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 3abl_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.272 175.328 -0.093 0.000 0.993 2 H CA 0.000 55.890 56.048 -0.263 0.000 1.023 2 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 3 Y N 0.587 121.077 120.300 0.316 0.000 2.403 3 Y HA 0.277 4.827 4.550 0.000 0.000 0.323 3 Y C 1.166 177.010 175.900 -0.093 0.000 1.226 3 Y CA -0.631 57.507 58.100 0.064 0.000 1.235 3 Y CB 0.557 39.071 38.460 0.090 0.000 1.248 3 Y HN 0.347 nan 8.280 nan 0.000 0.489 4 E N 1.895 122.165 120.200 0.118 0.000 2.413 4 E HA 0.049 4.399 4.350 0.000 0.000 0.263 4 E C -0.608 175.980 176.600 -0.020 0.000 1.015 4 E CA 0.220 56.621 56.400 0.002 0.000 0.916 4 E CB 0.527 30.215 29.700 -0.019 0.000 0.947 4 E HN 0.607 nan 8.360 nan 0.000 0.440 5 E N 0.102 120.268 120.200 -0.055 0.000 2.369 5 E HA 0.620 4.970 4.350 0.000 0.000 0.270 5 E C -0.025 176.543 176.600 -0.054 0.000 0.909 5 E CA -0.821 55.546 56.400 -0.056 0.000 0.775 5 E CB 2.183 31.835 29.700 -0.080 0.000 1.270 5 E HN 0.664 nan 8.360 nan 0.000 0.445 6 G N 1.602 110.372 108.800 -0.049 0.000 2.603 6 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 6 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 6 G C -2.958 171.908 174.900 -0.056 0.000 1.286 6 G CA -1.292 43.780 45.100 -0.047 0.000 0.871 6 G HN 0.340 nan 8.290 nan 0.000 0.568 7 P HA 0.353 nan 4.420 nan 0.000 0.262 7 P C 1.173 178.429 177.300 -0.073 0.000 1.182 7 P CA 2.211 65.278 63.100 -0.055 0.000 0.761 7 P CB 0.647 32.323 31.700 -0.040 0.000 0.795 8 G N 2.687 111.427 108.800 -0.101 0.000 2.212 8 G HA2 -0.276 3.684 3.960 0.000 0.000 0.266 8 G HA3 -0.276 3.684 3.960 0.000 0.000 0.266 8 G C 1.048 175.846 174.900 -0.169 0.000 0.978 8 G CA 0.137 45.155 45.100 -0.136 0.000 0.632 8 G HN 0.498 nan 8.290 nan 0.000 0.537 9 K N 0.450 120.765 120.400 -0.143 0.000 2.360 9 K HA 0.121 4.441 4.320 0.000 0.000 0.196 9 K C 1.288 177.798 176.600 -0.150 0.000 1.049 9 K CA 0.754 56.961 56.287 -0.134 0.000 1.049 9 K CB 0.111 32.559 32.500 -0.087 0.000 0.881 9 K HN 0.632 nan 8.250 nan 0.000 0.542 10 N N 1.628 120.234 118.700 -0.156 0.000 2.378 10 N HA 0.081 4.821 4.740 0.000 0.000 0.243 10 N C 0.062 175.454 175.510 -0.196 0.000 1.137 10 N CA -0.242 52.727 53.050 -0.134 0.000 0.862 10 N CB -0.506 37.933 38.487 -0.081 0.000 1.116 10 N HN 0.188 nan 8.380 nan 0.000 0.499 11 I N -4.189 116.197 120.570 -0.307 0.000 2.686 11 I HA 0.475 4.645 4.170 0.000 0.000 0.295 11 I C -2.151 173.697 176.117 -0.450 0.000 1.114 11 I CA -2.138 58.871 61.300 -0.486 0.000 1.038 11 I CB 2.335 39.763 38.000 -0.952 0.000 1.238 11 I HN -0.337 nan 8.210 nan 0.000 0.420 12 P HA 0.142 nan 4.420 nan 0.000 0.249 12 P C -0.547 176.731 177.300 -0.037 0.000 1.241 12 P CA 0.509 63.528 63.100 -0.136 0.000 0.781 12 P CB -0.439 31.245 31.700 -0.026 0.000 1.088 13 F N -2.007 117.873 119.950 -0.117 0.000 2.611 13 F HA 0.734 5.261 4.527 0.000 0.000 0.324 13 F C 0.093 175.844 175.800 -0.082 0.000 1.061 13 F CA -1.774 56.161 58.000 -0.107 0.000 0.954 13 F CB 0.699 39.613 39.000 -0.143 0.000 1.301 13 F HN -0.306 nan 8.300 nan 0.000 0.482 14 S N 0.336 116.080 115.700 0.073 0.000 2.554 14 S HA 0.527 4.997 4.470 0.000 0.000 0.278 14 S C 0.042 174.686 174.600 0.075 0.000 1.242 14 S CA -0.109 58.085 58.200 -0.010 0.000 1.051 14 S CB 1.424 64.624 63.200 -0.000 0.000 0.986 14 S HN 1.361 nan 8.310 nan 0.000 0.502 15 V N 1.911 121.824 119.914 -0.002 0.000 3.043 15 V HA 0.469 4.589 4.120 0.000 0.000 0.357 15 V C 1.329 177.412 176.094 -0.018 0.000 1.372 15 V CA 0.064 62.379 62.300 0.024 0.000 1.214 15 V CB -0.407 31.429 31.823 0.021 0.000 1.224 15 V HN 0.804 nan 8.190 nan 0.000 0.507 16 E N 2.091 122.282 120.200 -0.015 0.000 2.038 16 E HA -0.129 4.221 4.350 0.000 0.000 0.195 16 E C 1.116 177.704 176.600 -0.020 0.000 1.000 16 E CA 1.450 57.839 56.400 -0.018 0.000 0.803 16 E CB 0.021 29.717 29.700 -0.007 0.000 0.750 16 E HN 0.791 nan 8.360 nan 0.000 0.448 17 N N -0.406 118.288 118.700 -0.011 0.000 2.407 17 N HA 0.027 4.767 4.740 0.000 0.000 0.277 17 N C 0.347 175.803 175.510 -0.090 0.000 0.995 17 N CA -0.105 52.932 53.050 -0.021 0.000 0.903 17 N CB 1.010 39.523 38.487 0.044 0.000 1.218 17 N HN 0.105 nan 8.380 nan 0.000 0.487 18 K N 2.600 122.844 120.400 -0.261 0.000 2.283 18 K HA -0.037 4.283 4.320 0.000 0.000 0.202 18 K C 0.888 177.188 176.600 -0.500 0.000 1.048 18 K CA 0.725 56.749 56.287 -0.440 0.000 0.948 18 K CB 0.017 32.084 32.500 -0.722 0.000 0.742 18 K HN 0.519 nan 8.250 nan 0.000 0.458 19 W N 1.600 122.914 121.300 0.023 0.000 2.443 19 W HA 0.131 4.791 4.660 0.000 0.000 0.296 19 W C 2.650 179.183 176.519 0.023 0.000 1.202 19 W CA 0.073 57.429 57.345 0.019 0.000 1.312 19 W CB 0.004 29.473 29.460 0.014 0.000 1.120 19 W HN -0.006 nan 8.180 nan 0.000 0.536 20 R N 0.992 121.603 120.500 0.184 0.000 2.092 20 R HA -0.160 4.180 4.340 0.000 0.000 0.231 20 R C 2.102 178.449 176.300 0.079 0.000 1.119 20 R CA 1.416 57.589 56.100 0.122 0.000 0.970 20 R CB -0.777 29.580 30.300 0.094 0.000 0.864 20 R HN 0.245 nan 8.270 nan 0.000 0.440 21 L N 1.433 122.681 121.223 0.043 0.000 2.012 21 L HA -0.188 4.152 4.340 0.000 0.000 0.210 21 L C 2.255 179.138 176.870 0.022 0.000 1.073 21 L CA 1.646 56.502 54.840 0.027 0.000 0.748 21 L CB -0.804 41.259 42.059 0.006 0.000 0.891 21 L HN 0.261 nan 8.230 nan 0.000 0.431 22 L N -0.053 121.189 121.223 0.032 0.000 2.042 22 L HA -0.109 4.231 4.340 0.000 0.000 0.210 22 L C 2.533 179.462 176.870 0.097 0.000 1.076 22 L CA 2.062 56.943 54.840 0.069 0.000 0.749 22 L CB -1.092 41.045 42.059 0.129 0.000 0.893 22 L HN 0.338 nan 8.230 nan 0.000 0.432 23 A N -0.474 122.413 122.820 0.112 0.000 1.873 23 A HA -0.285 4.035 4.320 0.000 0.000 0.218 23 A C 2.247 179.876 177.584 0.075 0.000 1.193 23 A CA 2.466 54.560 52.037 0.095 0.000 0.629 23 A CB -0.632 18.425 19.000 0.094 0.000 0.826 23 A HN 0.504 nan 8.150 nan 0.000 0.447 24 M N -1.189 118.444 119.600 0.054 0.000 2.088 24 M HA -0.222 4.258 4.480 0.000 0.000 0.256 24 M C 2.425 178.745 176.300 0.034 0.000 1.071 24 M CA 1.966 57.280 55.300 0.023 0.000 1.097 24 M CB -1.179 31.405 32.600 -0.027 0.000 1.315 24 M HN 0.477 nan 8.290 nan 0.000 0.406 25 M N -1.238 118.387 119.600 0.042 0.000 2.254 25 M HA -0.130 4.350 4.480 0.000 0.000 0.265 25 M C 2.124 178.614 176.300 0.317 0.000 1.066 25 M CA 1.338 56.738 55.300 0.167 0.000 1.123 25 M CB -0.522 32.178 32.600 0.166 0.000 1.388 25 M HN 0.294 nan 8.290 nan 0.000 0.425 26 T N 1.160 115.827 114.554 0.188 0.000 2.777 26 T HA -0.062 4.288 4.350 0.000 0.000 0.266 26 T C 1.771 176.561 174.700 0.150 0.000 1.040 26 T CA 1.080 63.279 62.100 0.165 0.000 1.141 26 T CB -0.177 68.755 68.868 0.108 0.000 0.868 26 T HN 0.279 nan 8.240 nan 0.000 0.444 27 L N -0.239 121.055 121.223 0.118 0.000 2.017 27 L HA -0.037 4.303 4.340 0.000 0.000 0.208 27 L C 2.180 179.099 176.870 0.082 0.000 1.073 27 L CA 1.307 56.198 54.840 0.086 0.000 0.745 27 L CB -0.511 41.589 42.059 0.067 0.000 0.894 27 L HN 0.224 nan 8.230 nan 0.000 0.432 28 F N 0.492 120.402 119.950 -0.067 0.000 2.010 28 F HA -0.262 4.265 4.527 0.000 0.000 0.296 28 F C 2.211 177.905 175.800 -0.177 0.000 1.146 28 F CA 1.689 59.568 58.000 -0.201 0.000 1.181 28 F CB -0.603 38.150 39.000 -0.411 0.000 0.965 28 F HN -0.140 nan 8.300 nan 0.000 0.480 29 F N 0.281 120.263 119.950 0.053 0.000 2.234 29 F HA -0.010 4.517 4.527 0.000 0.000 0.299 29 F C 2.607 178.411 175.800 0.006 0.000 1.087 29 F CA 1.111 59.091 58.000 -0.034 0.000 1.340 29 F CB -1.198 37.828 39.000 0.043 0.000 1.031 29 F HN 0.119 nan 8.300 nan 0.000 0.500 30 G N -0.453 108.467 108.800 0.201 0.000 2.394 30 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 30 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 30 G C 1.764 176.763 174.900 0.165 0.000 1.165 30 G CA 0.862 46.076 45.100 0.190 0.000 0.784 30 G HN 0.418 nan 8.290 nan 0.000 0.535 31 S N 0.771 116.507 115.700 0.060 0.000 2.382 31 S HA 0.017 4.487 4.470 0.000 0.000 0.228 31 S C 2.433 177.038 174.600 0.009 0.000 1.027 31 S CA 1.601 59.805 58.200 0.006 0.000 0.991 31 S CB -0.784 62.382 63.200 -0.057 0.000 0.823 31 S HN 0.407 nan 8.310 nan 0.000 0.469 32 G N 0.564 109.346 108.800 -0.029 0.000 2.404 32 G HA2 -0.083 3.877 3.960 0.000 0.000 0.215 32 G HA3 -0.083 3.877 3.960 0.000 0.000 0.215 32 G C 1.178 176.161 174.900 0.138 0.000 1.174 32 G CA 0.634 45.727 45.100 -0.011 0.000 0.780 32 G HN 0.483 nan 8.290 nan 0.000 0.537 33 F N 2.383 122.381 119.950 0.079 0.000 2.161 33 F HA 0.013 4.540 4.527 0.000 0.000 0.300 33 F C 2.757 178.740 175.800 0.305 0.000 1.089 33 F CA 1.247 59.350 58.000 0.172 0.000 1.282 33 F CB -0.076 39.022 39.000 0.164 0.000 1.010 33 F HN 0.224 nan 8.300 nan 0.000 0.485 34 A N -0.194 122.821 122.820 0.324 0.000 1.930 34 A HA 0.100 4.420 4.320 0.000 0.000 0.215 34 A C 2.405 180.249 177.584 0.433 0.000 1.176 34 A CA 1.162 53.449 52.037 0.417 0.000 0.632 34 A CB -1.406 17.797 19.000 0.339 0.000 0.819 34 A HN 0.412 nan 8.150 nan 0.000 0.445 35 A N 0.759 123.704 122.820 0.208 0.000 1.884 35 A HA -0.151 4.169 4.320 0.000 0.000 0.219 35 A C 0.212 177.853 177.584 0.096 0.000 1.197 35 A CA 2.238 54.356 52.037 0.135 0.000 0.637 35 A CB -1.827 17.189 19.000 0.027 0.000 0.827 35 A HN 0.455 nan 8.150 nan 0.000 0.450 36 P HA -0.077 nan 4.420 nan 0.000 0.218 36 P C 0.969 178.086 177.300 -0.306 0.000 1.149 36 P CA 0.896 63.855 63.100 -0.235 0.000 0.817 36 P CB -0.175 31.270 31.700 -0.425 0.000 0.785 37 F N -2.000 117.888 119.950 -0.103 0.000 2.134 37 F HA -0.103 4.424 4.527 0.000 0.000 0.299 37 F C 2.002 177.663 175.800 -0.230 0.000 1.097 37 F CA 1.237 59.120 58.000 -0.195 0.000 1.264 37 F CB -1.403 37.429 39.000 -0.280 0.000 1.001 37 F HN -0.160 nan 8.300 nan 0.000 0.479 38 F N -0.018 120.007 119.950 0.124 0.000 2.259 38 F HA -0.072 4.455 4.527 0.000 0.000 0.298 38 F C 2.228 178.064 175.800 0.060 0.000 1.088 38 F CA 0.827 58.877 58.000 0.083 0.000 1.358 38 F CB -0.820 38.217 39.000 0.062 0.000 1.040 38 F HN -0.089 nan 8.300 nan 0.000 0.505 39 I N -1.067 119.592 120.570 0.148 0.000 2.353 39 I HA -0.209 3.961 4.170 0.000 0.000 0.248 39 I C 2.196 178.369 176.117 0.094 0.000 1.119 39 I CA 0.674 62.034 61.300 0.100 0.000 1.417 39 I CB -0.571 37.443 38.000 0.023 0.000 1.078 39 I HN -0.087 nan 8.210 nan 0.000 0.421 40 V N 1.250 121.166 119.914 0.002 0.000 2.427 40 V HA -0.270 3.850 4.120 0.000 0.000 0.248 40 V C 2.682 178.772 176.094 -0.007 0.000 1.051 40 V CA 2.012 64.294 62.300 -0.030 0.000 1.048 40 V CB -0.787 30.974 31.823 -0.105 0.000 0.666 40 V HN 0.449 nan 8.190 nan 0.000 0.456 41 R N 0.083 120.578 120.500 -0.008 0.000 2.080 41 R HA -0.279 4.061 4.340 0.000 0.000 0.236 41 R C 2.408 178.737 176.300 0.048 0.000 1.137 41 R CA 2.525 58.618 56.100 -0.011 0.000 0.943 41 R CB -0.683 29.576 30.300 -0.068 0.000 0.846 41 R HN 0.690 nan 8.270 nan 0.000 0.431 42 H N 0.177 119.260 119.070 0.022 0.000 2.321 42 H HA -0.155 4.401 4.556 0.000 0.000 0.295 42 H C 2.038 177.370 175.328 0.007 0.000 1.102 42 H CA 2.413 58.478 56.048 0.029 0.000 1.266 42 H CB 0.002 29.790 29.762 0.043 0.000 1.363 42 H HN 0.318 nan 8.280 nan 0.000 0.492 43 Q N 0.086 119.859 119.800 -0.046 0.000 2.046 43 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 43 Q C 2.719 178.654 176.000 -0.110 0.000 0.975 43 Q CA 1.534 57.275 55.803 -0.103 0.000 0.836 43 Q CB -0.190 28.543 28.738 -0.008 0.000 0.896 43 Q HN 0.553 nan 8.270 nan 0.000 0.428 44 L N 0.335 121.517 121.223 -0.069 0.000 2.191 44 L HA -0.138 4.202 4.340 0.000 0.000 0.212 44 L C 2.216 179.044 176.870 -0.071 0.000 1.103 44 L CA 0.642 55.446 54.840 -0.061 0.000 0.769 44 L CB -0.465 41.569 42.059 -0.042 0.000 0.908 44 L HN 0.139 nan 8.230 nan 0.000 0.438 45 L N -0.483 120.688 121.223 -0.088 0.000 2.622 45 L HA -0.098 4.242 4.340 0.000 0.000 0.233 45 L C 2.219 179.024 176.870 -0.108 0.000 1.156 45 L CA 0.802 55.594 54.840 -0.080 0.000 0.866 45 L CB -0.234 41.794 42.059 -0.053 0.000 0.980 45 L HN 0.298 nan 8.230 nan 0.000 0.448 46 K N -0.204 120.106 120.400 -0.150 0.000 2.159 46 K HA 0.071 4.391 4.320 0.000 0.000 0.210 46 K C 0.867 177.417 176.600 -0.084 0.000 1.026 46 K CA 0.540 56.740 56.287 -0.146 0.000 0.959 46 K CB 0.521 32.894 32.500 -0.213 0.000 0.890 46 K HN -0.045 nan 8.250 nan 0.000 0.459 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 47 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543