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 1crn_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEAIcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.660 174.700 -0.066 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 T N -0.813 113.680 114.554 -0.103 0.000 2.859 2 T HA 0.758 5.111 4.350 0.005 0.000 0.281 2 T C -0.291 174.289 174.700 -0.200 0.000 1.005 2 T CA -0.674 61.299 62.100 -0.212 0.000 1.025 2 T CB 0.663 69.273 68.868 -0.430 0.000 0.977 2 T HN 0.796 nan 8.240 nan 0.000 0.458 3 c N 2.249 120.733 118.600 -0.193 0.000 2.482 3 c HA 0.746 5.319 4.570 0.005 0.000 0.317 3 c C 0.132 174.212 174.090 -0.017 0.000 1.197 3 c CA -0.886 55.393 56.329 -0.084 0.000 1.432 3 c CB 0.194 42.679 42.510 -0.041 0.000 2.062 3 c HN 1.102 nan 8.230 nan 0.000 0.471 4 c N 3.929 122.548 118.600 0.032 0.000 2.529 4 c HA 0.553 5.127 4.570 0.005 0.000 0.329 4 c C -0.957 173.187 174.090 0.089 0.000 1.194 4 c CA -0.870 55.503 56.329 0.075 0.000 1.779 4 c CB 2.152 44.642 42.510 -0.033 0.000 2.322 4 c HN 0.720 nan 8.230 nan 0.000 0.500 5 P HA -0.015 nan 4.420 nan 0.000 0.231 5 P C 0.148 177.361 177.300 -0.145 0.000 1.168 5 P CA 1.078 64.036 63.100 -0.236 0.000 0.779 5 P CB 0.341 31.848 31.700 -0.321 0.000 0.844 6 S N -2.481 113.179 115.700 -0.068 0.000 2.615 6 S HA 0.373 4.846 4.470 0.005 0.000 0.269 6 S C 0.713 175.300 174.600 -0.021 0.000 1.161 6 S CA -0.790 57.380 58.200 -0.050 0.000 0.817 6 S CB 0.278 63.448 63.200 -0.050 0.000 1.131 6 S HN -0.187 nan 8.310 nan 0.000 0.467 7 I N 1.016 121.577 120.570 -0.015 0.000 2.226 7 I HA -0.127 4.046 4.170 0.005 0.000 0.245 7 I C 2.311 178.435 176.117 0.011 0.000 1.100 7 I CA 1.142 62.442 61.300 0.000 0.000 1.374 7 I CB -0.360 37.640 38.000 -0.001 0.000 1.057 7 I HN 0.570 nan 8.210 nan 0.000 0.413 8 V N 1.106 121.022 119.914 0.004 0.000 2.332 8 V HA -0.350 3.773 4.120 0.005 0.000 0.248 8 V C 2.718 178.825 176.094 0.022 0.000 1.055 8 V CA 2.144 64.450 62.300 0.009 0.000 1.038 8 V CB -0.993 30.827 31.823 -0.006 0.000 0.651 8 V HN 0.521 nan 8.190 nan 0.000 0.450 9 A N 0.160 122.989 122.820 0.016 0.000 1.902 9 A HA -0.270 4.053 4.320 0.005 0.000 0.217 9 A C 2.293 179.934 177.584 0.096 0.000 1.181 9 A CA 2.212 54.273 52.037 0.040 0.000 0.623 9 A CB -0.542 18.473 19.000 0.025 0.000 0.818 9 A HN 0.477 nan 8.150 nan 0.000 0.443 10 R N 0.439 120.980 120.500 0.068 0.000 2.081 10 R HA -0.055 4.288 4.340 0.005 0.000 0.235 10 R C 2.243 178.635 176.300 0.153 0.000 1.131 10 R CA 2.254 58.411 56.100 0.095 0.000 0.960 10 R CB -0.915 29.407 30.300 0.037 0.000 0.856 10 R HN 0.416 nan 8.270 nan 0.000 0.436 11 S N 0.891 116.651 115.700 0.099 0.000 2.368 11 S HA -0.083 4.390 4.470 0.005 0.000 0.225 11 S C 1.530 176.198 174.600 0.114 0.000 1.030 11 S CA 1.403 59.659 58.200 0.092 0.000 0.999 11 S CB -0.396 62.838 63.200 0.057 0.000 0.844 11 S HN 0.430 nan 8.310 nan 0.000 0.459 12 N N 0.941 119.711 118.700 0.116 0.000 2.166 12 N HA -0.026 4.717 4.740 0.005 0.000 0.186 12 N C 1.405 177.026 175.510 0.184 0.000 1.019 12 N CA 0.814 53.940 53.050 0.127 0.000 0.856 12 N CB -0.565 37.962 38.487 0.068 0.000 0.993 12 N HN 0.405 nan 8.380 nan 0.000 0.426 13 F N 2.323 122.320 119.950 0.078 0.000 2.095 13 F HA -0.141 4.398 4.527 0.020 0.000 0.298 13 F C 1.912 177.754 175.800 0.071 0.000 1.104 13 F CA 1.304 59.358 58.000 0.089 0.000 1.232 13 F CB -0.192 38.847 39.000 0.065 0.000 0.987 13 F HN -0.014 nan 8.300 nan 0.000 0.475 14 N N 0.255 119.095 118.700 0.232 0.000 2.166 14 N HA -0.147 4.596 4.740 0.005 0.000 0.186 14 N C 2.010 177.527 175.510 0.011 0.000 1.019 14 N CA 1.537 54.657 53.050 0.116 0.000 0.856 14 N CB -0.636 37.935 38.487 0.139 0.000 0.993 14 N HN 0.245 nan 8.380 nan 0.000 0.426 15 V N 0.453 120.385 119.914 0.030 0.000 2.358 15 V HA -0.200 3.923 4.120 0.005 0.000 0.246 15 V C 2.609 178.678 176.094 -0.041 0.000 1.047 15 V CA 1.145 63.450 62.300 0.008 0.000 1.035 15 V CB -0.584 31.263 31.823 0.041 0.000 0.658 15 V HN 0.434 nan 8.190 nan 0.000 0.452 16 c N 0.724 119.286 118.600 -0.063 0.000 2.413 16 c HA -0.155 4.419 4.570 0.005 0.000 0.277 16 c C 2.912 176.874 174.090 -0.213 0.000 1.265 16 c CA 0.985 57.227 56.329 -0.145 0.000 1.752 16 c CB -1.181 41.252 42.510 -0.128 0.000 1.998 16 c HN 0.466 nan 8.230 nan 0.000 0.489 17 R N 0.406 120.749 120.500 -0.262 0.000 2.236 17 R HA 0.099 4.442 4.340 0.005 0.000 0.208 17 R C 2.073 178.306 176.300 -0.112 0.000 1.036 17 R CA 0.562 56.529 56.100 -0.222 0.000 1.001 17 R CB -0.643 29.510 30.300 -0.244 0.000 0.896 17 R HN 0.585 nan 8.270 nan 0.000 0.464 18 L N 1.310 122.484 121.223 -0.082 0.000 2.013 18 L HA -0.169 4.174 4.340 0.005 0.000 0.212 18 L C -0.379 176.462 176.870 -0.048 0.000 1.073 18 L CA 1.589 56.401 54.840 -0.048 0.000 0.753 18 L CB -1.464 40.576 42.059 -0.032 0.000 0.890 18 L HN 0.139 nan 8.230 nan 0.000 0.432 19 P HA 0.049 nan 4.420 nan 0.000 0.241 19 P C 0.846 178.114 177.300 -0.054 0.000 1.191 19 P CA 1.327 64.394 63.100 -0.054 0.000 0.771 19 P CB 0.383 32.046 31.700 -0.062 0.000 0.929 20 G N -1.142 107.620 108.800 -0.064 0.000 2.168 20 G HA2 -0.182 3.781 3.960 0.005 0.000 0.197 20 G HA3 -0.182 3.781 3.960 0.005 0.000 0.197 20 G C 0.212 175.071 174.900 -0.068 0.000 0.997 20 G CA -0.124 44.943 45.100 -0.055 0.000 0.658 20 G HN 0.317 nan 8.290 nan 0.000 0.513 21 T N 3.087 117.583 114.554 -0.096 0.000 2.933 21 T HA 0.385 4.738 4.350 0.005 0.000 0.306 21 T C -1.776 172.867 174.700 -0.095 0.000 1.045 21 T CA 0.162 62.199 62.100 -0.105 0.000 1.143 21 T CB 0.966 69.743 68.868 -0.151 0.000 1.003 21 T HN 0.182 nan 8.240 nan 0.000 0.540 22 P HA 0.097 nan 4.420 nan 0.000 0.267 22 P C 0.844 178.128 177.300 -0.026 0.000 1.200 22 P CA -0.135 62.947 63.100 -0.030 0.000 0.772 22 P CB 0.538 32.230 31.700 -0.013 0.000 0.855 23 E N 1.804 122.021 120.200 0.029 0.000 2.118 23 E HA -0.241 4.112 4.350 0.005 0.000 0.195 23 E C 1.873 178.565 176.600 0.154 0.000 0.992 23 E CA 1.582 58.061 56.400 0.132 0.000 0.804 23 E CB -0.300 29.532 29.700 0.220 0.000 0.741 23 E HN 0.515 nan 8.360 nan 0.000 0.458 24 A N 1.183 124.056 122.820 0.089 0.000 1.972 24 A HA -0.160 4.163 4.320 0.005 0.000 0.219 24 A C 2.105 179.738 177.584 0.082 0.000 1.169 24 A CA 0.925 53.011 52.037 0.083 0.000 0.635 24 A CB -0.266 18.762 19.000 0.047 0.000 0.810 24 A HN 0.124 nan 8.150 nan 0.000 0.446 25 I N -0.420 120.178 120.570 0.046 0.000 2.353 25 I HA -0.190 3.983 4.170 0.005 0.000 0.248 25 I C 2.370 178.530 176.117 0.071 0.000 1.119 25 I CA 0.931 62.252 61.300 0.035 0.000 1.417 25 I CB -1.330 36.657 38.000 -0.022 0.000 1.078 25 I HN 0.359 nan 8.210 nan 0.000 0.421 26 c N 0.902 119.520 118.600 0.030 0.000 2.422 26 c HA -0.057 4.516 4.570 0.005 0.000 0.279 26 c C 3.115 177.393 174.090 0.313 0.000 1.305 26 c CA 0.741 57.093 56.329 0.039 0.000 1.757 26 c CB -1.176 41.065 42.510 -0.448 0.000 1.962 26 c HN 0.564 nan 8.230 nan 0.000 0.499 27 A N 1.564 124.591 122.820 0.344 0.000 1.858 27 A HA -0.208 4.115 4.320 0.005 0.000 0.216 27 A C 2.320 180.027 177.584 0.206 0.000 1.190 27 A CA 2.717 54.935 52.037 0.301 0.000 0.617 27 A CB -1.304 17.814 19.000 0.197 0.000 0.827 27 A HN 0.645 nan 8.150 nan 0.000 0.443 28 T N -3.956 110.698 114.554 0.166 0.000 2.915 28 T HA -0.174 4.179 4.350 0.005 0.000 0.269 28 T C 1.785 176.588 174.700 0.171 0.000 1.071 28 T CA 1.482 63.664 62.100 0.137 0.000 1.132 28 T CB -0.473 68.458 68.868 0.104 0.000 0.878 28 T HN 0.420 nan 8.240 nan 0.000 0.479 29 Y N 3.278 123.617 120.300 0.065 0.000 2.242 29 Y HA -0.055 4.488 4.550 -0.012 0.000 0.291 29 Y C 2.560 178.503 175.900 0.072 0.000 1.137 29 Y CA 1.549 59.680 58.100 0.052 0.000 1.181 29 Y CB -0.465 38.011 38.460 0.027 0.000 0.989 29 Y HN 0.469 nan 8.280 nan 0.000 0.527 30 T N -4.987 109.604 114.554 0.062 0.000 2.990 30 T HA 0.378 4.731 4.350 0.005 0.000 0.250 30 T C 1.673 176.395 174.700 0.036 0.000 1.041 30 T CA 0.506 62.601 62.100 -0.008 0.000 1.010 30 T CB 0.058 69.036 68.868 0.183 0.000 1.003 30 T HN 0.497 nan 8.240 nan 0.000 0.499 31 G N 0.760 109.612 108.800 0.086 0.000 2.175 31 G HA2 -0.260 3.703 3.960 0.005 0.000 0.244 31 G HA3 -0.260 3.703 3.960 0.005 0.000 0.244 31 G C 0.362 175.366 174.900 0.174 0.000 0.982 31 G CA -0.200 44.967 45.100 0.112 0.000 0.641 31 G HN 0.767 nan 8.290 nan 0.000 0.527 32 c N 0.992 119.677 118.600 0.142 0.000 2.705 32 c HA 0.666 5.239 4.570 0.005 0.000 0.382 32 c C 1.089 175.178 174.090 -0.002 0.000 1.322 32 c CA 0.196 56.562 56.329 0.060 0.000 2.290 32 c CB -0.066 42.357 42.510 -0.145 0.000 2.650 32 c HN 0.769 nan 8.230 nan 0.000 0.695 33 I N -0.911 119.577 120.570 -0.136 0.000 2.892 33 I HA 0.750 4.923 4.170 0.005 0.000 0.306 33 I C -1.114 174.906 176.117 -0.162 0.000 1.078 33 I CA -0.869 60.317 61.300 -0.190 0.000 1.032 33 I CB 1.505 39.253 38.000 -0.419 0.000 1.229 33 I HN 0.463 nan 8.210 nan 0.000 0.435 34 I N 4.969 125.476 120.570 -0.104 0.000 2.378 34 I HA 0.504 4.677 4.170 0.005 0.000 0.291 34 I C -0.259 175.808 176.117 -0.082 0.000 0.992 34 I CA -0.728 60.529 61.300 -0.071 0.000 1.154 34 I CB 1.807 39.800 38.000 -0.011 0.000 1.315 34 I HN 0.575 nan 8.210 nan 0.000 0.448 35 I N 3.881 124.404 120.570 -0.077 0.000 2.846 35 I HA 0.588 4.761 4.170 0.005 0.000 0.307 35 I C -2.205 173.887 176.117 -0.041 0.000 1.053 35 I CA -2.020 59.240 61.300 -0.066 0.000 1.050 35 I CB 2.077 40.029 38.000 -0.080 0.000 1.239 35 I HN 0.239 nan 8.210 nan 0.000 0.439 36 P HA 0.151 nan 4.420 nan 0.000 0.227 36 P C 0.758 178.047 177.300 -0.019 0.000 1.161 36 P CA 0.600 63.687 63.100 -0.021 0.000 0.788 36 P CB 0.115 31.804 31.700 -0.018 0.000 0.822 37 G N -0.382 108.404 108.800 -0.023 0.000 2.509 37 G HA2 0.425 4.389 3.960 0.005 0.000 0.269 37 G HA3 0.425 4.389 3.960 0.005 0.000 0.269 37 G C 0.449 175.337 174.900 -0.019 0.000 1.416 37 G CA 0.185 45.275 45.100 -0.018 0.000 1.052 37 G HN 0.107 nan 8.290 nan 0.000 0.542 38 A N -1.505 121.305 122.820 -0.016 0.000 2.508 38 A HA 0.499 4.822 4.320 0.005 0.000 0.250 38 A C 0.641 178.217 177.584 -0.014 0.000 1.208 38 A CA 0.252 52.280 52.037 -0.014 0.000 0.960 38 A CB 0.478 19.473 19.000 -0.009 0.000 1.099 38 A HN 0.416 nan 8.150 nan 0.000 0.542 39 T N 0.884 115.430 114.554 -0.014 0.000 2.874 39 T HA 0.343 4.696 4.350 0.005 0.000 0.321 39 T C -0.240 174.454 174.700 -0.009 0.000 1.075 39 T CA -0.317 61.778 62.100 -0.009 0.000 0.966 39 T CB 0.307 69.172 68.868 -0.005 0.000 1.001 39 T HN 0.289 nan 8.240 nan 0.000 0.476 40 c N 6.128 124.725 118.600 -0.004 0.000 2.605 40 c HA 0.416 4.989 4.570 0.005 0.000 0.404 40 c C -1.013 173.095 174.090 0.031 0.000 1.284 40 c CA -1.194 55.139 56.329 0.007 0.000 2.199 40 c CB -0.262 42.258 42.510 0.017 0.000 2.647 40 c HN 0.657 nan 8.230 nan 0.000 0.604 41 P HA 0.177 nan 4.420 nan 0.000 0.274 41 P C 0.755 178.106 177.300 0.085 0.000 1.246 41 P CA 0.072 63.216 63.100 0.073 0.000 0.795 41 P CB 0.456 32.217 31.700 0.101 0.000 1.006 42 G N 1.125 109.957 108.800 0.053 0.000 2.470 42 G HA2 -0.218 3.745 3.960 0.005 0.000 0.220 42 G HA3 -0.218 3.745 3.960 0.005 0.000 0.220 42 G C 0.810 175.713 174.900 0.004 0.000 1.121 42 G CA 0.687 45.802 45.100 0.025 0.000 0.766 42 G HN 0.654 nan 8.290 nan 0.000 0.553 43 D N -1.173 119.236 120.400 0.016 0.000 2.340 43 D HA 0.017 4.660 4.640 0.005 0.000 0.220 43 D C -0.106 176.003 176.300 -0.318 0.000 1.039 43 D CA -0.196 53.733 54.000 -0.118 0.000 0.866 43 D CB -0.235 40.500 40.800 -0.109 0.000 0.913 43 D HN 0.373 nan 8.370 nan 0.000 0.523 44 Y N 0.329 120.612 120.300 -0.028 0.000 2.470 44 Y HA 0.539 5.090 4.550 0.002 0.000 0.352 44 Y C 1.075 176.950 175.900 -0.042 0.000 0.967 44 Y CA -0.711 57.366 58.100 -0.039 0.000 1.121 44 Y CB 1.252 39.685 38.460 -0.046 0.000 1.149 44 Y HN 0.057 nan 8.280 nan 0.000 0.641 45 A N 0.030 122.863 122.820 0.023 0.000 2.251 45 A HA 0.161 4.484 4.320 0.005 0.000 0.209 45 A C 0.508 178.094 177.584 0.003 0.000 1.187 45 A CA 0.280 52.325 52.037 0.013 0.000 0.823 45 A CB -0.252 18.742 19.000 -0.011 0.000 0.846 45 A HN 0.576 nan 8.150 nan 0.000 0.486 46 N N 0.000 118.700 118.700 -0.000 0.000 1.763 46 N HA 0.000 4.743 4.740 0.005 0.000 0.220 46 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 46 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 46 N HN 0.000 nan 8.380 nan 0.000 0.667