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 2d2c_1_R DATA FIRST_RESID 1 DATA SEQUENCE MILGAVFYIV FIALFFGIAV GIIFAIKSIK LI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 I N 2.672 123.212 120.570 -0.050 0.000 2.053 2 I HA -0.257 3.913 4.170 0.000 0.000 0.236 2 I C 2.108 178.170 176.117 -0.091 0.000 1.038 2 I CA 2.083 63.347 61.300 -0.059 0.000 1.304 2 I CB -0.785 37.200 38.000 -0.027 0.000 1.023 2 I HN 0.345 nan 8.210 nan 0.000 0.395 3 L N 1.481 122.691 121.223 -0.021 0.000 2.223 3 L HA -0.314 4.026 4.340 0.000 0.000 0.230 3 L C 2.293 179.107 176.870 -0.093 0.000 1.110 3 L CA 2.479 57.362 54.840 0.072 0.000 0.834 3 L CB -2.006 40.149 42.059 0.160 0.000 0.915 3 L HN 0.563 nan 8.230 nan 0.000 0.450 4 G N -1.296 107.278 108.800 -0.377 0.000 2.802 4 G HA2 -0.393 3.567 3.960 0.000 0.000 0.222 4 G HA3 -0.393 3.567 3.960 0.000 0.000 0.222 4 G C 1.529 175.600 174.900 -1.382 0.000 1.248 4 G CA 2.070 46.414 45.100 -1.259 0.000 0.787 4 G HN 0.853 nan 8.290 nan 0.000 0.643 5 A N -0.569 121.886 122.820 -0.608 0.000 2.070 5 A HA 0.147 4.467 4.320 0.000 0.000 0.220 5 A C 2.269 179.751 177.584 -0.170 0.000 1.159 5 A CA 1.659 53.527 52.037 -0.282 0.000 0.656 5 A CB -0.356 18.572 19.000 -0.119 0.000 0.800 5 A HN 0.467 nan 8.150 nan 0.000 0.453 6 V N -0.800 119.026 119.914 -0.146 0.000 3.541 6 V HA -0.052 4.068 4.120 0.000 0.000 0.272 6 V C 1.193 177.411 176.094 0.206 0.000 1.215 6 V CA 1.745 64.074 62.300 0.048 0.000 1.176 6 V CB -1.689 30.192 31.823 0.097 0.000 0.854 6 V HN 0.846 nan 8.190 nan 0.000 0.496 7 F N -5.332 114.661 119.950 0.070 0.000 2.841 7 F HA 0.245 4.772 4.527 0.000 0.000 0.410 7 F C 1.281 177.296 175.800 0.358 0.000 0.898 7 F CA -0.533 57.562 58.000 0.159 0.000 0.967 7 F CB -0.244 38.785 39.000 0.048 0.000 1.227 7 F HN -0.025 nan 8.300 nan 0.000 0.570 8 Y N 0.661 120.724 120.300 -0.394 0.000 2.639 8 Y HA -0.007 4.543 4.550 0.000 0.000 0.297 8 Y C 1.820 177.915 175.900 0.325 0.000 1.151 8 Y CA 0.883 58.935 58.100 -0.080 0.000 1.335 8 Y CB 0.302 38.602 38.460 -0.267 0.000 0.994 8 Y HN 0.332 nan 8.280 nan 0.000 0.548 9 I N -1.846 118.961 120.570 0.395 0.000 3.570 9 I HA 0.026 4.196 4.170 0.000 0.000 0.270 9 I C 0.400 176.666 176.117 0.249 0.000 1.162 9 I CA 0.331 61.781 61.300 0.250 0.000 1.413 9 I CB 0.566 38.636 38.000 0.115 0.000 1.437 9 I HN -0.300 nan 8.210 nan 0.000 0.457 10 V N 3.501 123.586 119.914 0.284 0.000 2.352 10 V HA 0.246 4.366 4.120 0.000 0.000 0.253 10 V C 0.301 176.652 176.094 0.427 0.000 1.083 10 V CA 1.125 63.568 62.300 0.238 0.000 0.993 10 V CB -0.590 31.343 31.823 0.184 0.000 1.111 10 V HN 0.552 nan 8.190 nan 0.000 0.490 11 F N 4.309 124.324 119.950 0.108 0.000 1.508 11 F HA -0.068 4.459 4.527 0.000 0.000 0.450 11 F C 0.656 176.511 175.800 0.092 0.000 0.965 11 F CA 0.633 58.694 58.000 0.100 0.000 2.067 11 F CB -1.136 38.015 39.000 0.252 0.000 2.864 11 F HN 0.278 nan 8.300 nan 0.000 0.230 12 I N 2.204 122.156 120.570 -1.030 0.000 3.001 12 I HA 0.053 4.223 4.170 0.000 0.000 0.268 12 I C 2.237 178.196 176.117 -0.264 0.000 1.267 12 I CA 1.281 62.128 61.300 -0.756 0.000 1.472 12 I CB -0.068 37.687 38.000 -0.410 0.000 1.089 12 I HN 0.531 nan 8.210 nan 0.000 0.468 13 A N 0.303 122.978 122.820 -0.242 0.000 2.066 13 A HA -0.082 4.238 4.320 0.000 0.000 0.218 13 A C 2.045 179.482 177.584 -0.245 0.000 1.157 13 A CA 0.687 52.636 52.037 -0.148 0.000 0.670 13 A CB -0.292 18.660 19.000 -0.079 0.000 0.804 13 A HN 0.336 nan 8.150 nan 0.000 0.453 14 L N -1.095 119.811 121.223 -0.528 0.000 2.017 14 L HA -0.158 4.182 4.340 0.000 0.000 0.208 14 L C 2.454 178.856 176.870 -0.779 0.000 1.073 14 L CA 1.975 56.387 54.840 -0.714 0.000 0.745 14 L CB -1.831 39.662 42.059 -0.944 0.000 0.894 14 L HN 0.523 nan 8.230 nan 0.000 0.432 15 F N -1.421 118.470 119.950 -0.099 0.000 2.146 15 F HA -0.184 4.343 4.527 0.000 0.000 0.298 15 F C 2.358 178.105 175.800 -0.089 0.000 1.096 15 F CA 0.721 58.666 58.000 -0.092 0.000 1.275 15 F CB -1.057 37.888 39.000 -0.093 0.000 1.008 15 F HN -0.142 nan 8.300 nan 0.000 0.480 16 F N 0.779 120.694 119.950 -0.058 0.000 2.771 16 F HA 0.128 4.655 4.527 0.000 0.000 0.299 16 F C 2.043 177.757 175.800 -0.143 0.000 1.177 16 F CA 0.615 58.563 58.000 -0.085 0.000 1.450 16 F CB -0.239 38.725 39.000 -0.060 0.000 1.114 16 F HN -0.040 nan 8.300 nan 0.000 0.587 17 G N -0.413 108.354 108.800 -0.054 0.000 3.159 17 G HA2 0.214 4.174 3.960 0.000 0.000 0.232 17 G HA3 0.214 4.174 3.960 0.000 0.000 0.232 17 G C 0.912 175.712 174.900 -0.167 0.000 1.116 17 G CA 0.669 45.703 45.100 -0.111 0.000 0.767 17 G HN 0.461 nan 8.290 nan 0.000 0.547 18 I N -4.124 116.325 120.570 -0.202 0.000 2.958 18 I HA 0.378 4.548 4.170 0.000 0.000 0.275 18 I C 2.127 178.088 176.117 -0.259 0.000 0.976 18 I CA 0.077 61.256 61.300 -0.201 0.000 1.808 18 I CB -0.470 37.451 38.000 -0.132 0.000 1.943 18 I HN -0.088 nan 8.210 nan 0.000 0.363 19 A N 2.656 125.419 122.820 -0.094 0.000 3.102 19 A HA -0.185 4.135 4.320 0.000 0.000 0.189 19 A C 1.711 179.106 177.584 -0.315 0.000 0.842 19 A CA 3.279 55.284 52.037 -0.052 0.000 1.137 19 A CB -1.438 17.662 19.000 0.167 0.000 0.746 19 A HN 1.060 nan 8.150 nan 0.000 0.537 20 V N -2.956 116.819 119.914 -0.231 0.000 3.478 20 V HA 0.571 4.691 4.120 0.000 0.000 0.323 20 V C 0.870 176.550 176.094 -0.690 0.000 1.241 20 V CA 0.936 63.050 62.300 -0.310 0.000 1.274 20 V CB -0.675 31.083 31.823 -0.108 0.000 1.115 20 V HN 1.210 nan 8.190 nan 0.000 0.424 21 G N -1.239 107.068 108.800 -0.821 0.000 4.162 21 G HA2 0.456 4.416 3.960 0.000 0.000 0.252 21 G HA3 0.456 4.416 3.960 0.000 0.000 0.252 21 G C -0.018 174.553 174.900 -0.549 0.000 1.064 21 G CA 0.721 45.286 45.100 -0.890 0.000 0.850 21 G HN 0.389 nan 8.290 nan 0.000 0.454 22 I N -0.481 119.710 120.570 -0.632 0.000 3.031 22 I HA 0.164 4.334 4.170 0.000 0.000 0.275 22 I C 1.958 177.876 176.117 -0.331 0.000 0.991 22 I CA 0.401 61.472 61.300 -0.382 0.000 1.799 22 I CB -0.309 37.564 38.000 -0.212 0.000 1.897 22 I HN 0.008 nan 8.210 nan 0.000 0.372 23 I N 1.281 121.684 120.570 -0.278 0.000 2.292 23 I HA -0.380 3.790 4.170 0.000 0.000 0.255 23 I C 2.009 178.188 176.117 0.104 0.000 1.078 23 I CA 2.111 63.367 61.300 -0.074 0.000 1.365 23 I CB -1.416 36.577 38.000 -0.012 0.000 1.049 23 I HN 0.332 nan 8.210 nan 0.000 0.439 24 F N 1.342 121.271 119.950 -0.035 0.000 2.440 24 F HA -0.208 4.319 4.527 0.000 0.000 0.297 24 F C 2.444 178.229 175.800 -0.025 0.000 1.077 24 F CA 0.065 58.045 58.000 -0.032 0.000 1.462 24 F CB -0.574 38.399 39.000 -0.045 0.000 1.101 24 F HN 0.343 nan 8.300 nan 0.000 0.584 25 A N 0.018 122.923 122.820 0.141 0.000 2.292 25 A HA -0.014 4.306 4.320 0.000 0.000 0.205 25 A C 1.448 179.072 177.584 0.066 0.000 1.243 25 A CA 1.182 53.265 52.037 0.077 0.000 0.783 25 A CB -0.761 18.260 19.000 0.034 0.000 0.760 25 A HN 0.440 nan 8.150 nan 0.000 0.498 26 I N -2.664 117.958 120.570 0.088 0.000 4.730 26 I HA 0.156 4.326 4.170 0.000 0.000 0.332 26 I C 1.541 177.683 176.117 0.042 0.000 1.299 26 I CA 0.382 61.715 61.300 0.056 0.000 1.294 26 I CB 0.506 38.538 38.000 0.053 0.000 1.317 26 I HN -0.067 nan 8.210 nan 0.000 0.457 27 K N -0.049 120.384 120.400 0.055 0.000 2.372 27 K HA 0.333 4.653 4.320 0.000 0.000 0.200 27 K C 1.371 177.950 176.600 -0.035 0.000 1.022 27 K CA 0.395 56.666 56.287 -0.027 0.000 1.125 27 K CB 0.532 32.950 32.500 -0.137 0.000 0.855 27 K HN 0.160 nan 8.250 nan 0.000 0.524 28 S N -0.629 115.081 115.700 0.018 0.000 2.769 28 S HA 0.275 4.745 4.470 0.000 0.000 0.258 28 S C 1.391 176.001 174.600 0.017 0.000 1.080 28 S CA -0.350 57.859 58.200 0.016 0.000 0.943 28 S CB 0.268 63.497 63.200 0.049 0.000 0.893 28 S HN 0.217 nan 8.310 nan 0.000 0.490 29 I N 2.256 122.840 120.570 0.024 0.000 3.083 29 I HA -0.008 4.162 4.170 0.000 0.000 0.273 29 I C -0.180 175.942 176.117 0.008 0.000 1.297 29 I CA 0.977 62.288 61.300 0.017 0.000 1.452 29 I CB -0.012 38.000 38.000 0.020 0.000 1.078 29 I HN 0.311 nan 8.210 nan 0.000 0.484 30 K N -0.492 119.909 120.400 0.003 0.000 2.767 30 K HA 0.170 4.490 4.320 0.000 0.000 0.286 30 K C -0.424 176.167 176.600 -0.016 0.000 1.177 30 K CA -0.432 55.853 56.287 -0.005 0.000 1.078 30 K CB 0.771 33.270 32.500 -0.002 0.000 1.358 30 K HN -0.208 nan 8.250 nan 0.000 0.531 31 L N 1.979 123.190 121.223 -0.020 0.000 2.253 31 L HA 0.364 4.704 4.340 0.000 0.000 0.205 31 L C 0.738 177.592 176.870 -0.026 0.000 1.078 31 L CA 0.742 55.563 54.840 -0.031 0.000 0.805 31 L CB 0.284 42.322 42.059 -0.033 0.000 0.963 31 L HN 0.686 nan 8.230 nan 0.000 0.459 32 I N 0.000 120.559 120.570 -0.018 0.000 0.000 32 I HA 0.000 4.170 4.170 0.000 0.000 0.000 32 I CA 0.000 61.291 61.300 -0.015 0.000 0.000 32 I CB 0.000 37.993 38.000 -0.012 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000