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 1i8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE HcDAATIcPD GTTcSLSPYG VWYcSPFS 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 H HA 0.000 4.516 4.556 -0.066 0.000 0.296 1 H C 0.000 175.228 175.328 -0.166 0.000 0.993 1 H CA 0.000 55.993 56.048 -0.091 0.000 1.023 1 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 2 c N 2.782 121.375 118.600 -0.011 0.000 2.565 2 c HA 0.238 4.659 4.570 -0.248 0.000 0.451 2 c C -1.235 172.689 174.090 -0.277 0.000 1.301 2 c CA -2.147 54.055 56.329 -0.212 0.000 1.638 2 c CB -2.518 39.879 42.510 -0.188 0.000 2.236 2 c HN 0.609 9.039 8.230 0.333 0.000 0.603 3 D N 1.515 121.749 120.400 -0.277 0.000 2.620 3 D HA 0.102 4.609 4.640 -0.221 0.000 0.260 3 D C -0.639 175.573 176.300 -0.147 0.000 1.367 3 D CA 0.924 54.777 54.000 -0.245 0.000 0.805 3 D CB 0.575 41.178 40.800 -0.329 0.000 1.096 3 D HN -0.241 7.935 8.370 -0.215 0.065 0.488 4 A N -2.960 119.783 122.820 -0.128 0.000 2.530 4 A HA 0.218 4.490 4.320 -0.081 0.000 0.214 4 A C -0.865 176.665 177.584 -0.090 0.000 1.352 4 A CA 1.309 53.290 52.037 -0.092 0.000 1.035 4 A CB 0.931 19.887 19.000 -0.074 0.000 1.296 4 A HN 0.151 8.212 8.150 -0.148 0.000 0.563 5 A N -2.358 120.394 122.820 -0.114 0.000 2.665 5 A HA 0.257 4.528 4.320 -0.083 0.000 0.268 5 A C -1.385 176.130 177.584 -0.116 0.000 1.044 5 A CA 0.388 52.361 52.037 -0.107 0.000 0.993 5 A CB 0.782 19.712 19.000 -0.118 0.000 1.229 5 A HN -0.036 8.032 8.150 -0.137 0.000 0.576 6 T N -1.177 113.304 114.554 -0.121 0.000 3.507 6 T HA 0.069 4.370 4.350 -0.082 0.000 0.280 6 T C -0.381 174.268 174.700 -0.084 0.000 0.976 6 T CA 0.331 62.368 62.100 -0.105 0.000 1.096 6 T CB 1.857 70.643 68.868 -0.138 0.000 1.168 6 T HN -0.512 7.652 8.240 -0.126 0.000 0.463 7 I N 0.836 121.341 120.570 -0.108 0.000 7.772 7 I HA -0.515 3.757 4.170 -0.124 -0.177 0.126 7 I C -0.269 175.804 176.117 -0.074 0.000 1.801 7 I CA 0.500 61.742 61.300 -0.097 0.000 2.133 7 I CB -2.462 35.494 38.000 -0.073 0.000 3.629 7 I HN -0.565 7.564 8.210 -0.136 0.000 0.198 8 c N 5.113 123.663 118.600 -0.083 0.000 2.656 8 c HA 0.085 4.635 4.570 -0.034 0.000 0.391 8 c C -1.541 172.521 174.090 -0.048 0.000 1.300 8 c CA -0.974 55.323 56.329 -0.053 0.000 2.302 8 c CB -1.404 41.076 42.510 -0.051 0.000 2.655 8 c HN 0.087 8.247 8.230 -0.117 0.000 0.656 9 P HA -0.120 4.287 4.420 -0.023 0.000 0.270 9 P C -1.743 175.538 177.300 -0.031 0.000 1.216 9 P CA -0.202 62.882 63.100 -0.026 0.000 0.788 9 P CB 0.629 32.318 31.700 -0.018 0.000 0.883 10 D N -0.893 119.493 120.400 -0.022 0.000 2.450 10 D HA -0.276 4.349 4.640 -0.026 0.000 0.247 10 D C 1.158 177.449 176.300 -0.016 0.000 1.162 10 D CA 1.105 55.093 54.000 -0.020 0.000 0.879 10 D CB -0.390 40.403 40.800 -0.012 0.000 1.163 10 D HN -0.024 8.335 8.370 -0.017 0.000 0.472 11 G N 1.969 110.759 108.800 -0.016 0.000 2.198 11 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.257 11 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.257 11 G C -0.877 174.008 174.900 -0.025 0.000 1.042 11 G CA 0.177 45.270 45.100 -0.010 0.000 0.791 11 G HN 0.464 8.743 8.290 -0.019 0.000 0.502 12 T N -3.103 111.428 114.554 -0.038 0.000 2.906 12 T HA 0.600 5.031 4.350 -0.091 -0.136 0.295 12 T C -1.378 173.294 174.700 -0.046 0.000 1.061 12 T CA -1.915 60.145 62.100 -0.067 0.000 1.000 12 T CB 3.256 72.076 68.868 -0.080 0.000 1.103 12 T HN -0.762 7.457 8.240 -0.034 0.000 0.486 13 T N 1.814 116.333 114.554 -0.060 0.000 2.893 13 T HA 0.317 4.692 4.350 0.042 0.000 0.291 13 T C -1.123 173.559 174.700 -0.031 0.000 1.028 13 T CA -1.520 60.577 62.100 -0.005 0.000 0.995 13 T CB 1.970 70.844 68.868 0.011 0.000 1.051 13 T HN -0.218 7.954 8.240 -0.114 0.000 0.470 14 c N 5.777 124.400 118.600 0.039 0.000 2.411 14 c HA 1.095 5.850 4.570 -0.110 -0.251 0.330 14 c C -1.264 172.855 174.090 0.049 0.000 1.224 14 c CA -3.554 52.789 56.329 0.024 0.000 1.770 14 c CB 2.408 45.005 42.510 0.145 0.000 2.297 14 c HN 0.526 8.831 8.230 0.123 0.000 0.507 15 S N 2.424 118.007 115.700 -0.195 0.000 2.549 15 S HA 0.243 4.685 4.470 -0.047 0.000 0.280 15 S C -1.013 173.217 174.600 -0.618 0.000 1.109 15 S CA -0.879 57.161 58.200 -0.267 0.000 0.905 15 S CB 2.925 65.957 63.200 -0.279 0.000 1.081 15 S HN 0.033 8.063 8.310 -0.466 0.000 0.477 16 L N 4.567 125.286 121.223 -0.840 0.000 2.380 16 L HA 0.319 3.800 4.340 -1.700 -0.161 0.273 16 L C -0.242 176.326 176.870 -0.504 0.000 1.138 16 L CA -0.041 54.081 54.840 -1.196 0.000 0.832 16 L CB 1.040 42.354 42.059 -1.242 0.000 1.124 16 L HN 0.351 8.242 8.230 -0.565 0.000 0.454 17 S N 5.610 121.117 115.700 -0.322 0.000 2.646 17 S HA 0.457 4.941 4.470 0.023 0.000 0.276 17 S C -0.822 173.760 174.600 -0.029 0.000 1.222 17 S CA -2.862 55.327 58.200 -0.018 0.000 1.014 17 S CB 1.022 64.327 63.200 0.176 0.000 0.991 17 S HN 0.128 8.166 8.310 -0.454 0.000 0.533 18 P HA -0.024 4.360 4.420 -0.061 0.000 0.231 18 P C -1.013 176.247 177.300 -0.067 0.000 1.158 18 P CA 1.987 65.076 63.100 -0.019 0.000 0.763 18 P CB 0.044 31.740 31.700 -0.008 0.000 0.805 19 Y N -3.239 117.035 120.300 -0.044 0.000 2.509 19 Y HA 0.023 4.559 4.550 -0.023 0.000 0.270 19 Y C 0.337 176.218 175.900 -0.032 0.000 1.103 19 Y CA 0.241 58.323 58.100 -0.030 0.000 1.278 19 Y CB 0.617 39.063 38.460 -0.023 0.000 1.087 19 Y HN -0.470 7.879 8.280 0.258 0.086 0.542 20 G N -1.055 107.786 108.800 0.067 0.000 2.327 20 G HA2 -0.319 3.597 3.960 -0.073 0.000 0.159 20 G HA3 -0.319 3.674 3.960 0.055 0.000 0.159 20 G C -1.485 173.425 174.900 0.016 0.000 1.056 20 G CA -0.360 44.745 45.100 0.009 0.000 0.751 20 G HN -0.483 7.709 8.290 0.045 0.124 0.488 21 V N -2.985 116.897 119.914 -0.053 0.000 2.823 21 V HA 0.256 4.461 4.120 0.142 0.000 0.312 21 V C -1.409 174.640 176.094 -0.074 0.000 1.072 21 V CA -1.634 60.693 62.300 0.046 0.000 0.937 21 V CB 3.103 34.996 31.823 0.117 0.000 1.013 21 V HN -0.973 7.167 8.190 -0.084 0.000 0.430 22 W N 2.926 124.332 121.300 0.177 0.000 2.532 22 W HA 0.408 5.230 4.660 0.000 -0.161 0.321 22 W C -0.543 176.083 176.519 0.178 0.000 1.037 22 W CA -1.288 56.114 57.345 0.096 0.000 1.220 22 W CB 1.465 30.943 29.460 0.030 0.000 1.361 22 W HN 0.084 8.513 8.180 0.414 0.000 0.468 23 Y N -0.096 120.320 120.300 0.193 0.000 2.534 23 Y HA 0.452 5.066 4.550 0.108 0.000 0.345 23 Y C -2.217 173.727 175.900 0.072 0.000 1.031 23 Y CA -1.989 56.173 58.100 0.103 0.000 1.022 23 Y CB 1.214 39.702 38.460 0.046 0.000 1.292 23 Y HN 0.139 8.239 8.280 -0.300 0.000 0.459 24 c N 1.053 119.718 118.600 0.109 0.000 2.435 24 c HA 0.952 5.652 4.570 -0.076 -0.176 0.333 24 c C -0.577 173.472 174.090 -0.068 0.000 1.202 24 c CA -2.462 53.858 56.329 -0.015 0.000 1.830 24 c CB 2.470 44.971 42.510 -0.015 0.000 2.326 24 c HN 0.285 8.613 8.230 0.162 0.000 0.507 25 S N 0.458 116.015 115.700 -0.238 0.000 2.547 25 S HA 0.478 4.684 4.470 -0.440 0.000 0.281 25 S C -2.272 171.976 174.600 -0.587 0.000 1.118 25 S CA -2.976 54.870 58.200 -0.591 0.000 0.947 25 S CB 1.228 63.753 63.200 -1.124 0.000 1.053 25 S HN 0.345 8.527 8.310 -0.214 0.000 0.482 26 P HA 0.195 4.733 4.420 -0.121 -0.190 0.258 26 P C -1.678 175.592 177.300 -0.049 0.000 1.403 26 P CA -0.023 62.976 63.100 -0.169 0.000 0.826 26 P CB -0.096 31.601 31.700 -0.005 0.000 1.414 27 F N -6.538 113.435 119.950 0.039 0.000 2.671 27 F HA 0.273 4.817 4.527 0.028 0.000 0.384 27 F C -1.491 174.330 175.800 0.035 0.000 1.351 27 F CA -1.973 56.047 58.000 0.033 0.000 1.151 27 F CB -0.381 38.638 39.000 0.032 0.000 1.147 27 F HN -0.605 6.976 8.300 -0.983 0.129 0.513 28 S N 0.000 115.692 115.700 -0.013 0.000 2.498 28 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 28 S CA 0.000 58.211 58.200 0.018 0.000 1.107 28 S CB 0.000 63.244 63.200 0.073 0.000 0.593 28 S HN 0.000 8.251 8.310 -0.099 0.000 0.517