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 2dx3_1_A DATA FIRST_RESID 1 DATA SEQUENCE INYWLAHAKA GYIVHWTA 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 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 N N 1.532 120.226 118.700 -0.010 0.000 4.454 2 N HA -0.005 4.746 4.740 0.019 0.000 0.201 2 N C -2.361 173.101 175.510 -0.080 0.000 1.131 2 N CA -0.427 52.621 53.050 -0.004 0.000 0.964 2 N CB 1.344 39.845 38.487 0.023 0.000 1.579 2 N HN 0.005 8.371 8.380 -0.023 0.000 0.573 3 Y N -0.083 120.041 120.300 -0.292 0.000 2.483 3 Y HA 0.207 4.301 4.550 -0.761 0.000 0.258 3 Y C -0.696 174.862 175.900 -0.570 0.000 1.083 3 Y CA 0.724 58.440 58.100 -0.641 0.000 1.283 3 Y CB 1.916 39.926 38.460 -0.750 0.000 1.178 3 Y HN 0.154 8.434 8.280 -0.001 0.000 0.515 4 W N -1.932 119.395 121.300 0.046 0.000 2.630 4 W HA -0.065 4.661 4.660 0.110 0.000 0.271 4 W C -0.102 176.425 176.519 0.013 0.000 1.244 4 W CA 1.264 58.647 57.345 0.063 0.000 1.353 4 W CB 0.685 30.191 29.460 0.075 0.000 1.080 4 W HN -0.154 8.116 8.180 0.150 0.000 0.594 5 L N -1.899 119.440 121.223 0.193 0.000 2.737 5 L HA 0.079 4.486 4.340 0.111 0.000 0.236 5 L C -0.562 176.324 176.870 0.025 0.000 1.219 5 L CA -0.074 54.824 54.840 0.097 0.000 1.021 5 L CB -2.745 39.358 42.059 0.073 0.000 1.291 5 L HN -0.267 8.060 8.230 0.162 0.000 0.470 6 A N -1.097 121.729 122.820 0.010 0.000 1.633 6 A HA 0.179 4.492 4.320 -0.013 0.000 0.212 6 A C 0.963 178.604 177.584 0.094 0.000 1.823 6 A CA 1.259 53.297 52.037 0.001 0.000 1.343 6 A CB 0.978 19.946 19.000 -0.052 0.000 1.309 6 A HN -0.387 7.676 8.150 0.032 0.107 0.404 7 H N 0.126 119.091 119.070 -0.175 0.000 2.431 7 H HA 0.011 4.472 4.556 -0.158 0.000 0.295 7 H C 1.924 177.288 175.328 0.059 0.000 1.038 7 H CA 2.062 58.016 56.048 -0.157 0.000 1.360 7 H CB 0.860 30.380 29.762 -0.405 0.000 1.433 7 H HN -0.109 8.006 8.280 -0.096 0.107 0.536 8 A N -1.484 121.523 122.820 0.311 0.000 2.206 8 A HA -0.128 4.431 4.320 0.398 0.000 0.211 8 A C -0.364 177.352 177.584 0.220 0.000 1.158 8 A CA 2.254 54.503 52.037 0.354 0.000 0.761 8 A CB -0.584 18.682 19.000 0.443 0.000 0.801 8 A HN -0.497 7.735 8.150 0.303 0.100 0.473 9 K N -3.548 116.892 120.400 0.067 0.000 2.172 9 K HA 0.057 4.243 4.320 -0.223 0.000 0.203 9 K C 1.996 178.338 176.600 -0.430 0.000 1.040 9 K CA 1.591 57.758 56.287 -0.201 0.000 0.974 9 K CB 0.470 32.861 32.500 -0.181 0.000 0.857 9 K HN -0.422 7.776 8.250 0.079 0.099 0.464 10 A N -1.423 121.307 122.820 -0.150 0.000 1.930 10 A HA 0.069 4.289 4.320 -0.167 0.000 0.215 10 A C 1.558 179.230 177.584 0.147 0.000 1.176 10 A CA 2.283 54.279 52.037 -0.068 0.000 0.632 10 A CB 0.036 19.004 19.000 -0.054 0.000 0.819 10 A HN -0.121 7.885 8.150 -0.058 0.110 0.445 11 G N -3.393 105.503 108.800 0.160 0.000 3.181 11 G HA2 0.055 4.110 3.960 0.159 0.000 0.219 11 G HA3 0.055 4.162 3.960 0.150 -0.057 0.219 11 G C -0.358 174.747 174.900 0.343 0.000 1.182 11 G CA -0.207 45.015 45.100 0.202 0.000 0.791 11 G HN 0.309 8.536 8.290 0.122 0.136 0.537 12 Y N -1.031 119.383 120.300 0.189 0.000 2.496 12 Y HA 0.156 4.950 4.550 0.407 0.000 0.313 12 Y C -0.715 175.399 175.900 0.358 0.000 1.184 12 Y CA -3.364 54.922 58.100 0.310 0.000 1.275 12 Y CB -1.500 37.112 38.460 0.254 0.000 1.103 12 Y HN -0.778 7.695 8.280 0.656 0.201 0.513 13 I N -3.749 117.034 120.570 0.354 0.000 3.861 13 I HA 0.118 4.469 4.170 0.302 0.000 0.329 13 I C -0.883 175.228 176.117 -0.009 0.000 1.321 13 I CA -0.475 60.969 61.300 0.240 0.000 1.126 13 I CB -1.734 36.490 38.000 0.373 0.000 1.018 13 I HN -0.423 7.915 8.210 0.385 0.104 0.407 14 V N 0.675 120.496 119.914 -0.154 0.000 2.788 14 V HA -0.219 3.793 4.120 -0.180 0.000 0.251 14 V C 0.625 176.524 176.094 -0.326 0.000 1.068 14 V CA 2.570 64.681 62.300 -0.316 0.000 1.090 14 V CB 0.172 31.737 31.823 -0.428 0.000 0.710 14 V HN -0.311 7.704 8.190 -0.158 0.080 0.467 15 H N -4.664 114.410 119.070 0.007 0.000 2.885 15 H HA 0.139 4.682 4.556 -0.021 0.000 0.260 15 H C -0.278 175.046 175.328 -0.006 0.000 0.985 15 H CA -0.102 55.944 56.048 -0.003 0.000 1.210 15 H CB 0.468 30.244 29.762 0.023 0.000 1.466 15 H HN -0.669 7.470 8.280 -0.206 0.017 0.493 16 W N 2.072 123.346 121.300 -0.043 0.000 2.573 16 W HA -0.053 4.529 4.660 -0.130 0.000 0.317 16 W C -1.195 175.260 176.519 -0.107 0.000 1.128 16 W CA 1.143 58.387 57.345 -0.168 0.000 1.407 16 W CB 1.244 30.423 29.460 -0.469 0.000 1.201 16 W HN -0.414 7.803 8.180 0.207 0.087 0.474 17 T N -0.204 113.565 114.554 -1.309 0.000 2.802 17 T HA 0.077 3.950 4.350 -0.794 0.000 0.311 17 T C -2.354 171.974 174.700 -0.621 0.000 1.405 17 T CA -0.975 60.357 62.100 -1.280 0.000 1.016 17 T CB 1.625 69.140 68.868 -2.256 0.000 1.352 17 T HN -0.445 7.231 8.240 -0.941 0.000 0.498 18 A N 0.000 122.585 122.820 -0.392 0.000 0.000 18 A HA 0.000 4.239 4.320 -0.136 0.000 0.000 18 A CA 0.000 51.923 52.037 -0.189 0.000 0.000 18 A CB 0.000 18.922 19.000 -0.131 0.000 0.000 18 A HN 0.000 7.908 8.150 -0.403 0.000 0.000