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_L 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 0.000 175.288 175.328 -0.067 0.000 0.993 2 H CA 0.000 55.870 56.048 -0.296 0.000 1.023 2 H CB 0.000 29.636 29.762 -0.211 0.000 1.292 3 Y N 0.697 121.046 120.300 0.083 0.000 2.488 3 Y HA 0.234 4.784 4.550 0.000 0.000 0.325 3 Y C 0.907 176.871 175.900 0.107 0.000 1.204 3 Y CA -0.765 57.332 58.100 -0.004 0.000 1.229 3 Y CB 0.656 39.030 38.460 -0.144 0.000 1.274 3 Y HN 0.345 nan 8.280 nan 0.000 0.493 4 E N 1.455 121.779 120.200 0.207 0.000 2.398 4 E HA 0.096 4.446 4.350 0.000 0.000 0.263 4 E C -0.770 175.893 176.600 0.105 0.000 1.046 4 E CA 0.070 56.537 56.400 0.112 0.000 0.908 4 E CB 0.664 30.388 29.700 0.041 0.000 0.963 4 E HN 0.620 nan 8.360 nan 0.000 0.431 5 E N -0.416 119.827 120.200 0.072 0.000 2.299 5 E HA 0.646 4.996 4.350 0.000 0.000 0.265 5 E C -0.229 176.378 176.600 0.012 0.000 0.911 5 E CA -0.740 55.691 56.400 0.051 0.000 0.789 5 E CB 2.022 31.759 29.700 0.062 0.000 1.246 5 E HN 0.615 nan 8.360 nan 0.000 0.427 6 G N 1.453 110.253 108.800 -0.000 0.000 2.541 6 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 6 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 6 G C -2.911 171.971 174.900 -0.030 0.000 1.286 6 G CA -1.341 43.752 45.100 -0.012 0.000 0.894 6 G HN 0.369 nan 8.290 nan 0.000 0.575 7 P HA 0.374 nan 4.420 nan 0.000 0.265 7 P C 1.144 178.407 177.300 -0.061 0.000 1.193 7 P CA 2.129 65.204 63.100 -0.040 0.000 0.765 7 P CB 0.698 32.380 31.700 -0.029 0.000 0.823 8 G N 2.253 110.998 108.800 -0.092 0.000 2.205 8 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 8 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 8 G C 0.991 175.792 174.900 -0.164 0.000 0.980 8 G CA 0.130 45.152 45.100 -0.130 0.000 0.632 8 G HN 0.503 nan 8.290 nan 0.000 0.533 9 K N 0.189 120.508 120.400 -0.134 0.000 2.450 9 K HA 0.136 4.456 4.320 0.000 0.000 0.206 9 K C 1.185 177.707 176.600 -0.130 0.000 1.148 9 K CA 0.660 56.874 56.287 -0.121 0.000 1.014 9 K CB 0.103 32.567 32.500 -0.060 0.000 0.966 9 K HN 0.577 nan 8.250 nan 0.000 0.566 10 N N 1.999 120.624 118.700 -0.126 0.000 2.466 10 N HA 0.071 4.811 4.740 0.000 0.000 0.251 10 N C 0.141 175.553 175.510 -0.164 0.000 1.164 10 N CA -0.173 52.811 53.050 -0.110 0.000 0.888 10 N CB -0.553 37.899 38.487 -0.058 0.000 1.177 10 N HN 0.223 nan 8.380 nan 0.000 0.498 11 I N -4.763 115.647 120.570 -0.266 0.000 2.894 11 I HA 0.474 4.644 4.170 0.000 0.000 0.302 11 I C -2.113 173.778 176.117 -0.377 0.000 1.188 11 I CA -2.091 58.978 61.300 -0.386 0.000 1.014 11 I CB 2.251 39.762 38.000 -0.815 0.000 1.242 11 I HN -0.354 nan 8.210 nan 0.000 0.430 12 P HA 0.111 nan 4.420 nan 0.000 0.241 12 P C -0.247 177.028 177.300 -0.043 0.000 1.191 12 P CA 0.726 63.765 63.100 -0.102 0.000 0.771 12 P CB -0.216 31.481 31.700 -0.006 0.000 0.929 13 F N -1.742 118.135 119.950 -0.121 0.000 2.556 13 F HA 0.737 5.264 4.527 0.000 0.000 0.327 13 F C 0.315 176.064 175.800 -0.085 0.000 1.059 13 F CA -1.719 56.213 58.000 -0.113 0.000 0.953 13 F CB 0.709 39.618 39.000 -0.152 0.000 1.227 13 F HN -0.364 nan 8.300 nan 0.000 0.478 14 S N 0.361 116.074 115.700 0.022 0.000 2.562 14 S HA 0.489 4.959 4.470 0.000 0.000 0.275 14 S C 0.102 174.728 174.600 0.042 0.000 1.281 14 S CA -0.239 57.938 58.200 -0.039 0.000 1.045 14 S CB 1.244 64.443 63.200 -0.001 0.000 0.962 14 S HN 1.174 nan 8.310 nan 0.000 0.503 15 V N 2.383 122.276 119.914 -0.035 0.000 2.988 15 V HA 0.498 4.618 4.120 0.000 0.000 0.356 15 V C 1.068 177.144 176.094 -0.029 0.000 1.380 15 V CA -0.024 62.278 62.300 0.002 0.000 1.184 15 V CB 0.056 31.874 31.823 -0.008 0.000 1.204 15 V HN 0.765 nan 8.190 nan 0.000 0.530 16 E N 1.857 122.042 120.200 -0.024 0.000 2.106 16 E HA -0.045 4.305 4.350 0.000 0.000 0.192 16 E C 0.998 177.585 176.600 -0.022 0.000 0.984 16 E CA 1.097 57.483 56.400 -0.023 0.000 0.806 16 E CB 0.096 29.789 29.700 -0.013 0.000 0.750 16 E HN 0.770 nan 8.360 nan 0.000 0.458 17 N N -0.150 118.541 118.700 -0.015 0.000 2.399 17 N HA 0.035 4.775 4.740 0.000 0.000 0.280 17 N C 0.349 175.801 175.510 -0.096 0.000 1.008 17 N CA -0.131 52.906 53.050 -0.023 0.000 0.894 17 N CB 1.107 39.625 38.487 0.051 0.000 1.273 17 N HN 0.109 nan 8.380 nan 0.000 0.486 18 K N 2.606 122.836 120.400 -0.284 0.000 2.211 18 K HA -0.055 4.265 4.320 0.000 0.000 0.203 18 K C 0.922 177.226 176.600 -0.494 0.000 1.050 18 K CA 0.910 56.919 56.287 -0.463 0.000 0.945 18 K CB -0.028 32.046 32.500 -0.709 0.000 0.732 18 K HN 0.509 nan 8.250 nan 0.000 0.451 19 W N 1.455 122.771 121.300 0.027 0.000 2.443 19 W HA 0.153 4.813 4.660 0.000 0.000 0.296 19 W C 2.658 179.193 176.519 0.027 0.000 1.202 19 W CA 0.091 57.450 57.345 0.024 0.000 1.312 19 W CB -0.096 29.375 29.460 0.018 0.000 1.120 19 W HN -0.022 nan 8.180 nan 0.000 0.536 20 R N 0.720 121.349 120.500 0.216 0.000 2.091 20 R HA -0.202 4.138 4.340 0.000 0.000 0.238 20 R C 2.179 178.533 176.300 0.090 0.000 1.136 20 R CA 1.672 57.851 56.100 0.132 0.000 0.959 20 R CB -0.718 29.640 30.300 0.098 0.000 0.856 20 R HN 0.186 nan 8.270 nan 0.000 0.437 21 L N 0.988 122.244 121.223 0.054 0.000 2.012 21 L HA -0.198 4.142 4.340 0.000 0.000 0.210 21 L C 2.118 179.011 176.870 0.038 0.000 1.073 21 L CA 1.600 56.465 54.840 0.042 0.000 0.748 21 L CB -0.689 41.383 42.059 0.022 0.000 0.891 21 L HN 0.233 nan 8.230 nan 0.000 0.431 22 L N 0.001 121.253 121.223 0.049 0.000 2.013 22 L HA -0.191 4.149 4.340 0.000 0.000 0.212 22 L C 2.569 179.507 176.870 0.114 0.000 1.073 22 L CA 2.241 57.137 54.840 0.093 0.000 0.753 22 L CB -1.214 40.949 42.059 0.174 0.000 0.890 22 L HN 0.346 nan 8.230 nan 0.000 0.432 23 A N -1.107 121.788 122.820 0.125 0.000 1.917 23 A HA -0.252 4.068 4.320 0.000 0.000 0.219 23 A C 2.238 179.869 177.584 0.078 0.000 1.182 23 A CA 2.304 54.401 52.037 0.101 0.000 0.633 23 A CB -0.531 18.527 19.000 0.097 0.000 0.819 23 A HN 0.500 nan 8.150 nan 0.000 0.448 24 M N -1.289 118.345 119.600 0.057 0.000 2.123 24 M HA 0.006 4.486 4.480 0.000 0.000 0.263 24 M C 2.355 178.666 176.300 0.018 0.000 1.069 24 M CA 1.376 56.690 55.300 0.022 0.000 1.133 24 M CB -1.071 31.523 32.600 -0.011 0.000 1.356 24 M HN 0.457 nan 8.290 nan 0.000 0.415 25 M N -0.878 118.736 119.600 0.024 0.000 2.159 25 M HA -0.186 4.294 4.480 0.000 0.000 0.263 25 M C 2.089 178.569 176.300 0.301 0.000 1.063 25 M CA 1.526 56.905 55.300 0.133 0.000 1.110 25 M CB -0.736 31.957 32.600 0.156 0.000 1.374 25 M HN 0.249 nan 8.290 nan 0.000 0.411 26 T N 1.252 115.924 114.554 0.197 0.000 2.684 26 T HA -0.134 4.216 4.350 0.000 0.000 0.267 26 T C 1.767 176.558 174.700 0.152 0.000 1.036 26 T CA 1.260 63.463 62.100 0.171 0.000 1.148 26 T CB -0.286 68.652 68.868 0.117 0.000 0.863 26 T HN 0.308 nan 8.240 nan 0.000 0.436 27 L N -0.369 120.924 121.223 0.117 0.000 2.083 27 L HA -0.045 4.295 4.340 0.000 0.000 0.209 27 L C 2.201 179.123 176.870 0.087 0.000 1.083 27 L CA 1.279 56.171 54.840 0.087 0.000 0.752 27 L CB -0.433 41.666 42.059 0.067 0.000 0.899 27 L HN 0.249 nan 8.230 nan 0.000 0.433 28 F N 0.077 119.974 119.950 -0.088 0.000 2.094 28 F HA -0.143 4.384 4.527 0.000 0.000 0.291 28 F C 2.161 177.823 175.800 -0.231 0.000 1.109 28 F CA 1.283 59.145 58.000 -0.229 0.000 1.221 28 F CB -0.507 38.229 39.000 -0.441 0.000 1.014 28 F HN -0.156 nan 8.300 nan 0.000 0.473 29 F N 0.686 120.674 119.950 0.063 0.000 2.102 29 F HA -0.043 4.484 4.527 0.000 0.000 0.298 29 F C 2.748 178.563 175.800 0.024 0.000 1.105 29 F CA 1.346 59.339 58.000 -0.013 0.000 1.239 29 F CB -1.320 37.721 39.000 0.068 0.000 0.991 29 F HN 0.102 nan 8.300 nan 0.000 0.474 30 G N -0.273 108.674 108.800 0.246 0.000 2.442 30 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 30 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 30 G C 1.744 176.742 174.900 0.164 0.000 1.141 30 G CA 1.273 46.498 45.100 0.207 0.000 0.763 30 G HN 0.458 nan 8.290 nan 0.000 0.554 31 S N 0.695 116.427 115.700 0.054 0.000 2.383 31 S HA 0.052 4.522 4.470 0.000 0.000 0.227 31 S C 2.470 177.075 174.600 0.009 0.000 1.026 31 S CA 1.486 59.689 58.200 0.004 0.000 0.981 31 S CB -0.878 62.285 63.200 -0.060 0.000 0.818 31 S HN 0.463 nan 8.310 nan 0.000 0.472 32 G N 1.072 109.849 108.800 -0.037 0.000 2.480 32 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 32 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 32 G C 1.202 176.179 174.900 0.128 0.000 1.200 32 G CA 0.933 46.024 45.100 -0.015 0.000 0.782 32 G HN 0.497 nan 8.290 nan 0.000 0.554 33 F N 2.316 122.320 119.950 0.089 0.000 2.161 33 F HA 0.008 4.535 4.527 0.000 0.000 0.300 33 F C 2.749 178.734 175.800 0.309 0.000 1.089 33 F CA 1.434 59.541 58.000 0.180 0.000 1.282 33 F CB -0.048 39.060 39.000 0.180 0.000 1.010 33 F HN 0.228 nan 8.300 nan 0.000 0.485 34 A N -0.415 122.584 122.820 0.297 0.000 1.975 34 A HA 0.205 4.525 4.320 0.000 0.000 0.215 34 A C 2.342 180.145 177.584 0.364 0.000 1.170 34 A CA 0.913 53.189 52.037 0.399 0.000 0.656 34 A CB -1.277 17.934 19.000 0.352 0.000 0.821 34 A HN 0.398 nan 8.150 nan 0.000 0.449 35 A N 1.042 123.957 122.820 0.159 0.000 1.884 35 A HA -0.124 4.196 4.320 0.000 0.000 0.219 35 A C 0.237 177.857 177.584 0.059 0.000 1.197 35 A CA 2.163 54.262 52.037 0.102 0.000 0.637 35 A CB -1.831 17.170 19.000 0.002 0.000 0.827 35 A HN 0.439 nan 8.150 nan 0.000 0.450 36 P HA -0.142 nan 4.420 nan 0.000 0.216 36 P C 1.059 178.170 177.300 -0.315 0.000 1.150 36 P CA 1.157 64.096 63.100 -0.268 0.000 0.837 36 P CB -0.247 31.176 31.700 -0.463 0.000 0.786 37 F N -1.941 117.935 119.950 -0.124 0.000 2.120 37 F HA -0.193 4.334 4.527 0.000 0.000 0.300 37 F C 2.024 177.672 175.800 -0.253 0.000 1.095 37 F CA 1.307 59.182 58.000 -0.208 0.000 1.249 37 F CB -1.489 37.345 39.000 -0.277 0.000 0.995 37 F HN -0.132 nan 8.300 nan 0.000 0.480 38 F N -0.352 119.662 119.950 0.107 0.000 2.367 38 F HA -0.018 4.509 4.527 0.000 0.000 0.298 38 F C 2.190 178.018 175.800 0.047 0.000 1.094 38 F CA 0.699 58.741 58.000 0.070 0.000 1.409 38 F CB -0.683 38.349 39.000 0.053 0.000 1.064 38 F HN -0.095 nan 8.300 nan 0.000 0.528 39 I N -1.076 119.571 120.570 0.128 0.000 2.233 39 I HA -0.218 3.952 4.170 0.000 0.000 0.243 39 I C 2.276 178.439 176.117 0.075 0.000 1.093 39 I CA 0.630 61.980 61.300 0.085 0.000 1.380 39 I CB -0.587 37.420 38.000 0.011 0.000 1.067 39 I HN -0.136 nan 8.210 nan 0.000 0.413 40 V N 1.086 120.994 119.914 -0.010 0.000 2.250 40 V HA -0.377 3.743 4.120 0.000 0.000 0.250 40 V C 2.675 178.765 176.094 -0.007 0.000 1.060 40 V CA 2.321 64.601 62.300 -0.033 0.000 1.030 40 V CB -0.823 30.946 31.823 -0.090 0.000 0.643 40 V HN 0.431 nan 8.190 nan 0.000 0.445 41 R N -0.759 119.733 120.500 -0.013 0.000 2.094 41 R HA -0.278 4.062 4.340 0.000 0.000 0.239 41 R C 2.411 178.747 176.300 0.060 0.000 1.137 41 R CA 2.443 58.539 56.100 -0.006 0.000 0.943 41 R CB -0.570 29.694 30.300 -0.060 0.000 0.850 41 R HN 0.738 nan 8.270 nan 0.000 0.433 42 H N 0.294 119.379 119.070 0.026 0.000 2.292 42 H HA -0.193 4.363 4.556 0.000 0.000 0.292 42 H C 2.099 177.432 175.328 0.009 0.000 1.100 42 H CA 2.515 58.581 56.048 0.030 0.000 1.238 42 H CB -0.062 29.723 29.762 0.039 0.000 1.355 42 H HN 0.262 nan 8.280 nan 0.000 0.484 43 Q N 0.020 119.802 119.800 -0.030 0.000 2.046 43 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 43 Q C 2.858 178.799 176.000 -0.098 0.000 0.975 43 Q CA 1.427 57.170 55.803 -0.099 0.000 0.836 43 Q CB -0.339 28.392 28.738 -0.011 0.000 0.896 43 Q HN 0.526 nan 8.270 nan 0.000 0.428 44 L N 0.374 121.563 121.223 -0.057 0.000 2.012 44 L HA -0.191 4.149 4.340 0.000 0.000 0.210 44 L C 2.244 179.079 176.870 -0.059 0.000 1.073 44 L CA 0.965 55.775 54.840 -0.050 0.000 0.748 44 L CB -0.485 41.553 42.059 -0.034 0.000 0.891 44 L HN 0.184 nan 8.230 nan 0.000 0.431 45 L N -0.550 120.636 121.223 -0.063 0.000 2.675 45 L HA -0.122 4.218 4.340 0.000 0.000 0.238 45 L C 2.109 178.923 176.870 -0.093 0.000 1.155 45 L CA 0.494 55.300 54.840 -0.057 0.000 0.881 45 L CB -0.253 41.791 42.059 -0.025 0.000 1.008 45 L HN 0.264 nan 8.230 nan 0.000 0.443 46 K N 0.166 120.484 120.400 -0.137 0.000 2.183 46 K HA 0.083 4.403 4.320 0.000 0.000 0.218 46 K C 0.767 177.314 176.600 -0.089 0.000 1.025 46 K CA 0.408 56.601 56.287 -0.157 0.000 0.944 46 K CB 0.515 32.873 32.500 -0.236 0.000 0.936 46 K HN -0.044 nan 8.250 nan 0.000 0.460 47 K N 0.000 120.353 120.400 -0.079 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543