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 1vb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE cAEScVWIPc TVTALLGcSc SNKVcYNGIP 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 c HA 0.000 4.467 4.570 -0.172 0.000 0.325 1 c C 0.000 173.997 174.090 -0.154 0.000 1.270 1 c CA 0.000 56.195 56.329 -0.223 0.000 1.963 1 c CB 0.000 42.413 42.510 -0.162 0.000 2.134 2 A N 3.839 126.602 122.820 -0.096 0.000 3.029 2 A HA 0.008 4.296 4.320 -0.053 0.000 0.251 2 A C -1.275 176.288 177.584 -0.034 0.000 1.749 2 A CA 0.480 52.484 52.037 -0.055 0.000 1.386 2 A CB -1.179 17.798 19.000 -0.039 0.000 1.043 2 A HN 0.452 8.548 8.150 -0.090 0.000 0.638 3 E N 0.609 120.789 120.200 -0.034 0.000 2.313 3 E HA 0.156 4.502 4.350 -0.007 0.000 0.280 3 E C -2.051 174.543 176.600 -0.010 0.000 0.898 3 E CA -0.117 56.273 56.400 -0.016 0.000 0.803 3 E CB 2.742 32.432 29.700 -0.017 0.000 1.286 3 E HN -0.267 7.980 8.360 -0.049 0.084 0.401 4 S N 4.216 119.912 115.700 -0.007 0.000 2.474 4 S HA 0.367 4.830 4.470 -0.012 0.000 0.321 4 S C -0.008 174.571 174.600 -0.036 0.000 1.080 4 S CA -1.087 57.101 58.200 -0.020 0.000 1.106 4 S CB 1.242 64.426 63.200 -0.027 0.000 0.984 4 S HN 0.258 8.567 8.310 -0.001 0.000 0.464 5 c N 8.249 126.823 118.600 -0.043 0.000 2.882 5 c HA 0.524 5.371 4.570 -0.016 -0.287 0.492 5 c C 1.390 175.406 174.090 -0.124 0.000 1.279 5 c CA -2.608 53.694 56.329 -0.046 0.000 1.551 5 c CB -2.820 39.676 42.510 -0.022 0.000 2.037 5 c HN 0.907 9.062 8.230 -0.034 0.055 0.625 6 V N 1.900 121.675 119.914 -0.231 0.000 2.358 6 V HA -0.373 3.464 4.120 -0.472 0.000 0.246 6 V C 1.011 176.693 176.094 -0.686 0.000 1.047 6 V CA 4.456 66.424 62.300 -0.554 0.000 1.035 6 V CB -0.089 31.277 31.823 -0.761 0.000 0.658 6 V HN -0.572 7.426 8.190 -0.170 0.090 0.452 7 W N -3.280 118.025 121.300 0.008 0.000 3.954 7 W HA 0.057 4.721 4.660 0.006 0.000 0.217 7 W C 0.035 176.557 176.519 0.006 0.000 0.896 7 W CA 0.098 57.447 57.345 0.006 0.000 2.196 7 W CB 1.195 30.658 29.460 0.005 0.000 1.005 7 W HN -0.420 7.706 8.180 -0.091 0.000 0.782 8 I N -1.157 119.558 120.570 0.241 0.000 2.365 8 I HA 0.309 4.554 4.170 0.125 0.000 0.291 8 I C -1.998 174.161 176.117 0.071 0.000 1.004 8 I CA -2.736 58.644 61.300 0.132 0.000 1.311 8 I CB -0.116 37.952 38.000 0.114 0.000 1.401 8 I HN -0.233 8.144 8.210 0.280 0.000 0.491 9 P HA 0.114 4.545 4.420 0.017 0.000 0.272 9 P C -0.030 177.283 177.300 0.022 0.000 1.240 9 P CA -0.942 62.175 63.100 0.027 0.000 0.791 9 P CB 0.570 32.285 31.700 0.025 0.000 0.978 10 c N 0.737 119.344 118.600 0.012 0.000 2.634 10 c HA -0.145 4.563 4.570 0.007 -0.134 0.418 10 c C 0.564 174.659 174.090 0.008 0.000 1.373 10 c CA 1.473 57.806 56.329 0.007 0.000 1.756 10 c CB -2.134 40.376 42.510 -0.000 0.000 2.589 10 c HN 0.473 8.708 8.230 0.008 0.000 0.602 11 T N 5.308 119.867 114.554 0.007 0.000 3.048 11 T HA 0.151 4.505 4.350 0.006 0.000 0.254 11 T C 1.202 175.903 174.700 0.002 0.000 0.942 11 T CA 0.958 63.062 62.100 0.007 0.000 0.931 11 T CB 1.369 70.244 68.868 0.011 0.000 1.220 11 T HN 0.899 9.735 8.240 0.007 -0.593 0.503 12 V N 2.740 122.654 119.914 -0.000 0.000 2.331 12 V HA -0.132 3.986 4.120 -0.003 0.000 0.242 12 V C 1.081 177.169 176.094 -0.010 0.000 1.034 12 V CA 3.381 65.678 62.300 -0.004 0.000 1.027 12 V CB 0.514 32.334 31.823 -0.005 0.000 0.667 12 V HN 0.289 9.022 8.190 0.001 -0.542 0.457 13 T N -0.695 113.850 114.554 -0.015 0.000 3.129 13 T HA -0.024 4.312 4.350 -0.023 0.000 0.251 13 T C 0.626 175.315 174.700 -0.018 0.000 1.117 13 T CA 1.728 63.815 62.100 -0.023 0.000 1.034 13 T CB 0.238 69.084 68.868 -0.037 0.000 0.968 13 T HN 0.200 8.883 8.240 -0.014 -0.451 0.526 14 A N 2.419 125.233 122.820 -0.010 0.000 1.902 14 A HA -0.132 4.361 4.320 -0.007 -0.178 0.217 14 A C 1.940 179.520 177.584 -0.006 0.000 1.181 14 A CA 2.727 54.760 52.037 -0.006 0.000 0.623 14 A CB -0.539 18.460 19.000 -0.001 0.000 0.818 14 A HN 0.001 8.075 8.150 -0.008 0.071 0.443 15 L N -3.686 117.534 121.223 -0.006 0.000 2.599 15 L HA -0.104 4.234 4.340 -0.004 0.000 0.230 15 L C 0.538 177.403 176.870 -0.008 0.000 1.141 15 L CA 1.396 56.233 54.840 -0.005 0.000 0.877 15 L CB 0.178 42.234 42.059 -0.004 0.000 1.009 15 L HN -0.058 8.169 8.230 -0.006 0.000 0.447 16 L N -1.434 119.781 121.223 -0.012 0.000 2.585 16 L HA 0.114 4.446 4.340 -0.013 0.000 0.226 16 L C -0.112 176.749 176.870 -0.016 0.000 1.113 16 L CA -0.206 54.625 54.840 -0.016 0.000 0.876 16 L CB 0.717 42.763 42.059 -0.022 0.000 1.072 16 L HN -0.624 7.378 8.230 -0.013 0.220 0.468 17 G N -1.678 107.115 108.800 -0.013 0.000 2.392 17 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.215 17 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.215 17 G C -0.893 174.000 174.900 -0.012 0.000 1.097 17 G CA -0.278 44.816 45.100 -0.010 0.000 0.840 17 G HN -0.637 7.482 8.290 -0.011 0.165 0.492 18 c N -0.715 117.877 118.600 -0.014 0.000 2.441 18 c HA 0.309 4.872 4.570 -0.011 0.000 0.318 18 c C -1.300 172.789 174.090 -0.001 0.000 1.222 18 c CA -1.118 55.202 56.329 -0.015 0.000 1.474 18 c CB 1.638 44.126 42.510 -0.037 0.000 2.125 18 c HN -0.450 7.772 8.230 -0.012 0.000 0.479 19 S N 3.401 119.109 115.700 0.013 0.000 2.621 19 S HA 0.313 4.789 4.470 0.010 0.000 0.302 19 S C -1.025 173.591 174.600 0.026 0.000 1.093 19 S CA -1.395 56.815 58.200 0.017 0.000 1.017 19 S CB 2.319 65.530 63.200 0.018 0.000 1.077 19 S HN 0.238 8.560 8.310 0.021 0.000 0.517 20 c N 3.334 121.945 118.600 0.018 0.000 2.459 20 c HA 0.214 4.957 4.570 0.023 -0.159 0.358 20 c C 1.519 175.620 174.090 0.017 0.000 1.162 20 c CA -0.032 56.306 56.329 0.016 0.000 1.559 20 c CB -2.488 40.023 42.510 0.002 0.000 2.132 20 c HN 0.693 8.930 8.230 0.012 0.000 0.536 21 S N 8.070 123.791 115.700 0.035 0.000 2.357 21 S HA -0.184 4.295 4.470 0.015 0.000 0.221 21 S C 0.257 174.855 174.600 -0.004 0.000 1.031 21 S CA 2.325 60.537 58.200 0.021 0.000 0.982 21 S CB 0.671 63.894 63.200 0.039 0.000 0.853 21 S HN 0.285 8.631 8.310 0.060 0.000 0.458 22 N N -0.504 118.191 118.700 -0.008 0.000 2.946 22 N HA 0.109 4.828 4.740 -0.034 0.000 0.213 22 N C -1.367 174.117 175.510 -0.045 0.000 1.440 22 N CA 0.963 53.994 53.050 -0.032 0.000 0.745 22 N CB -0.069 38.393 38.487 -0.042 0.000 1.471 22 N HN -0.686 7.701 8.380 0.010 0.000 0.569 23 K N -3.045 117.321 120.400 -0.057 0.000 3.472 23 K HA -0.405 3.991 4.320 -0.104 -0.139 0.315 23 K C -1.958 174.601 176.600 -0.068 0.000 1.320 23 K CA 1.369 57.599 56.287 -0.095 0.000 0.962 23 K CB -0.915 31.496 32.500 -0.148 0.000 1.251 23 K HN 0.362 8.584 8.250 -0.047 0.000 0.443 24 V N -4.717 115.187 119.914 -0.017 0.000 3.048 24 V HA 0.117 4.313 4.120 -0.001 -0.077 0.303 24 V C -2.631 173.498 176.094 0.059 0.000 1.214 24 V CA -1.414 60.898 62.300 0.021 0.000 0.984 24 V CB 2.884 34.741 31.823 0.056 0.000 1.054 24 V HN -0.675 7.422 8.190 -0.008 0.088 0.430 25 c N 8.118 126.743 118.600 0.041 0.000 2.482 25 c HA 0.351 5.095 4.570 0.045 -0.147 0.378 25 c C -1.285 172.836 174.090 0.052 0.000 1.284 25 c CA 0.095 56.443 56.329 0.033 0.000 1.826 25 c CB -1.689 40.814 42.510 -0.013 0.000 2.473 25 c HN 0.630 8.762 8.230 0.018 0.108 0.562 26 Y N 7.040 127.330 120.300 -0.016 0.000 2.325 26 Y HA 0.165 4.708 4.550 -0.012 0.000 0.336 26 Y C -2.253 173.640 175.900 -0.012 0.000 1.130 26 Y CA -0.123 57.968 58.100 -0.014 0.000 1.264 26 Y CB 3.157 41.607 38.460 -0.016 0.000 1.128 26 Y HN 0.751 9.114 8.280 0.138 0.000 0.469 27 N N 6.313 125.064 118.700 0.086 0.000 2.716 27 N HA 0.189 4.995 4.740 0.110 0.000 0.253 27 N C 0.358 175.898 175.510 0.050 0.000 1.170 27 N CA -1.049 52.045 53.050 0.074 0.000 0.807 27 N CB 0.438 38.943 38.487 0.030 0.000 1.183 27 N HN -0.154 8.198 8.380 -0.046 0.000 0.524 28 G N 5.881 114.743 108.800 0.103 0.000 3.444 28 G HA2 -0.389 3.622 3.960 0.085 0.000 0.222 28 G HA3 -0.389 3.593 3.960 0.037 0.000 0.222 28 G C -0.596 174.336 174.900 0.055 0.000 1.358 28 G CA 1.062 46.205 45.100 0.071 0.000 0.880 28 G HN 0.377 8.766 8.290 0.165 0.000 0.555 29 I N -0.990 119.557 120.570 -0.038 0.000 2.607 29 I HA 0.516 4.650 4.170 -0.060 0.000 0.305 29 I C -2.153 173.728 176.117 -0.393 0.000 0.995 29 I CA -3.423 57.804 61.300 -0.121 0.000 1.148 29 I CB 0.301 38.244 38.000 -0.095 0.000 1.323 29 I HN -0.421 7.678 8.210 -0.045 0.084 0.461 30 P HA 0.000 3.258 4.420 -1.877 0.036 0.216 30 P CA 0.000 62.611 63.100 -0.815 0.000 0.800 30 P CB 0.000 31.490 31.700 -0.349 0.000 0.726