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 3ddt_1_A DATA FIRST_RESID -2 DATA SEQUENCE GAMGSHPMCK EHEDEKINIY CLTCEVPTCS MCKVFGIHKA CEVAPLQS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 175.007 174.900 0.179 0.000 0.946 -2 G CA 0.000 45.246 45.100 0.243 0.000 0.502 -1 A N 0.534 123.417 122.820 0.106 0.000 2.498 -1 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 -1 A C 1.046 178.681 177.584 0.085 0.000 1.068 -1 A CA 0.095 52.175 52.037 0.071 0.000 0.766 -1 A CB -0.090 18.938 19.000 0.047 0.000 1.003 -1 A HN 0.655 nan 8.150 nan 0.000 0.497 0 M N 1.335 120.967 119.600 0.053 0.000 2.245 0 M HA 0.171 4.651 4.480 -0.000 0.000 0.335 0 M C 1.585 177.914 176.300 0.049 0.000 1.155 0 M CA 1.969 57.298 55.300 0.048 0.000 1.055 0 M CB -0.620 31.995 32.600 0.026 0.000 1.670 0 M HN 1.635 nan 8.290 nan 0.000 0.447 1 G N 1.273 110.104 108.800 0.051 0.000 2.253 1 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 1 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 1 G C 0.949 175.875 174.900 0.042 0.000 0.998 1 G CA 0.862 45.986 45.100 0.040 0.000 0.621 1 G HN 0.711 nan 8.290 nan 0.000 0.524 2 S N -1.167 114.568 115.700 0.058 0.000 2.613 2 S HA 0.233 4.703 4.470 -0.000 0.000 0.235 2 S C 0.641 175.275 174.600 0.057 0.000 1.073 2 S CA 0.541 58.767 58.200 0.044 0.000 0.899 2 S CB 0.043 63.261 63.200 0.030 0.000 0.818 2 S HN 0.610 nan 8.310 nan 0.000 0.484 3 H N 3.062 122.139 119.070 0.013 0.000 2.668 3 H HA 0.436 4.992 4.556 -0.000 0.000 0.303 3 H C -2.799 172.541 175.328 0.019 0.000 1.074 3 H CA -1.781 54.276 56.048 0.015 0.000 1.406 3 H CB 1.007 30.778 29.762 0.015 0.000 1.442 3 H HN 0.207 nan 8.280 nan 0.000 0.482 4 P HA 0.017 nan 4.420 nan 0.000 0.268 4 P C -0.068 177.355 177.300 0.205 0.000 1.204 4 P CA 0.033 63.229 63.100 0.161 0.000 0.768 4 P CB 0.559 32.316 31.700 0.094 0.000 0.842 5 M N 1.534 121.206 119.600 0.120 0.000 2.478 5 M HA 0.208 4.688 4.480 -0.000 0.000 0.327 5 M C 0.270 176.624 176.300 0.091 0.000 1.187 5 M CA -0.993 54.363 55.300 0.092 0.000 1.022 5 M CB 1.126 33.764 32.600 0.064 0.000 1.629 5 M HN 0.340 nan 8.290 nan 0.000 0.461 6 C N 2.824 122.184 119.300 0.100 0.000 2.653 6 C HA 0.065 4.525 4.460 -0.000 0.000 0.421 6 C C 2.037 177.076 174.990 0.082 0.000 1.334 6 C CA -0.036 59.052 59.018 0.116 0.000 1.885 6 C CB -0.284 27.569 27.740 0.189 0.000 2.645 6 C HN 1.011 nan 8.230 nan 0.000 0.601 7 K N 2.228 122.666 120.400 0.062 0.000 2.097 7 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 7 K C 1.809 178.399 176.600 -0.017 0.000 1.049 7 K CA 2.150 58.452 56.287 0.025 0.000 0.933 7 K CB -0.043 32.472 32.500 0.024 0.000 0.717 7 K HN 0.852 nan 8.250 nan 0.000 0.442 8 E N 0.068 120.244 120.200 -0.040 0.000 2.122 8 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 8 E C -0.302 176.055 176.600 -0.404 0.000 0.977 8 E CA 1.184 57.452 56.400 -0.220 0.000 0.820 8 E CB 0.187 29.735 29.700 -0.255 0.000 0.770 8 E HN 0.385 nan 8.360 nan 0.000 0.462 9 H N 0.275 119.367 119.070 0.037 0.000 2.632 9 H HA 0.297 4.853 4.556 0.000 0.000 0.258 9 H C 0.021 175.364 175.328 0.025 0.000 1.278 9 H CA -0.221 55.846 56.048 0.032 0.000 1.352 9 H CB 1.074 30.864 29.762 0.047 0.000 1.418 9 H HN 0.140 nan 8.280 nan 0.000 0.513 10 E N 1.146 121.388 120.200 0.070 0.000 2.267 10 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 10 E C 0.545 177.177 176.600 0.054 0.000 0.998 10 E CA 0.909 57.339 56.400 0.050 0.000 0.830 10 E CB 0.232 29.945 29.700 0.023 0.000 0.751 10 E HN 0.604 nan 8.360 nan 0.000 0.491 11 D N 0.378 120.818 120.400 0.066 0.000 2.349 11 D HA 0.028 4.667 4.640 -0.000 0.000 0.214 11 D C -0.046 176.274 176.300 0.034 0.000 1.063 11 D CA 0.409 54.435 54.000 0.043 0.000 0.847 11 D CB 0.361 41.184 40.800 0.037 0.000 0.933 11 D HN 0.045 nan 8.370 nan 0.000 0.513 12 E N 1.126 121.361 120.200 0.057 0.000 2.151 12 E HA 0.245 4.595 4.350 -0.000 0.000 0.275 12 E C 0.084 176.684 176.600 0.000 0.000 0.936 12 E CA -0.454 55.960 56.400 0.022 0.000 0.777 12 E CB 2.071 31.794 29.700 0.039 0.000 1.108 12 E HN -0.008 nan 8.360 nan 0.000 0.401 13 K N 1.830 122.177 120.400 -0.088 0.000 2.355 13 K HA 0.164 4.484 4.320 -0.000 0.000 0.270 13 K C 0.380 176.963 176.600 -0.028 0.000 1.003 13 K CA -0.486 55.695 56.287 -0.176 0.000 0.957 13 K CB 0.656 32.788 32.500 -0.614 0.000 0.939 13 K HN 0.313 nan 8.250 nan 0.000 0.482 14 I N 4.738 125.386 120.570 0.129 0.000 2.576 14 I HA -0.104 4.066 4.170 -0.000 0.000 0.288 14 I C 0.875 177.134 176.117 0.236 0.000 1.126 14 I CA 0.608 62.012 61.300 0.173 0.000 1.362 14 I CB -0.780 37.331 38.000 0.184 0.000 1.419 14 I HN 0.701 nan 8.210 nan 0.000 0.533 15 N N 7.104 125.872 118.700 0.114 0.000 2.143 15 N HA 0.125 4.865 4.740 -0.000 0.000 0.222 15 N C -0.177 175.377 175.510 0.075 0.000 1.264 15 N CA -0.146 52.966 53.050 0.103 0.000 0.897 15 N CB 0.511 39.013 38.487 0.025 0.000 1.092 15 N HN 0.562 nan 8.380 nan 0.000 0.516 16 I N -4.323 116.284 120.570 0.061 0.000 3.145 16 I HA 0.630 4.800 4.170 -0.000 0.000 0.313 16 I C -1.615 174.556 176.117 0.090 0.000 1.122 16 I CA -1.481 59.852 61.300 0.055 0.000 0.987 16 I CB 2.020 40.022 38.000 0.002 0.000 1.236 16 I HN -0.205 nan 8.210 nan 0.000 0.453 17 Y N 2.777 123.046 120.300 -0.052 0.000 2.341 17 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 17 Y C -0.509 175.334 175.900 -0.096 0.000 0.965 17 Y CA -1.218 56.842 58.100 -0.067 0.000 1.108 17 Y CB 1.559 39.995 38.460 -0.041 0.000 1.180 17 Y HN 0.918 nan 8.280 nan 0.000 0.458 18 C N 8.451 127.349 119.300 -0.669 0.000 2.442 18 C HA 0.282 4.742 4.460 -0.000 0.000 0.362 18 C C 1.366 175.997 174.990 -0.599 0.000 1.242 18 C CA -0.421 58.273 59.018 -0.540 0.000 1.741 18 C CB -1.710 25.665 27.740 -0.608 0.000 2.378 18 C HN 1.111 nan 8.230 nan 0.000 0.549 19 L N 4.221 125.307 121.223 -0.228 0.000 2.217 19 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 19 L C 2.586 179.424 176.870 -0.054 0.000 1.107 19 L CA 1.332 56.144 54.840 -0.048 0.000 0.783 19 L CB -0.467 41.630 42.059 0.063 0.000 0.919 19 L HN 0.746 nan 8.230 nan 0.000 0.442 20 T N -1.406 113.109 114.554 -0.064 0.000 2.812 20 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 20 T C 1.796 176.480 174.700 -0.027 0.000 1.042 20 T CA 1.351 63.438 62.100 -0.022 0.000 1.140 20 T CB -0.219 68.651 68.868 0.003 0.000 0.870 20 T HN 0.388 nan 8.240 nan 0.000 0.445 21 C N 0.803 120.065 119.300 -0.062 0.000 2.780 21 C HA 0.230 4.690 4.460 -0.000 0.000 0.267 21 C C 0.872 175.804 174.990 -0.096 0.000 1.266 21 C CA -0.657 58.340 59.018 -0.035 0.000 1.709 21 C CB -0.843 26.937 27.740 0.066 0.000 1.975 21 C HN 0.623 nan 8.230 nan 0.000 0.582 22 E N 0.287 120.356 120.200 -0.218 0.000 2.271 22 E HA -0.154 4.196 4.350 -0.000 0.000 0.223 22 E C -0.413 176.047 176.600 -0.233 0.000 1.223 22 E CA 0.450 56.727 56.400 -0.205 0.000 0.704 22 E CB -1.807 27.916 29.700 0.040 0.000 1.194 22 E HN 0.669 nan 8.360 nan 0.000 0.375 23 V N -3.647 115.957 119.914 -0.517 0.000 2.971 23 V HA 0.766 4.886 4.120 -0.000 0.000 0.309 23 V C -2.633 173.233 176.094 -0.380 0.000 1.130 23 V CA -2.462 59.680 62.300 -0.263 0.000 0.964 23 V CB 2.318 34.075 31.823 -0.110 0.000 1.029 23 V HN -0.086 nan 8.190 nan 0.000 0.427 24 P HA 0.532 nan 4.420 nan 0.000 0.277 24 P C -0.428 176.846 177.300 -0.044 0.000 1.240 24 P CA 0.315 63.450 63.100 0.058 0.000 0.798 24 P CB 1.796 33.596 31.700 0.167 0.000 0.979 25 T N 0.070 114.593 114.554 -0.052 0.000 2.637 25 T HA 0.485 4.835 4.350 -0.000 0.000 0.303 25 T C -1.298 173.408 174.700 0.010 0.000 1.288 25 T CA -0.402 61.673 62.100 -0.043 0.000 1.040 25 T CB 0.321 69.058 68.868 -0.218 0.000 1.644 25 T HN 0.717 nan 8.240 nan 0.000 0.480 26 C N 1.048 120.372 119.300 0.039 0.000 2.595 26 C HA 0.845 5.305 4.460 -0.000 0.000 0.338 26 C C 2.200 177.177 174.990 -0.022 0.000 1.219 26 C CA 0.363 59.395 59.018 0.023 0.000 1.811 26 C CB 0.697 28.467 27.740 0.049 0.000 2.313 26 C HN 1.020 nan 8.230 nan 0.000 0.499 27 S N 1.966 117.637 115.700 -0.049 0.000 2.423 27 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 27 S C 1.516 176.046 174.600 -0.117 0.000 1.014 27 S CA 1.199 59.356 58.200 -0.071 0.000 0.965 27 S CB -0.374 62.789 63.200 -0.062 0.000 0.785 27 S HN 0.790 nan 8.310 nan 0.000 0.495 28 M N 1.043 120.530 119.600 -0.188 0.000 2.254 28 M HA 0.065 4.545 4.480 -0.000 0.000 0.265 28 M C 2.296 178.487 176.300 -0.182 0.000 1.066 28 M CA 0.582 55.715 55.300 -0.278 0.000 1.123 28 M CB -1.749 30.436 32.600 -0.691 0.000 1.388 28 M HN 0.440 nan 8.290 nan 0.000 0.425 29 C N 0.594 119.849 119.300 -0.075 0.000 2.422 29 C HA -0.143 4.317 4.460 -0.000 0.000 0.279 29 C C 2.811 177.879 174.990 0.129 0.000 1.305 29 C CA 1.015 60.144 59.018 0.184 0.000 1.757 29 C CB -0.858 27.067 27.740 0.309 0.000 1.962 29 C HN 0.495 nan 8.230 nan 0.000 0.499 30 K N 1.113 121.536 120.400 0.038 0.000 2.076 30 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 30 K C 1.716 178.257 176.600 -0.100 0.000 1.051 30 K CA 1.526 57.814 56.287 0.001 0.000 0.949 30 K CB -0.522 31.958 32.500 -0.033 0.000 0.726 30 K HN 0.262 nan 8.250 nan 0.000 0.443 31 V N 0.010 119.787 119.914 -0.228 0.000 2.379 31 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 31 V C 1.312 177.063 176.094 -0.572 0.000 1.044 31 V CA 1.664 63.652 62.300 -0.521 0.000 1.036 31 V CB -0.429 30.867 31.823 -0.878 0.000 0.664 31 V HN 0.213 nan 8.190 nan 0.000 0.453 32 F N -0.957 118.997 119.950 0.006 0.000 2.817 32 F HA 0.548 5.076 4.527 0.000 0.000 0.333 32 F C 1.181 177.014 175.800 0.055 0.000 1.085 32 F CA 0.180 58.198 58.000 0.030 0.000 1.170 32 F CB 0.067 39.093 39.000 0.044 0.000 1.066 32 F HN 0.131 nan 8.300 nan 0.000 0.564 33 G N 0.581 109.506 108.800 0.209 0.000 3.122 33 G HA2 0.352 4.312 3.960 -0.000 0.000 0.180 33 G HA3 0.352 4.312 3.960 -0.000 0.000 0.180 33 G C 0.970 175.904 174.900 0.056 0.000 1.279 33 G CA -0.162 45.043 45.100 0.174 0.000 0.987 33 G HN 0.135 nan 8.290 nan 0.000 0.589 34 I N -2.231 118.323 120.570 -0.026 0.000 2.830 34 I HA 0.117 4.287 4.170 -0.000 0.000 0.263 34 I C 0.948 176.873 176.117 -0.321 0.000 1.230 34 I CA 0.884 62.071 61.300 -0.188 0.000 1.480 34 I CB -0.208 37.624 38.000 -0.281 0.000 1.095 34 I HN 0.219 nan 8.210 nan 0.000 0.455 35 H N 1.711 120.789 119.070 0.013 0.000 2.519 35 H HA 0.174 4.730 4.556 -0.000 0.000 0.289 35 H C 1.490 176.804 175.328 -0.023 0.000 1.040 35 H CA 0.003 56.043 56.048 -0.014 0.000 1.165 35 H CB 0.319 30.065 29.762 -0.028 0.000 1.462 35 H HN 0.474 nan 8.280 nan 0.000 0.555 36 K N 1.429 121.851 120.400 0.037 0.000 2.103 36 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 36 K C 1.882 178.484 176.600 0.004 0.000 1.048 36 K CA 1.197 57.488 56.287 0.008 0.000 0.930 36 K CB 0.181 32.679 32.500 -0.003 0.000 0.716 36 K HN 0.199 nan 8.250 nan 0.000 0.444 37 A N 0.158 122.983 122.820 0.009 0.000 2.251 37 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 37 A C 0.520 178.113 177.584 0.014 0.000 1.187 37 A CA -0.104 51.936 52.037 0.005 0.000 0.823 37 A CB -0.283 18.717 19.000 0.000 0.000 0.846 37 A HN 0.349 nan 8.150 nan 0.000 0.486 38 C N 0.172 119.492 119.300 0.035 0.000 2.443 38 C HA 0.412 4.872 4.460 -0.000 0.000 0.369 38 C C 0.706 175.702 174.990 0.009 0.000 1.241 38 C CA -0.746 58.293 59.018 0.036 0.000 2.413 38 C CB 0.444 28.237 27.740 0.088 0.000 2.451 38 C HN 0.651 nan 8.230 nan 0.000 0.595 39 E N 0.972 121.172 120.200 -0.000 0.000 2.259 39 E HA 0.485 4.835 4.350 -0.000 0.000 0.281 39 E C -0.508 176.080 176.600 -0.020 0.000 1.037 39 E CA -0.202 56.195 56.400 -0.005 0.000 0.854 39 E CB 0.657 30.359 29.700 0.003 0.000 1.051 39 E HN 0.621 nan 8.360 nan 0.000 0.409 40 V N 0.611 120.515 119.914 -0.016 0.000 3.102 40 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 40 V C -0.895 175.208 176.094 0.015 0.000 1.135 40 V CA -0.598 61.688 62.300 -0.024 0.000 1.022 40 V CB 1.526 33.319 31.823 -0.050 0.000 1.056 40 V HN 0.766 nan 8.190 nan 0.000 0.436 41 A N 1.983 124.831 122.820 0.047 0.000 2.539 41 A HA 1.012 5.332 4.320 -0.000 0.000 0.296 41 A C -3.222 174.398 177.584 0.060 0.000 1.073 41 A CA -1.836 50.234 52.037 0.056 0.000 0.700 41 A CB 1.818 20.865 19.000 0.079 0.000 1.296 41 A HN 0.750 nan 8.150 nan 0.000 0.405 42 P HA 0.279 nan 4.420 nan 0.000 0.271 42 P C 0.656 177.983 177.300 0.046 0.000 1.218 42 P CA -0.258 62.864 63.100 0.037 0.000 0.780 42 P CB 0.561 32.273 31.700 0.021 0.000 0.901 43 L N -0.032 121.224 121.223 0.055 0.000 2.131 43 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 43 L C 0.818 177.699 176.870 0.018 0.000 1.087 43 L CA 1.314 56.177 54.840 0.039 0.000 0.767 43 L CB -0.223 41.873 42.059 0.062 0.000 0.917 43 L HN 0.457 nan 8.230 nan 0.000 0.441 44 Q N -2.028 117.792 119.800 0.032 0.000 2.702 44 Q HA -0.053 4.287 4.340 -0.000 0.000 0.309 44 Q C -0.283 175.738 176.000 0.035 0.000 0.805 44 Q CA 0.390 56.206 55.803 0.022 0.000 0.971 44 Q CB -0.318 28.424 28.738 0.006 0.000 1.224 44 Q HN 0.285 nan 8.270 nan 0.000 0.529 45 S N 0.000 115.715 115.700 0.025 0.000 2.498 45 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 45 S CA 0.000 58.218 58.200 0.031 0.000 1.107 45 S CB 0.000 63.218 63.200 0.031 0.000 0.593 45 S HN 0.000 nan 8.310 nan 0.000 0.517