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 2jm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSQDVKcSLG YFPcGNITKc LPQLLHcNGV DDcGNQADED NcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.703 118.402 115.700 -0.002 0.000 2.568 2 S HA 0.062 4.531 4.470 -0.002 0.000 0.282 2 S C -0.554 174.044 174.600 -0.004 0.000 1.338 2 S CA 0.637 58.836 58.200 -0.002 0.000 1.045 2 S CB 0.640 63.840 63.200 -0.000 0.000 0.873 2 S HN -0.390 7.920 8.310 -0.001 0.000 0.516 3 Q N 1.620 121.417 119.800 -0.006 0.000 2.456 3 Q HA 0.096 4.430 4.340 -0.009 0.000 0.283 3 Q C -1.551 174.442 176.000 -0.011 0.000 1.084 3 Q CA -0.337 55.460 55.803 -0.009 0.000 0.801 3 Q CB 1.657 30.389 28.738 -0.010 0.000 1.434 3 Q HN 0.064 8.331 8.270 -0.005 0.000 0.419 4 D N -1.011 119.380 120.400 -0.015 0.000 2.689 4 D HA -0.368 4.258 4.640 -0.025 0.000 0.237 4 D C -1.028 175.264 176.300 -0.013 0.000 1.148 4 D CA 0.949 54.938 54.000 -0.019 0.000 0.656 4 D CB -0.839 39.950 40.800 -0.020 0.000 1.050 4 D HN 0.259 8.619 8.370 -0.017 0.000 0.426 5 V N -0.758 119.151 119.914 -0.008 0.000 2.417 5 V HA -0.047 4.073 4.120 -0.001 0.000 0.291 5 V C -0.648 175.449 176.094 0.004 0.000 1.024 5 V CA -0.207 62.092 62.300 -0.001 0.000 0.861 5 V CB 1.092 32.916 31.823 0.002 0.000 0.985 5 V HN -0.219 7.966 8.190 -0.009 0.000 0.436 6 K N 4.021 124.427 120.400 0.009 0.000 1.421 6 K HA -0.287 4.050 4.320 0.027 0.000 0.718 6 K C -1.765 174.847 176.600 0.019 0.000 1.762 6 K CA 0.713 57.014 56.287 0.022 0.000 1.298 6 K CB -0.315 32.203 32.500 0.029 0.000 2.292 6 K HN 0.245 8.500 8.250 0.008 0.000 0.525 7 c N -1.432 117.194 118.600 0.043 0.000 2.486 7 c HA 0.302 4.876 4.570 0.007 0.000 0.348 7 c C 0.533 174.678 174.090 0.091 0.000 1.203 7 c CA -1.331 55.028 56.329 0.050 0.000 1.911 7 c CB 1.629 44.186 42.510 0.079 0.000 2.340 7 c HN 0.224 8.491 8.230 0.063 0.000 0.511 8 S N 0.421 116.180 115.700 0.099 0.000 2.606 8 S HA -0.054 4.470 4.470 0.089 0.000 0.257 8 S C 0.064 174.807 174.600 0.238 0.000 1.327 8 S CA -0.162 58.123 58.200 0.141 0.000 0.984 8 S CB 0.489 63.755 63.200 0.110 0.000 0.941 8 S HN 0.067 8.399 8.310 0.038 0.000 0.576 9 L N -0.212 121.119 121.223 0.180 0.000 2.485 9 L HA -0.161 4.230 4.340 0.085 0.000 0.275 9 L C 1.534 178.456 176.870 0.087 0.000 1.207 9 L CA 1.874 56.783 54.840 0.115 0.000 0.855 9 L CB -0.319 41.779 42.059 0.065 0.000 1.114 9 L HN 0.114 8.429 8.230 0.142 0.000 0.485 10 G N 0.970 109.723 108.800 -0.078 0.000 2.176 10 G HA2 -0.355 3.437 3.960 -0.281 0.000 0.253 10 G HA3 -0.355 3.282 3.960 -0.539 0.000 0.253 10 G C -1.031 173.421 174.900 -0.745 0.000 0.979 10 G CA 0.279 45.135 45.100 -0.407 0.000 0.641 10 G HN 0.284 8.553 8.290 -0.034 0.000 0.530 11 Y N -2.299 118.063 120.300 0.103 0.000 2.588 11 Y HA 0.529 5.357 4.550 0.225 -0.144 0.343 11 Y C -1.845 174.179 175.900 0.207 0.000 1.065 11 Y CA -1.403 56.782 58.100 0.142 0.000 1.038 11 Y CB 3.906 42.383 38.460 0.029 0.000 1.297 11 Y HN -0.808 7.478 8.280 0.125 0.069 0.467 12 F N -3.680 116.342 119.950 0.121 0.000 2.601 12 F HA 0.609 5.157 4.527 0.036 0.000 0.309 12 F C -2.833 172.998 175.800 0.052 0.000 1.089 12 F CA -3.565 54.458 58.000 0.039 0.000 0.940 12 F CB 1.815 40.783 39.000 -0.053 0.000 1.273 12 F HN 0.092 8.466 8.300 0.124 0.000 0.450 13 P HA 0.467 5.008 4.420 -0.197 -0.239 0.275 13 P C -0.375 176.869 177.300 -0.094 0.000 1.228 13 P CA -1.178 61.849 63.100 -0.121 0.000 0.786 13 P CB 1.135 32.830 31.700 -0.009 0.000 0.927 14 c N -0.300 118.225 118.600 -0.125 0.000 2.448 14 c HA -0.121 4.478 4.570 0.048 0.000 0.280 14 c C 0.458 174.581 174.090 0.056 0.000 1.398 14 c CA 0.884 57.205 56.329 -0.014 0.000 1.774 14 c CB -0.611 41.877 42.510 -0.036 0.000 1.888 14 c HN 0.162 8.302 8.230 -0.150 0.000 0.519 15 G N -0.919 107.901 108.800 0.033 0.000 2.152 15 G HA2 -0.142 3.852 3.960 0.056 0.000 0.058 15 G HA3 -0.142 3.846 3.960 0.046 0.000 0.058 15 G C -1.237 173.675 174.900 0.021 0.000 0.966 15 G CA -0.178 44.947 45.100 0.042 0.000 1.149 15 G HN -0.249 8.009 8.290 0.005 0.035 0.402 16 N N 2.037 120.747 118.700 0.017 0.000 2.383 16 N HA 0.074 4.819 4.740 0.008 0.000 0.192 16 N C -0.586 174.924 175.510 0.000 0.000 1.141 16 N CA 0.208 53.264 53.050 0.009 0.000 0.851 16 N CB 0.074 38.567 38.487 0.010 0.000 0.976 16 N HN 0.214 8.607 8.380 0.021 0.000 0.465 17 I N -0.508 120.060 120.570 -0.004 0.000 2.392 17 I HA 0.087 4.250 4.170 -0.011 0.000 0.295 17 I C -0.432 175.670 176.117 -0.026 0.000 0.985 17 I CA -0.679 60.612 61.300 -0.014 0.000 1.221 17 I CB 1.558 39.550 38.000 -0.015 0.000 1.366 17 I HN -0.762 7.350 8.210 -0.001 0.097 0.467 18 T N 8.386 122.924 114.554 -0.027 0.000 2.961 18 T HA -0.029 4.300 4.350 -0.035 0.000 0.270 18 T C -0.641 174.029 174.700 -0.051 0.000 0.926 18 T CA 1.251 63.330 62.100 -0.036 0.000 1.112 18 T CB -1.210 67.640 68.868 -0.030 0.000 0.926 18 T HN 0.210 8.437 8.240 -0.022 0.000 0.612 19 K N 6.570 126.928 120.400 -0.070 0.000 2.622 19 K HA 0.199 4.465 4.320 -0.088 0.000 0.273 19 K C -2.651 173.863 176.600 -0.143 0.000 0.957 19 K CA 0.259 56.489 56.287 -0.095 0.000 0.861 19 K CB 2.856 35.305 32.500 -0.085 0.000 1.405 19 K HN -0.093 8.116 8.250 -0.069 0.000 0.406 20 c N 2.700 121.203 118.600 -0.162 0.000 2.698 20 c HA 0.755 5.312 4.570 -0.303 -0.168 0.309 20 c C -1.415 172.563 174.090 -0.188 0.000 1.186 20 c CA -1.152 55.051 56.329 -0.209 0.000 1.474 20 c CB 1.540 43.963 42.510 -0.145 0.000 2.020 20 c HN 0.409 8.555 8.230 -0.139 0.000 0.474 21 L N 1.244 122.311 121.223 -0.260 0.000 2.409 21 L HA 0.601 4.987 4.340 0.077 0.000 0.262 21 L C -2.489 174.533 176.870 0.254 0.000 0.992 21 L CA -3.034 51.791 54.840 -0.026 0.000 0.817 21 L CB 3.367 45.360 42.059 -0.110 0.000 1.350 21 L HN 0.283 8.182 8.230 -0.552 0.000 0.411 22 P HA 0.246 4.825 4.420 -0.112 -0.226 0.269 22 P C 0.981 178.452 177.300 0.286 0.000 1.215 22 P CA -0.892 62.325 63.100 0.194 0.000 0.780 22 P CB 0.751 32.531 31.700 0.132 0.000 0.898 23 Q N 1.374 121.249 119.800 0.125 0.000 2.297 23 Q HA -0.354 4.046 4.340 0.099 0.000 0.208 23 Q C 2.518 178.597 176.000 0.132 0.000 0.981 23 Q CA 3.302 59.162 55.803 0.096 0.000 0.876 23 Q CB -0.675 28.027 28.738 -0.060 0.000 0.921 23 Q HN 0.152 8.386 8.270 -0.060 0.000 0.446 24 L N -1.184 120.100 121.223 0.101 0.000 2.079 24 L HA -0.272 4.100 4.340 0.055 0.000 0.210 24 L C 0.910 177.851 176.870 0.118 0.000 1.081 24 L CA 2.738 57.627 54.840 0.083 0.000 0.752 24 L CB -0.063 42.034 42.059 0.064 0.000 0.896 24 L HN -0.064 8.163 8.230 0.073 0.047 0.433 25 L N -7.301 114.034 121.223 0.188 0.000 2.611 25 L HA 0.121 4.534 4.340 0.121 0.000 0.229 25 L C -0.540 176.490 176.870 0.267 0.000 1.137 25 L CA -1.073 53.880 54.840 0.189 0.000 0.901 25 L CB -0.430 41.739 42.059 0.184 0.000 1.098 25 L HN -0.634 7.621 8.230 0.228 0.111 0.456 26 H N 2.626 121.794 119.070 0.163 0.000 2.819 26 H HA -0.045 4.644 4.556 0.223 0.000 0.303 26 H C -0.465 174.850 175.328 -0.022 0.000 1.058 26 H CA 1.783 57.849 56.048 0.029 0.000 1.471 26 H CB 0.941 30.476 29.762 -0.379 0.000 1.480 26 H HN -0.331 7.897 8.280 0.300 0.232 0.517 27 c N 3.090 121.404 118.600 -0.476 0.000 4.274 27 c HA -0.212 4.546 4.570 -0.270 -0.349 0.297 27 c C -0.049 173.937 174.090 -0.173 0.000 1.446 27 c CA 0.560 56.652 56.329 -0.394 0.000 2.016 27 c CB -3.036 39.108 42.510 -0.611 0.000 1.273 27 c HN 0.783 8.858 8.230 -0.289 -0.018 0.782 28 N N 1.442 120.097 118.700 -0.075 0.000 2.322 28 N HA -0.037 4.682 4.740 -0.036 0.000 0.194 28 N C 1.056 176.555 175.510 -0.019 0.000 1.126 28 N CA -0.578 52.456 53.050 -0.026 0.000 0.845 28 N CB -0.452 38.045 38.487 0.018 0.000 0.976 28 N HN -0.104 8.289 8.380 -0.041 -0.038 0.475 29 G N -0.440 108.344 108.800 -0.028 0.000 2.225 29 G HA2 -0.473 3.474 3.960 -0.020 0.000 0.264 29 G HA3 -0.473 3.477 3.960 -0.016 0.000 0.264 29 G C -1.562 173.338 174.900 0.000 0.000 1.060 29 G CA 0.827 45.917 45.100 -0.016 0.000 0.833 29 G HN -0.421 8.080 8.290 -0.047 -0.239 0.498 30 V N -1.317 118.603 119.914 0.011 0.000 2.760 30 V HA 0.094 4.223 4.120 0.014 0.000 0.309 30 V C -1.430 174.680 176.094 0.027 0.000 1.077 30 V CA -1.521 60.791 62.300 0.020 0.000 0.910 30 V CB 3.317 35.156 31.823 0.028 0.000 1.008 30 V HN -0.581 7.898 8.190 0.012 -0.282 0.424 31 D N 5.988 126.402 120.400 0.022 0.000 2.343 31 D HA 0.009 4.666 4.640 0.028 0.000 0.255 31 D C -0.889 175.427 176.300 0.026 0.000 1.187 31 D CA 0.897 54.911 54.000 0.024 0.000 0.875 31 D CB 0.630 41.439 40.800 0.016 0.000 1.136 31 D HN 0.081 8.462 8.370 0.018 0.000 0.469 32 D N 1.351 121.769 120.400 0.032 0.000 2.315 32 D HA 0.073 4.724 4.640 0.017 0.000 0.272 32 D C 0.928 177.235 176.300 0.013 0.000 1.238 32 D CA 0.623 54.637 54.000 0.024 0.000 1.160 32 D CB -0.104 40.718 40.800 0.037 0.000 1.780 32 D HN 0.182 8.574 8.370 0.038 0.000 0.484 33 c N 0.053 118.666 118.600 0.021 0.000 2.410 33 c HA -0.153 4.405 4.570 -0.019 0.000 0.281 33 c C 1.726 175.820 174.090 0.007 0.000 1.318 33 c CA 2.134 58.466 56.329 0.006 0.000 1.776 33 c CB -1.032 41.497 42.510 0.031 0.000 1.942 33 c HN 0.080 8.335 8.230 0.043 0.000 0.508 34 G N -0.396 108.412 108.800 0.014 0.000 2.812 34 G HA2 -0.389 3.577 3.960 0.010 0.000 0.219 34 G HA3 -0.389 3.574 3.960 0.005 0.000 0.219 34 G C -0.158 174.750 174.900 0.014 0.000 1.275 34 G CA 1.133 46.239 45.100 0.010 0.000 0.769 34 G HN 0.400 8.669 8.290 0.020 0.032 0.527 35 N N 2.311 121.021 118.700 0.017 0.000 2.383 35 N HA 0.009 4.759 4.740 0.016 0.000 0.192 35 N C -0.539 174.987 175.510 0.027 0.000 1.141 35 N CA -0.389 52.673 53.050 0.020 0.000 0.851 35 N CB 0.222 38.721 38.487 0.020 0.000 0.976 35 N HN -0.306 8.001 8.380 0.016 0.083 0.465 36 Q N -6.905 112.914 119.800 0.032 0.000 2.461 36 Q HA -0.387 3.978 4.340 0.041 0.000 0.273 36 Q C -1.432 174.598 176.000 0.050 0.000 1.163 36 Q CA 0.929 56.754 55.803 0.037 0.000 0.929 36 Q CB -2.881 25.871 28.738 0.025 0.000 1.334 36 Q HN 0.025 8.215 8.270 0.029 0.097 0.499 37 A N -2.815 120.043 122.820 0.065 0.000 1.898 37 A HA -0.237 4.122 4.320 0.066 0.000 0.214 37 A C 1.641 179.301 177.584 0.127 0.000 1.183 37 A CA 2.376 54.463 52.037 0.083 0.000 0.622 37 A CB 0.329 19.380 19.000 0.084 0.000 0.824 37 A HN 0.046 8.548 8.150 0.060 -0.316 0.444 38 D N -2.677 117.830 120.400 0.177 0.000 2.178 38 D HA -0.280 4.577 4.640 0.362 0.000 0.201 38 D C 0.138 176.495 176.300 0.096 0.000 0.980 38 D CA 2.442 56.602 54.000 0.268 0.000 0.842 38 D CB -1.097 39.948 40.800 0.407 0.000 0.948 38 D HN 0.337 8.800 8.370 0.156 0.000 0.472 39 E N -2.953 117.280 120.200 0.054 0.000 2.403 39 E HA -0.003 4.315 4.350 -0.053 0.000 0.188 39 E C -0.869 175.734 176.600 0.004 0.000 1.056 39 E CA -1.088 55.310 56.400 -0.004 0.000 0.892 39 E CB -1.075 28.625 29.700 0.001 0.000 1.049 39 E HN -0.154 8.231 8.360 0.073 0.019 0.465 40 D N 0.964 121.381 120.400 0.027 0.000 2.336 40 D HA -0.037 4.613 4.640 0.017 0.000 0.249 40 D C -0.295 176.014 176.300 0.015 0.000 1.213 40 D CA -0.194 53.821 54.000 0.025 0.000 0.870 40 D CB 0.311 41.135 40.800 0.041 0.000 1.076 40 D HN -0.594 7.599 8.370 0.052 0.208 0.483 41 N N 1.378 120.080 118.700 0.004 0.000 2.686 41 N HA -0.425 4.312 4.740 -0.006 0.000 0.261 41 N C -0.656 174.849 175.510 -0.007 0.000 1.001 41 N CA 0.916 53.966 53.050 -0.001 0.000 0.764 41 N CB -2.399 36.092 38.487 0.007 0.000 0.898 41 N HN 0.303 8.684 8.380 0.002 0.000 0.544 42 c N -1.645 116.937 118.600 -0.030 0.000 2.411 42 c HA -0.152 4.392 4.570 -0.043 0.000 0.279 42 c C 0.727 174.794 174.090 -0.037 0.000 1.288 42 c CA 2.000 58.293 56.329 -0.060 0.000 1.764 42 c CB -0.905 41.524 42.510 -0.135 0.000 1.974 42 c HN 0.325 8.534 8.230 -0.035 0.000 0.498 43 G N 0.000 108.782 108.800 -0.029 0.000 5.446 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 43 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 43 G HN 0.000 8.253 8.290 -0.030 0.020 0.925