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 1i8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIHcDAATIc PDGTTcSLSP YGVWYcSPFS 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 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 2 I N 0.426 120.953 120.570 -0.071 0.000 2.382 2 I HA 0.180 4.356 4.170 0.010 0.000 0.285 2 I C -0.928 175.097 176.117 -0.153 0.000 1.007 2 I CA -0.757 60.514 61.300 -0.049 0.000 1.142 2 I CB 1.030 39.026 38.000 -0.007 0.000 1.289 2 I HN -0.113 8.030 8.210 -0.112 0.000 0.453 3 H N 6.140 125.174 119.070 -0.059 0.000 2.422 3 H HA 0.095 4.765 4.556 -0.094 -0.170 0.303 3 H C 1.349 176.574 175.328 -0.172 0.000 1.033 3 H CA 1.778 57.766 56.048 -0.099 0.000 1.335 3 H CB 1.973 31.685 29.762 -0.083 0.000 1.458 3 H HN 0.381 8.723 8.280 0.103 0.000 0.556 4 c N -2.585 115.997 118.600 -0.029 0.000 5.885 4 c HA -0.316 4.197 4.570 -0.095 0.000 0.328 4 c C 1.009 174.969 174.090 -0.217 0.000 2.433 4 c CA 2.603 58.843 56.329 -0.148 0.000 2.197 4 c CB -1.063 41.297 42.510 -0.250 0.000 3.236 4 c HN 0.144 8.394 8.230 0.033 0.000 0.260 5 D N 2.906 123.059 120.400 -0.411 0.000 2.363 5 D HA 0.028 4.494 4.640 -0.290 0.000 0.226 5 D C -0.459 175.712 176.300 -0.216 0.000 1.020 5 D CA 0.068 53.831 54.000 -0.395 0.000 0.892 5 D CB 0.117 40.479 40.800 -0.730 0.000 0.900 5 D HN 0.316 8.344 8.370 -0.570 0.000 0.531 6 A N -4.204 118.546 122.820 -0.116 0.000 2.826 6 A HA -0.433 3.937 4.320 0.083 0.000 0.274 6 A C -0.699 176.881 177.584 -0.006 0.000 1.443 6 A CA 1.222 53.241 52.037 -0.030 0.000 0.833 6 A CB -2.096 16.839 19.000 -0.107 0.000 1.023 6 A HN -0.397 7.458 8.150 -0.101 0.234 0.600 7 A N -3.849 118.939 122.820 -0.053 0.000 2.427 7 A HA 0.215 4.534 4.320 -0.001 0.000 0.225 7 A C -0.689 176.875 177.584 -0.033 0.000 1.257 7 A CA 0.452 52.462 52.037 -0.044 0.000 0.985 7 A CB 1.772 20.721 19.000 -0.086 0.000 1.136 7 A HN 0.263 8.298 8.150 -0.134 0.034 0.538 8 T N 0.028 114.535 114.554 -0.078 0.000 3.011 8 T HA 0.285 4.617 4.350 -0.029 0.000 0.303 8 T C -1.202 173.407 174.700 -0.151 0.000 0.997 8 T CA -0.593 61.464 62.100 -0.072 0.000 1.007 8 T CB 1.927 70.773 68.868 -0.037 0.000 1.017 8 T HN -0.557 7.615 8.240 -0.113 0.000 0.443 9 I N 3.967 124.424 120.570 -0.187 0.000 2.612 9 I HA 0.343 4.353 4.170 -0.562 -0.177 0.295 9 I C -0.313 175.707 176.117 -0.161 0.000 1.011 9 I CA -0.763 60.340 61.300 -0.329 0.000 1.326 9 I CB 1.271 39.081 38.000 -0.316 0.000 1.427 9 I HN 0.097 8.241 8.210 -0.110 0.000 0.537 10 c N 3.688 122.195 118.600 -0.155 0.000 2.994 10 c HA 0.450 5.000 4.570 -0.033 0.000 0.305 10 c C -2.833 171.225 174.090 -0.053 0.000 1.251 10 c CA -2.506 53.787 56.329 -0.061 0.000 1.478 10 c CB 1.698 44.196 42.510 -0.020 0.000 1.922 10 c HN 0.142 8.236 8.230 -0.227 0.000 0.472 11 P HA 0.013 4.414 4.420 -0.033 0.000 0.268 11 P C -2.026 175.254 177.300 -0.034 0.000 1.205 11 P CA -0.383 62.699 63.100 -0.031 0.000 0.771 11 P CB 0.346 32.030 31.700 -0.026 0.000 0.858 12 D N 2.375 122.755 120.400 -0.033 0.000 2.383 12 D HA -0.304 4.329 4.640 -0.012 0.000 0.275 12 D C 0.269 176.528 176.300 -0.069 0.000 1.344 12 D CA 1.298 55.280 54.000 -0.030 0.000 0.984 12 D CB -1.097 39.691 40.800 -0.020 0.000 1.104 12 D HN 0.247 8.599 8.370 -0.031 0.000 0.524 13 G N 3.017 111.759 108.800 -0.097 0.000 2.370 13 G HA2 -0.222 3.552 3.960 -0.310 0.000 0.174 13 G HA3 -0.222 3.581 3.960 -0.263 0.000 0.174 13 G C -1.365 173.242 174.900 -0.488 0.000 1.002 13 G CA 0.015 44.945 45.100 -0.284 0.000 0.730 13 G HN 0.067 8.337 8.290 -0.034 0.000 0.497 14 T N -1.926 112.546 114.554 -0.137 0.000 2.912 14 T HA 0.512 4.912 4.350 -0.087 -0.102 0.288 14 T C -1.295 173.623 174.700 0.363 0.000 1.030 14 T CA -2.570 59.553 62.100 0.039 0.000 1.020 14 T CB 2.628 71.523 68.868 0.044 0.000 1.056 14 T HN -0.582 7.633 8.240 -0.043 0.000 0.480 15 T N 1.287 116.124 114.554 0.472 0.000 2.945 15 T HA 0.349 4.848 4.350 0.247 0.000 0.286 15 T C -0.184 174.583 174.700 0.112 0.000 1.025 15 T CA -1.672 60.590 62.100 0.271 0.000 1.039 15 T CB 2.351 71.274 68.868 0.092 0.000 1.068 15 T HN 0.244 8.660 8.240 0.469 0.105 0.497 16 c N 5.802 124.442 118.600 0.067 0.000 2.442 16 c HA 0.411 5.026 4.570 0.075 0.000 0.362 16 c C -0.337 173.788 174.090 0.059 0.000 1.242 16 c CA -1.838 54.544 56.329 0.088 0.000 1.741 16 c CB -2.423 40.141 42.510 0.089 0.000 2.378 16 c HN 0.713 8.976 8.230 0.056 0.000 0.549 17 S N 5.079 120.665 115.700 -0.189 0.000 2.502 17 S HA 0.324 4.656 4.470 -0.230 0.000 0.304 17 S C -1.340 172.788 174.600 -0.788 0.000 1.097 17 S CA -1.256 56.656 58.200 -0.480 0.000 1.045 17 S CB 2.544 65.363 63.200 -0.635 0.000 1.019 17 S HN 0.550 8.699 8.310 -0.268 0.000 0.481 18 L N 4.803 125.668 121.223 -0.598 0.000 2.326 18 L HA 0.060 4.041 4.340 -0.812 -0.128 0.278 18 L C 0.109 176.816 176.870 -0.272 0.000 1.092 18 L CA -0.381 54.049 54.840 -0.684 0.000 0.810 18 L CB 1.359 42.897 42.059 -0.868 0.000 1.153 18 L HN 0.404 8.379 8.230 -0.426 0.000 0.439 19 S N 4.641 120.286 115.700 -0.091 0.000 2.632 19 S HA 0.296 4.827 4.470 0.102 0.000 0.267 19 S C -0.685 173.692 174.600 -0.372 0.000 1.276 19 S CA -1.714 56.441 58.200 -0.074 0.000 0.998 19 S CB 0.543 63.682 63.200 -0.100 0.000 0.953 19 S HN 0.158 8.310 8.310 -0.171 0.055 0.547 20 P HA -0.033 4.219 4.420 -0.280 0.000 0.226 20 P C -0.895 176.182 177.300 -0.371 0.000 1.146 20 P CA 1.671 64.469 63.100 -0.503 0.000 0.773 20 P CB -0.213 31.170 31.700 -0.528 0.000 0.772 21 Y N -4.853 115.425 120.300 -0.038 0.000 2.681 21 Y HA 0.240 4.769 4.550 -0.035 0.000 0.267 21 Y C 0.423 176.290 175.900 -0.055 0.000 1.166 21 Y CA -2.349 55.729 58.100 -0.037 0.000 1.209 21 Y CB -1.374 37.072 38.460 -0.023 0.000 1.161 21 Y HN -0.386 7.264 8.280 -0.915 0.081 0.534 22 G N 1.363 110.113 108.800 -0.083 0.000 2.333 22 G HA2 -0.413 3.369 3.960 -0.297 0.000 0.296 22 G HA3 -0.413 3.494 3.960 -0.088 0.000 0.296 22 G C -1.550 173.267 174.900 -0.138 0.000 1.059 22 G CA 0.589 45.595 45.100 -0.157 0.000 1.050 22 G HN -0.040 7.990 8.290 -0.170 0.157 0.508 23 V N -0.955 118.877 119.914 -0.137 0.000 2.376 23 V HA 0.188 4.337 4.120 0.049 0.000 0.287 23 V C -0.811 175.290 176.094 0.011 0.000 1.015 23 V CA -2.155 60.153 62.300 0.013 0.000 0.834 23 V CB 1.522 33.441 31.823 0.161 0.000 1.001 23 V HN -0.970 7.189 8.190 -0.175 -0.073 0.428 24 W N 8.964 130.321 121.300 0.094 0.000 2.368 24 W HA -0.110 4.637 4.660 -0.081 -0.135 0.316 24 W C -0.129 176.447 176.519 0.095 0.000 1.375 24 W CA 0.292 57.648 57.345 0.018 0.000 1.261 24 W CB -0.091 29.367 29.460 -0.002 0.000 1.298 24 W HN 0.420 8.744 8.180 0.240 0.000 0.539 25 Y N -1.696 118.739 120.300 0.226 0.000 2.553 25 Y HA 0.502 5.136 4.550 0.140 0.000 0.347 25 Y C -1.725 174.258 175.900 0.139 0.000 1.019 25 Y CA -2.164 56.021 58.100 0.142 0.000 1.032 25 Y CB 2.564 41.070 38.460 0.077 0.000 1.284 25 Y HN 0.611 8.748 8.280 -0.237 0.000 0.466 26 c N 2.582 121.336 118.600 0.257 0.000 2.347 26 c HA 0.672 5.510 4.570 0.105 -0.205 0.353 26 c C 0.215 174.452 174.090 0.244 0.000 1.273 26 c CA -1.209 55.222 56.329 0.169 0.000 1.861 26 c CB -0.757 41.822 42.510 0.114 0.000 2.420 26 c HN 0.475 8.875 8.230 0.283 0.000 0.542 27 S N 3.887 119.712 115.700 0.208 0.000 2.474 27 S HA 0.536 5.155 4.470 0.249 0.000 0.321 27 S C -2.166 172.562 174.600 0.214 0.000 1.080 27 S CA -3.298 55.046 58.200 0.240 0.000 1.106 27 S CB 1.245 64.600 63.200 0.258 0.000 0.984 27 S HN 0.572 8.976 8.310 0.157 0.000 0.464 28 P HA 0.190 4.519 4.420 -0.152 0.000 0.271 28 P C -0.813 176.536 177.300 0.081 0.000 1.216 28 P CA -0.272 62.823 63.100 -0.009 0.000 0.771 28 P CB 0.177 31.858 31.700 -0.032 0.000 0.864 29 F N 1.612 121.577 119.950 0.025 0.000 2.650 29 F HA 0.333 4.873 4.527 0.022 0.000 0.320 29 F C -2.017 173.792 175.800 0.015 0.000 1.091 29 F CA -1.420 56.592 58.000 0.020 0.000 0.962 29 F CB 0.466 39.477 39.000 0.017 0.000 1.363 29 F HN -0.319 7.530 8.300 -0.752 0.000 0.482 30 S N 0.000 115.860 115.700 0.266 0.000 2.498 30 S HA 0.000 4.554 4.470 0.140 0.000 0.327 30 S CA 0.000 58.291 58.200 0.151 0.000 1.107 30 S CB 0.000 63.228 63.200 0.047 0.000 0.593 30 S HN 0.000 8.496 8.310 0.311 0.000 0.517