.186 0.000 2.233 20 I HA -0.199 4.233 4.170 0.163 -0.164 0.243 20 I C 2.479 178.676 176.117 0.133 0.000 1.093 20 I CA 3.423 64.863 61.300 0.233 0.000 1.380 20 I CB 0.529 38.839 38.000 0.515 0.000 1.067 20 I HN 0.575 8.960 8.210 0.293 0.000 0.413 21 M N -1.035 118.585 119.600 0.034 0.000 2.346 21 M HA -0.337 4.161 4.480 0.029 0.000 0.263 21 M C 1.343 177.623 176.300 -0.032 0.000 1.064 21 M CA 2.961 58.236 55.300 -0.042 0.000 1.083 21 M CB -0.029 32.441 32.600 -0.216 0.000 1.399 21 M HN -0.079 8.080 8.290 -0.060 0.095 0.435 22 N N -3.166 115.515 118.700 -0.032 0.000 2.454 22 N HA 0.063 4.789 4.740 -0.024 0.000 0.177 22 N C -0.425 175.086 175.510 0.002 0.000 1.049 22 N CA 0.731 53.768 53.050 -0.022 0.000 0.887 22 N CB 2.072 40.539 38.487 -0.034 0.000 1.095 22 N HN -0.533 7.682 8.380 -0.033 0.146 0.446 23 S N 0.000 115.711 115.700 0.019 0.000 2.498 23 S HA 0.000 4.481 4.470 0.018 0.000 0.327 23 S CA 0.000 58.215 58.200 0.025 0.000 1.107 23 S CB 0.000 63.214 63.200 0.023 0.000 0.593 23 S HN 0.000 8.129 8.310 0.026 0.197 0.517