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 1v55_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.848 118.403 114.554 0.002 0.000 2.885 2 T HA 0.964 5.314 4.350 -0.000 0.000 0.285 2 T C -0.589 174.113 174.700 0.002 0.000 1.019 2 T CA -0.154 61.947 62.100 0.002 0.000 1.010 2 T CB 1.958 70.827 68.868 0.001 0.000 1.022 2 T HN 1.029 nan 8.240 nan 0.000 0.466 3 A N 2.433 125.254 122.820 0.002 0.000 2.566 3 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 3 A C -0.418 177.167 177.584 0.002 0.000 1.112 3 A CA -1.255 50.783 52.037 0.002 0.000 0.707 3 A CB 1.394 20.395 19.000 0.002 0.000 1.302 3 A HN 1.093 nan 8.150 nan 0.000 0.409 4 K N 0.505 120.906 120.400 0.002 0.000 2.090 4 K HA 0.606 4.926 4.320 -0.000 0.000 0.250 4 K C -2.478 174.122 176.600 0.001 0.000 1.004 4 K CA -1.298 54.989 56.287 0.001 0.000 0.919 4 K CB -0.429 32.072 32.500 0.001 0.000 1.045 4 K HN 0.360 nan 8.250 nan 0.000 0.471 5 P HA -0.005 nan 4.420 nan 0.000 0.268 5 P C -0.892 176.408 177.300 0.001 0.000 1.208 5 P CA -0.212 62.888 63.100 0.000 0.000 0.777 5 P CB 0.289 31.989 31.700 0.000 0.000 0.875 6 A N 2.491 125.312 122.820 0.001 0.000 2.567 6 A HA -0.058 4.262 4.320 -0.000 0.000 0.240 6 A C 1.327 178.911 177.584 0.001 0.000 1.053 6 A CA 0.299 52.337 52.037 0.001 0.000 0.755 6 A CB -0.165 18.835 19.000 0.001 0.000 0.978 6 A HN 0.561 nan 8.150 nan 0.000 0.507 7 K N 0.672 121.072 120.400 0.001 0.000 2.155 7 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 7 K C 0.389 176.989 176.600 0.001 0.000 1.052 7 K CA 1.672 57.960 56.287 0.001 0.000 0.948 7 K CB 0.022 32.523 32.500 0.002 0.000 0.728 7 K HN 0.898 nan 8.250 nan 0.000 0.448 8 T N 0.024 114.578 114.554 0.001 0.000 3.418 8 T HA 0.314 4.664 4.350 -0.000 0.000 0.315 8 T C -2.763 171.937 174.700 0.001 0.000 1.447 8 T CA -1.821 60.279 62.100 0.001 0.000 1.641 8 T CB 0.916 69.785 68.868 0.002 0.000 0.904 8 T HN -0.195 nan 8.240 nan 0.000 0.640 9 P HA 0.150 nan 4.420 nan 0.000 0.264 9 P C -0.235 177.064 177.300 -0.002 0.000 1.173 9 P CA 0.220 63.319 63.100 -0.001 0.000 0.761 9 P CB 0.324 32.022 31.700 -0.002 0.000 0.794 10 T N 1.649 116.201 114.554 -0.003 0.000 2.874 10 T HA 0.323 4.673 4.350 -0.000 0.000 0.321 10 T C 0.353 175.049 174.700 -0.007 0.000 1.075 10 T CA -0.658 61.440 62.100 -0.004 0.000 0.966 10 T CB 0.122 68.988 68.868 -0.003 0.000 1.001 10 T HN 0.451 nan 8.240 nan 0.000 0.476 11 S N 3.774 119.469 115.700 -0.008 0.000 2.589 11 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 11 S C -1.698 172.894 174.600 -0.013 0.000 1.342 11 S CA -0.999 57.195 58.200 -0.010 0.000 1.005 11 S CB 0.531 63.726 63.200 -0.009 0.000 0.909 11 S HN 0.230 nan 8.310 nan 0.000 0.555 12 P HA -0.089 nan 4.420 nan 0.000 0.218 12 P C 1.574 178.860 177.300 -0.024 0.000 1.148 12 P CA 1.004 64.092 63.100 -0.021 0.000 0.822 12 P CB 0.092 31.781 31.700 -0.019 0.000 0.784 13 K N 0.183 120.571 120.400 -0.020 0.000 2.057 13 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 13 K C 1.913 178.501 176.600 -0.021 0.000 1.050 13 K CA 1.550 57.825 56.287 -0.020 0.000 0.935 13 K CB -0.416 32.075 32.500 -0.015 0.000 0.715 13 K HN 0.228 nan 8.250 nan 0.000 0.439 14 E N 0.337 120.527 120.200 -0.017 0.000 2.110 14 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 14 E C 2.179 178.768 176.600 -0.019 0.000 0.988 14 E CA 1.049 57.441 56.400 -0.014 0.000 0.804 14 E CB 0.038 29.732 29.700 -0.009 0.000 0.745 14 E HN 0.370 nan 8.360 nan 0.000 0.458 15 Q N 0.041 119.827 119.800 -0.024 0.000 2.119 15 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 15 Q C 2.219 178.188 176.000 -0.052 0.000 0.972 15 Q CA 1.128 56.912 55.803 -0.032 0.000 0.847 15 Q CB -0.096 28.623 28.738 -0.032 0.000 0.903 15 Q HN 0.219 nan 8.270 nan 0.000 0.433 16 A N 0.937 123.724 122.820 -0.055 0.000 1.933 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 16 A C 2.011 179.554 177.584 -0.069 0.000 1.175 16 A CA 1.066 53.058 52.037 -0.075 0.000 0.628 16 A CB -0.549 18.415 19.000 -0.060 0.000 0.814 16 A HN 0.286 nan 8.150 nan 0.000 0.444 17 I N -0.477 120.068 120.570 -0.042 0.000 2.202 17 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 17 I C 2.743 178.848 176.117 -0.019 0.000 1.091 17 I CA 1.155 62.440 61.300 -0.026 0.000 1.368 17 I CB -0.729 37.263 38.000 -0.014 0.000 1.058 17 I HN 0.393 nan 8.210 nan 0.000 0.410 18 G N 1.059 109.849 108.800 -0.016 0.000 2.418 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 18 G C 1.671 176.572 174.900 0.001 0.000 1.158 18 G CA 0.636 45.737 45.100 0.003 0.000 0.771 18 G HN 0.236 nan 8.290 nan 0.000 0.545 19 L N 1.054 122.243 121.223 -0.057 0.000 1.994 19 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 19 L C 2.995 179.762 176.870 -0.172 0.000 1.071 19 L CA 2.432 57.184 54.840 -0.147 0.000 0.745 19 L CB -0.635 41.257 42.059 -0.278 0.000 0.892 19 L HN 0.175 nan 8.230 nan 0.000 0.431 20 S N -1.160 114.454 115.700 -0.144 0.000 2.356 20 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 20 S C 1.953 176.588 174.600 0.057 0.000 1.032 20 S CA 1.445 59.603 58.200 -0.071 0.000 1.005 20 S CB -0.465 62.703 63.200 -0.055 0.000 0.867 20 S HN 0.339 nan 8.310 nan 0.000 0.449 21 V N 1.651 121.599 119.914 0.056 0.000 2.343 21 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 21 V C 2.511 178.700 176.094 0.157 0.000 1.051 21 V CA 2.061 64.413 62.300 0.088 0.000 1.036 21 V CB -1.267 30.593 31.823 0.060 0.000 0.654 21 V HN 0.509 nan 8.190 nan 0.000 0.451 22 T N -0.216 114.452 114.554 0.190 0.000 2.674 22 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 22 T C 1.705 176.651 174.700 0.409 0.000 1.039 22 T CA 1.762 64.037 62.100 0.291 0.000 1.150 22 T CB -0.427 68.601 68.868 0.268 0.000 0.864 22 T HN 0.404 nan 8.240 nan 0.000 0.427 23 F N 0.856 120.841 119.950 0.058 0.000 2.126 23 F HA -0.050 4.477 4.527 0.000 0.000 0.299 23 F C 2.179 178.053 175.800 0.124 0.000 1.096 23 F CA 0.627 58.650 58.000 0.039 0.000 1.255 23 F CB -0.329 38.670 39.000 -0.001 0.000 0.997 23 F HN 0.076 nan 8.300 nan 0.000 0.479 24 L N -0.301 121.101 121.223 0.298 0.000 2.141 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 24 L C 2.583 179.561 176.870 0.179 0.000 1.094 24 L CA 1.379 56.337 54.840 0.197 0.000 0.763 24 L CB -0.777 41.363 42.059 0.135 0.000 0.908 24 L HN 0.183 nan 8.230 nan 0.000 0.437 25 S N -0.783 115.043 115.700 0.209 0.000 2.447 25 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 25 S C 1.727 176.383 174.600 0.093 0.000 1.006 25 S CA 0.802 59.082 58.200 0.133 0.000 0.957 25 S CB -0.474 62.796 63.200 0.116 0.000 0.773 25 S HN 0.273 nan 8.310 nan 0.000 0.507 26 F N 1.361 121.323 119.950 0.021 0.000 2.220 26 F HA 0.403 4.930 4.527 0.000 0.000 0.290 26 F C 2.125 177.931 175.800 0.010 0.000 1.080 26 F CA 0.378 58.376 58.000 -0.004 0.000 1.318 26 F CB -0.343 38.621 39.000 -0.061 0.000 1.063 26 F HN 0.121 nan 8.300 nan 0.000 0.498 27 L N -0.628 120.735 121.223 0.233 0.000 2.109 27 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 27 L C 2.249 179.201 176.870 0.136 0.000 1.086 27 L CA 0.857 55.789 54.840 0.153 0.000 0.760 27 L CB -0.725 41.410 42.059 0.127 0.000 0.910 27 L HN 0.150 nan 8.230 nan 0.000 0.437 28 L N -0.142 121.156 121.223 0.125 0.000 1.976 28 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 28 L C 0.059 177.019 176.870 0.150 0.000 1.071 28 L CA 1.579 56.489 54.840 0.117 0.000 0.746 28 L CB -2.009 40.096 42.059 0.077 0.000 0.890 28 L HN 0.196 nan 8.230 nan 0.000 0.432 29 P HA -0.175 nan 4.420 nan 0.000 0.215 29 P C 1.497 178.936 177.300 0.232 0.000 1.157 29 P CA 1.843 65.020 63.100 0.128 0.000 0.868 29 P CB -0.028 31.692 31.700 0.034 0.000 0.788 30 A N -0.216 122.706 122.820 0.169 0.000 1.902 30 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 30 A C 2.510 180.220 177.584 0.211 0.000 1.181 30 A CA 2.109 54.250 52.037 0.174 0.000 0.623 30 A CB -1.924 17.152 19.000 0.127 0.000 0.818 30 A HN 0.277 nan 8.150 nan 0.000 0.443 31 G N -1.676 107.246 108.800 0.203 0.000 2.440 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 31 G C 1.386 176.453 174.900 0.278 0.000 1.154 31 G CA 1.101 46.320 45.100 0.197 0.000 0.767 31 G HN 0.683 nan 8.290 nan 0.000 0.552 32 W N 1.024 122.413 121.300 0.149 0.000 2.333 32 W HA -0.137 4.523 4.660 -0.000 0.000 0.316 32 W C 2.576 179.334 176.519 0.398 0.000 1.215 32 W CA 2.084 59.578 57.345 0.248 0.000 1.278 32 W CB -0.496 29.077 29.460 0.188 0.000 1.154 32 W HN 0.039 nan 8.180 nan 0.000 0.486 33 V N 0.702 120.921 119.914 0.508 0.000 2.287 33 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 33 V C 2.275 178.503 176.094 0.223 0.000 1.053 33 V CA 1.836 64.367 62.300 0.385 0.000 1.027 33 V CB -1.237 30.819 31.823 0.387 0.000 0.646 33 V HN 0.151 nan 8.190 nan 0.000 0.447 34 L N -1.125 120.203 121.223 0.174 0.000 2.083 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 34 L C 2.245 179.108 176.870 -0.012 0.000 1.083 34 L CA 1.877 56.768 54.840 0.085 0.000 0.752 34 L CB -1.168 40.947 42.059 0.093 0.000 0.899 34 L HN 0.502 nan 8.230 nan 0.000 0.433 35 Y N -0.148 120.058 120.300 -0.156 0.000 2.200 35 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 35 Y C 2.155 177.732 175.900 -0.537 0.000 1.137 35 Y CA 1.810 59.715 58.100 -0.325 0.000 1.163 35 Y CB -0.251 37.981 38.460 -0.380 0.000 0.988 35 Y HN 0.345 nan 8.280 nan 0.000 0.518 36 H N -0.067 118.751 119.070 -0.420 0.000 2.536 36 H HA 0.100 4.656 4.556 -0.000 0.000 0.276 36 H C 1.963 176.685 175.328 -1.011 0.000 1.019 36 H CA 0.260 55.829 56.048 -0.798 0.000 1.159 36 H CB -0.120 28.970 29.762 -1.120 0.000 1.373 36 H HN 0.361 nan 8.280 nan 0.000 0.584 37 L N 0.058 121.004 121.223 -0.463 0.000 2.021 37 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 37 L C 1.671 178.396 176.870 -0.243 0.000 1.074 37 L CA 1.713 56.412 54.840 -0.234 0.000 0.760 37 L CB -0.112 41.892 42.059 -0.090 0.000 0.889 37 L HN 0.348 nan 8.230 nan 0.000 0.433 38 D N -0.597 119.638 120.400 -0.276 0.000 2.178 38 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 38 D C 1.777 177.962 176.300 -0.190 0.000 0.980 38 D CA 0.733 54.615 54.000 -0.197 0.000 0.842 38 D CB -0.016 40.665 40.800 -0.199 0.000 0.948 38 D HN 0.281 nan 8.370 nan 0.000 0.472 39 N N -0.915 117.597 118.700 -0.313 0.000 2.309 39 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 39 N C 1.231 176.680 175.510 -0.103 0.000 1.018 39 N CA 0.776 53.681 53.050 -0.242 0.000 0.876 39 N CB -0.231 38.069 38.487 -0.313 0.000 0.972 39 N HN 0.482 nan 8.380 nan 0.000 0.434 40 Y N 0.902 121.177 120.300 -0.042 0.000 2.262 40 Y HA 0.101 4.651 4.550 -0.000 0.000 0.295 40 Y C 2.134 178.020 175.900 -0.024 0.000 1.121 40 Y CA 0.082 58.163 58.100 -0.030 0.000 1.144 40 Y CB 0.025 38.468 38.460 -0.030 0.000 1.043 40 Y HN -0.127 nan 8.280 nan 0.000 0.528 41 K N 0.656 121.131 120.400 0.124 0.000 2.030 41 K HA -0.241 4.079 4.320 -0.000 0.000 0.222 41 K C 0.736 177.360 176.600 0.039 0.000 1.056 41 K CA 1.735 58.057 56.287 0.058 0.000 0.957 41 K CB -0.166 32.342 32.500 0.013 0.000 0.727 41 K HN -0.142 nan 8.250 nan 0.000 0.452 42 K N 0.830 121.242 120.400 0.019 0.000 2.530 42 K HA 0.280 4.600 4.320 -0.000 0.000 0.230 42 K C -1.641 174.969 176.600 0.017 0.000 1.002 42 K CA -0.181 56.114 56.287 0.014 0.000 1.014 42 K CB 1.383 33.882 32.500 -0.001 0.000 1.286 42 K HN 0.087 nan 8.250 nan 0.000 0.480 43 S N 0.000 115.720 115.700 0.033 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.222 58.200 0.037 0.000 1.107 43 S CB 0.000 63.232 63.200 0.054 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517