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 1k36_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSITKCSSDM NGYCLHGQCI YLVDMSQNYC RCEVGYTGVR CEHFFL 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 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 1 V C 0.000 176.075 176.094 -0.031 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 2 S N 7.105 122.782 115.700 -0.040 0.000 2.524 2 S HA 0.278 4.744 4.470 -0.007 0.000 0.227 2 S C -2.014 172.574 174.600 -0.020 0.000 1.304 2 S CA 0.075 58.265 58.200 -0.017 0.000 1.185 2 S CB 0.207 63.404 63.200 -0.005 0.000 1.104 2 S HN 0.062 8.337 8.310 -0.058 0.000 0.475 3 I N 2.229 122.790 120.570 -0.015 0.000 3.191 3 I HA 0.833 5.210 4.170 0.046 -0.179 0.313 3 I C -1.762 174.394 176.117 0.065 0.000 1.193 3 I CA -1.024 60.279 61.300 0.004 0.000 0.968 3 I CB 4.216 42.141 38.000 -0.126 0.000 1.262 3 I HN 0.185 8.386 8.210 -0.016 0.000 0.456 4 T N 3.314 117.950 114.554 0.137 0.000 2.841 4 T HA 0.317 4.693 4.350 0.044 0.000 0.296 4 T C -2.321 172.436 174.700 0.094 0.000 1.166 4 T CA -1.257 60.897 62.100 0.091 0.000 1.007 4 T CB 2.861 71.765 68.868 0.060 0.000 1.253 4 T HN 0.024 8.363 8.240 0.202 0.022 0.511 5 K N 0.400 120.829 120.400 0.047 0.000 2.440 5 K HA 0.151 4.683 4.320 0.070 -0.170 0.252 5 K C -0.188 176.446 176.600 0.057 0.000 1.044 5 K CA -0.493 55.826 56.287 0.053 0.000 0.962 5 K CB 1.063 33.578 32.500 0.026 0.000 1.269 5 K HN 0.071 8.333 8.250 0.020 0.000 0.505 6 C N -1.699 117.633 119.300 0.052 0.000 2.668 6 C HA 0.228 4.716 4.460 0.046 0.000 0.355 6 C C -0.655 174.346 174.990 0.017 0.000 1.277 6 C CA -0.775 58.272 59.018 0.047 0.000 1.787 6 C CB 1.143 28.926 27.740 0.072 0.000 2.233 6 C HN 0.505 8.764 8.230 0.048 0.000 0.495 7 S N -0.264 115.442 115.700 0.010 0.000 2.702 7 S HA 0.204 4.672 4.470 -0.003 0.000 0.272 7 S C -0.893 173.711 174.600 0.007 0.000 1.068 7 S CA -1.210 56.990 58.200 0.000 0.000 0.964 7 S CB 1.265 64.458 63.200 -0.013 0.000 1.307 7 S HN 0.347 8.668 8.310 0.017 0.000 0.567 8 S N 0.466 116.167 115.700 0.003 0.000 2.655 8 S HA 0.041 4.515 4.470 0.007 0.000 0.265 8 S C -0.134 174.471 174.600 0.010 0.000 1.240 8 S CA 0.658 58.861 58.200 0.005 0.000 0.986 8 S CB 0.429 63.630 63.200 0.001 0.000 0.985 8 S HN -0.087 8.222 8.310 -0.002 0.000 0.562 9 D N -1.454 118.952 120.400 0.010 0.000 2.931 9 D HA -0.271 4.377 4.640 0.013 0.000 0.228 9 D C -1.231 175.082 176.300 0.021 0.000 1.180 9 D CA 1.789 55.797 54.000 0.014 0.000 0.784 9 D CB -0.723 40.083 40.800 0.010 0.000 1.093 9 D HN 0.417 8.792 8.370 0.008 0.000 0.421 10 M N -2.856 116.760 119.600 0.026 0.000 2.300 10 M HA 0.012 4.516 4.480 0.040 0.000 0.313 10 M C -1.009 175.323 176.300 0.054 0.000 0.988 10 M CA 0.114 55.438 55.300 0.040 0.000 1.012 10 M CB 1.087 33.711 32.600 0.041 0.000 1.586 10 M HN -0.184 8.070 8.290 0.023 0.049 0.562 11 N N -0.057 118.668 118.700 0.042 0.000 3.105 11 N HA 0.157 4.935 4.740 0.064 0.000 0.256 11 N C -0.459 175.075 175.510 0.041 0.000 1.174 11 N CA -0.245 52.831 53.050 0.043 0.000 1.030 11 N CB -0.079 38.418 38.487 0.017 0.000 1.305 11 N HN -0.181 8.217 8.380 0.030 0.000 0.509 12 G N 0.189 109.034 108.800 0.076 0.000 4.424 12 G HA2 0.221 4.204 3.960 0.039 0.000 0.287 12 G HA3 0.221 4.221 3.960 0.067 0.000 0.287 12 G C -1.663 173.321 174.900 0.140 0.000 1.023 12 G CA 0.266 45.410 45.100 0.073 0.000 0.790 12 G HN 0.099 8.453 8.290 0.106 0.000 0.468 13 Y N 0.391 120.683 120.300 -0.013 0.000 3.199 13 Y HA 0.213 4.759 4.550 -0.006 0.000 0.211 13 Y C -1.458 174.427 175.900 -0.024 0.000 0.959 13 Y CA -0.523 57.569 58.100 -0.013 0.000 1.528 13 Y CB 1.049 39.503 38.460 -0.011 0.000 1.487 13 Y HN -0.675 7.698 8.280 0.155 0.000 0.403 14 C N 0.757 119.920 119.300 -0.229 0.000 2.325 14 C HA 0.291 4.411 4.460 -0.566 0.000 0.347 14 C C 0.243 175.096 174.990 -0.228 0.000 1.263 14 C CA -1.725 57.093 59.018 -0.334 0.000 1.806 14 C CB 0.248 27.926 27.740 -0.103 0.000 2.405 14 C HN -0.077 8.233 8.230 0.133 0.000 0.537 15 L N 2.817 123.862 121.223 -0.296 0.000 2.221 15 L HA 0.101 4.234 4.340 -0.345 0.000 0.202 15 L C 0.317 176.762 176.870 -0.708 0.000 1.074 15 L CA 1.168 55.718 54.840 -0.483 0.000 0.795 15 L CB 0.282 42.012 42.059 -0.549 0.000 0.960 15 L HN -0.244 7.819 8.230 -0.277 0.000 0.458 16 H N -1.180 117.743 119.070 -0.244 0.000 2.643 16 H HA 0.141 4.645 4.556 -0.086 0.000 0.259 16 H C -1.664 173.562 175.328 -0.170 0.000 1.298 16 H CA -0.897 55.036 56.048 -0.192 0.000 1.301 16 H CB -1.086 28.502 29.762 -0.289 0.000 1.422 16 H HN -0.801 7.350 8.280 -0.214 0.000 0.521 17 G N -1.113 107.667 108.800 -0.034 0.000 2.322 17 G HA2 0.054 3.997 3.960 0.035 0.000 0.295 17 G HA3 0.054 4.165 3.960 -0.009 -0.157 0.295 17 G C -2.528 172.384 174.900 0.020 0.000 1.369 17 G CA 0.386 45.489 45.100 0.005 0.000 0.821 17 G HN -0.595 7.658 8.290 -0.061 0.000 0.536 18 Q N -1.331 118.502 119.800 0.056 0.000 2.230 18 Q HA 0.247 4.613 4.340 0.044 0.000 0.253 18 Q C -0.613 175.447 176.000 0.099 0.000 0.919 18 Q CA -1.291 54.551 55.803 0.065 0.000 0.908 18 Q CB 2.534 31.314 28.738 0.070 0.000 1.245 18 Q HN -0.089 8.225 8.270 0.072 0.000 0.437 19 C N 3.132 122.486 119.300 0.090 0.000 2.435 19 C HA 0.057 4.608 4.460 0.151 0.000 0.375 19 C C -0.801 174.273 174.990 0.140 0.000 1.281 19 C CA 0.223 59.314 59.018 0.123 0.000 1.963 19 C CB -0.370 27.426 27.740 0.092 0.000 2.490 19 C HN 0.602 8.871 8.230 0.065 0.000 0.557 20 I N 2.975 123.662 120.570 0.195 0.000 3.516 20 I HA 0.919 5.335 4.170 0.138 -0.163 0.307 20 I C -1.796 174.471 176.117 0.250 0.000 1.157 20 I CA -3.413 57.994 61.300 0.180 0.000 0.983 20 I CB 3.369 41.447 38.000 0.130 0.000 1.351 20 I HN 0.430 8.780 8.210 0.234 0.000 0.484 21 Y N 1.039 121.366 120.300 0.045 0.000 2.362 21 Y HA 0.374 5.129 4.550 0.088 -0.152 0.326 21 Y C -2.026 173.881 175.900 0.011 0.000 1.083 21 Y CA -1.317 56.812 58.100 0.049 0.000 1.073 21 Y CB 3.040 41.515 38.460 0.024 0.000 1.211 21 Y HN 0.007 8.462 8.280 0.182 -0.067 0.433 22 L N 7.067 127.961 121.223 -0.547 0.000 2.367 22 L HA -0.031 4.179 4.340 -0.217 0.000 0.275 22 L C -1.024 175.535 176.870 -0.518 0.000 1.129 22 L CA 0.430 55.038 54.840 -0.387 0.000 0.839 22 L CB 0.571 42.497 42.059 -0.220 0.000 1.133 22 L HN 0.150 8.067 8.230 -0.523 0.000 0.453 23 V N 3.488 123.328 119.914 -0.124 0.000 2.825 23 V HA -0.252 3.992 4.120 0.206 0.000 0.246 23 V C 1.045 177.133 176.094 -0.009 0.000 1.068 23 V CA 2.406 64.738 62.300 0.053 0.000 1.088 23 V CB 0.694 32.591 31.823 0.124 0.000 0.733 23 V HN -0.040 8.108 8.190 -0.069 0.000 0.468 24 D N 0.149 120.526 120.400 -0.039 0.000 2.277 24 D HA -0.167 4.468 4.640 -0.008 0.000 0.208 24 D C 0.146 176.419 176.300 -0.044 0.000 0.962 24 D CA 1.969 55.953 54.000 -0.027 0.000 0.865 24 D CB -0.383 40.403 40.800 -0.023 0.000 0.939 24 D HN 0.011 8.350 8.370 -0.052 0.000 0.510 25 M N 0.606 120.153 119.600 -0.088 0.000 2.952 25 M HA 0.101 4.544 4.480 -0.062 0.000 0.259 25 M C -1.302 174.889 176.300 -0.181 0.000 1.306 25 M CA -1.379 53.865 55.300 -0.093 0.000 0.626 25 M CB 1.488 34.051 32.600 -0.062 0.000 1.423 25 M HN -0.649 7.530 8.290 -0.123 0.037 0.459 26 S N 2.111 117.701 115.700 -0.182 0.000 3.478 26 S HA -0.282 4.005 4.470 -0.618 -0.189 0.403 26 S C -0.294 174.159 174.600 -0.245 0.000 0.835 26 S CA 1.288 59.330 58.200 -0.263 0.000 2.026 26 S CB -1.351 61.856 63.200 0.013 0.000 1.111 26 S HN 0.035 8.285 8.310 -0.099 0.000 0.648 27 Q N 2.921 122.471 119.800 -0.416 0.000 2.685 27 Q HA 0.120 4.400 4.340 -0.101 0.000 0.301 27 Q C -2.592 173.306 176.000 -0.170 0.000 0.924 27 Q CA -1.460 54.226 55.803 -0.195 0.000 0.755 27 Q CB 2.288 30.942 28.738 -0.139 0.000 1.470 27 Q HN -0.526 7.287 8.270 -0.761 0.000 0.434 28 N N 0.416 119.072 118.700 -0.073 0.000 2.411 28 N HA -0.048 4.747 4.740 0.091 0.000 0.259 28 N C -1.459 174.056 175.510 0.008 0.000 1.103 28 N CA 0.062 53.111 53.050 -0.002 0.000 0.954 28 N CB 0.669 39.124 38.487 -0.054 0.000 1.085 28 N HN 0.239 8.563 8.380 -0.094 0.000 0.485 29 Y N 8.892 129.171 120.300 -0.035 0.000 2.491 29 Y HA 0.198 4.737 4.550 -0.017 0.000 0.334 29 Y C -1.956 173.979 175.900 0.057 0.000 0.969 29 Y CA -1.027 57.069 58.100 -0.007 0.000 1.241 29 Y CB 1.067 39.508 38.460 -0.033 0.000 1.105 29 Y HN -0.312 8.099 8.280 0.219 0.000 0.503 30 C N 9.408 128.761 119.300 0.088 0.000 2.251 30 C HA 0.545 5.316 4.460 0.234 -0.170 0.323 30 C C -1.033 174.011 174.990 0.090 0.000 1.241 30 C CA -1.008 58.117 59.018 0.177 0.000 1.601 30 C CB 0.464 28.351 27.740 0.245 0.000 2.251 30 C HN 0.628 8.820 8.230 -0.063 0.000 0.488 31 R N 5.329 125.944 120.500 0.193 0.000 2.316 31 R HA 0.198 4.604 4.340 0.110 0.000 0.314 31 R C -0.993 175.348 176.300 0.069 0.000 1.069 31 R CA -1.124 55.069 56.100 0.155 0.000 0.959 31 R CB 0.057 30.498 30.300 0.237 0.000 0.987 31 R HN 0.085 8.510 8.270 0.259 0.000 0.446 32 C N 5.291 124.605 119.300 0.023 0.000 2.553 32 C HA 0.283 4.856 4.460 -0.064 -0.151 0.345 32 C C 0.044 175.064 174.990 0.049 0.000 1.369 32 C CA -0.371 58.633 59.018 -0.023 0.000 2.447 32 C CB 1.130 28.827 27.740 -0.072 0.000 2.358 32 C HN 0.648 8.888 8.230 0.017 0.000 0.676 33 E N 1.285 121.533 120.200 0.081 0.000 2.257 33 E HA -0.029 4.400 4.350 0.131 0.000 0.278 33 E C -0.364 176.369 176.600 0.220 0.000 1.049 33 E CA -0.394 56.114 56.400 0.179 0.000 0.876 33 E CB 0.681 30.548 29.700 0.279 0.000 1.035 33 E HN -0.012 8.344 8.360 -0.008 0.000 0.419 34 V N 6.779 126.785 119.914 0.154 0.000 2.484 34 V HA -0.319 3.881 4.120 0.132 0.000 0.276 34 V C 0.365 176.557 176.094 0.163 0.000 0.976 34 V CA 2.180 64.563 62.300 0.139 0.000 1.141 34 V CB -0.889 30.994 31.823 0.100 0.000 0.975 34 V HN 0.570 8.835 8.190 0.125 0.000 0.466 35 G N 5.179 114.090 108.800 0.186 0.000 2.935 35 G HA2 -0.185 3.849 3.960 0.122 0.000 0.213 35 G HA3 -0.185 3.887 3.960 0.186 0.000 0.213 35 G C -1.538 173.441 174.900 0.133 0.000 0.984 35 G CA -0.108 45.090 45.100 0.162 0.000 0.790 35 G HN -0.128 8.277 8.290 0.191 0.000 0.538 36 Y N -0.425 119.926 120.300 0.085 0.000 2.260 36 Y HA -0.118 4.448 4.550 0.026 0.000 0.339 36 Y C -0.522 175.333 175.900 -0.074 0.000 1.317 36 Y CA 2.008 60.101 58.100 -0.011 0.000 1.514 36 Y CB 1.077 39.498 38.460 -0.065 0.000 1.382 36 Y HN -0.559 7.948 8.280 0.378 0.000 0.581 37 T N 1.842 116.329 114.554 -0.113 0.000 3.269 37 T HA 0.103 4.441 4.350 -0.021 0.000 0.269 37 T C -1.539 173.159 174.700 -0.004 0.000 0.993 37 T CA -1.001 61.045 62.100 -0.090 0.000 0.909 37 T CB 0.784 69.626 68.868 -0.044 0.000 1.115 37 T HN -0.181 7.863 8.240 -0.327 0.000 0.543 38 G N 0.868 109.679 108.800 0.019 0.000 2.673 38 G HA2 0.110 4.208 3.960 0.230 0.000 0.292 38 G HA3 0.110 4.441 3.960 0.619 0.000 0.292 38 G C -1.706 173.261 174.900 0.112 0.000 1.450 38 G CA -0.815 44.434 45.100 0.248 0.000 0.837 38 G HN -0.477 7.751 8.290 0.012 0.069 0.505 39 V N 1.290 121.261 119.914 0.095 0.000 3.226 39 V HA 0.031 4.167 4.120 0.028 0.000 0.385 39 V C -0.597 175.515 176.094 0.030 0.000 1.268 39 V CA -1.516 60.812 62.300 0.047 0.000 1.443 39 V CB -1.665 30.187 31.823 0.048 0.000 1.290 39 V HN 0.289 8.548 8.190 0.114 0.000 0.490 40 R N 0.400 120.877 120.500 -0.038 0.000 2.486 40 R HA 0.034 4.170 4.340 -0.340 0.000 0.388 40 R C -0.566 175.551 176.300 -0.306 0.000 0.810 40 R CA -0.883 55.076 56.100 -0.234 0.000 1.057 40 R CB 0.348 30.557 30.300 -0.151 0.000 1.670 40 R HN -0.499 7.652 8.270 -0.011 0.113 0.551 41 C N -0.352 118.766 119.300 -0.303 0.000 1.954 41 C HA -0.225 3.509 4.460 -1.211 0.000 0.182 41 C C -0.625 174.146 174.990 -0.366 0.000 1.140 41 C CA 0.378 59.000 59.018 -0.660 0.000 3.049 41 C CB -2.415 25.037 27.740 -0.480 0.000 1.793 41 C HN 0.202 8.307 8.230 -0.209 0.000 0.226 42 E N 1.525 121.591 120.200 -0.223 0.000 2.662 42 E HA -0.052 4.519 4.350 0.368 0.000 0.205 42 E C -1.500 175.377 176.600 0.462 0.000 1.003 42 E CA 0.708 57.242 56.400 0.222 0.000 1.685 42 E CB 2.276 32.090 29.700 0.190 0.000 2.386 42 E HN 0.476 8.695 8.360 -0.235 0.000 1.092 43 H N -2.838 116.488 119.070 0.427 0.000 2.646 43 H HA 0.281 4.982 4.556 0.241 0.000 0.328 43 H C -1.853 173.593 175.328 0.198 0.000 0.998 43 H CA -2.406 53.828 56.048 0.309 0.000 1.225 43 H CB 0.287 30.151 29.762 0.169 0.000 1.457 43 H HN -0.489 8.114 8.280 0.539 0.000 0.505 44 F N 5.928 125.661 119.950 -0.361 0.000 2.438 44 F HA 0.037 3.725 4.527 -1.398 0.000 0.360 44 F C -0.783 174.828 175.800 -0.316 0.000 1.118 44 F CA -1.680 55.847 58.000 -0.788 0.000 1.164 44 F CB 1.010 39.585 39.000 -0.708 0.000 1.131 44 F HN 0.458 8.832 8.300 0.122 0.000 0.527 45 F N 9.118 128.576 119.950 -0.820 0.000 2.234 45 F HA -0.125 4.212 4.527 -0.318 0.000 0.296 45 F C -1.201 174.138 175.800 -0.768 0.000 1.089 45 F CA 0.464 58.129 58.000 -0.559 0.000 1.343 45 F CB 0.587 39.361 39.000 -0.377 0.000 1.040 45 F HN 0.347 8.291 8.300 -0.594 0.000 0.498 46 L N 0.000 119.857 121.223 -2.277 0.000 2.949 46 L HA 0.000 3.309 4.340 -1.719 0.000 0.249 46 L CA 0.000 53.708 54.840 -1.886 0.000 0.813 46 L CB 0.000 41.157 42.059 -1.503 0.000 0.961 46 L HN 0.000 6.808 8.230 -2.370 0.000 0.502