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 1ajj_1_A DATA FIRST_RESID 4 DATA SEQUENCE PcSAFEFHcL SGEcIHSSWR cDGGPDcKDK SDEENcA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.177 177.300 -0.205 0.000 1.155 4 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 4 P CB 0.000 31.712 31.700 0.020 0.000 0.726 5 c N 1.185 119.561 118.600 -0.374 0.000 2.705 5 c HA 0.566 5.124 4.570 -0.019 0.000 0.382 5 c C 1.206 175.148 174.090 -0.246 0.000 1.322 5 c CA 0.124 56.227 56.329 -0.377 0.000 2.290 5 c CB -0.036 42.198 42.510 -0.460 0.000 2.650 5 c HN 0.398 nan 8.230 nan 0.000 0.695 6 S N 1.255 116.822 115.700 -0.222 0.000 2.593 6 S HA 0.404 4.863 4.470 -0.019 0.000 0.269 6 S C 0.357 174.807 174.600 -0.250 0.000 1.334 6 S CA -0.442 57.635 58.200 -0.205 0.000 1.015 6 S CB 0.452 63.548 63.200 -0.173 0.000 0.912 6 S HN 1.045 nan 8.310 nan 0.000 0.541 7 A N 1.246 123.854 122.820 -0.353 0.000 2.584 7 A HA 0.347 4.655 4.320 -0.019 0.000 0.239 7 A C 0.454 177.677 177.584 -0.601 0.000 1.043 7 A CA 0.173 51.810 52.037 -0.667 0.000 0.756 7 A CB -1.026 17.350 19.000 -1.041 0.000 0.963 7 A HN 0.956 nan 8.150 nan 0.000 0.511 8 F N -1.383 118.548 119.950 -0.032 0.000 2.558 8 F HA -0.213 4.301 4.527 -0.020 0.000 0.554 8 F C 0.756 176.554 175.800 -0.003 0.000 0.517 8 F CA 1.297 59.292 58.000 -0.008 0.000 1.084 8 F CB -2.124 36.875 39.000 -0.002 0.000 1.821 8 F HN 0.730 nan 8.300 nan 0.000 0.262 9 E N 1.256 121.496 120.200 0.066 0.000 2.392 9 E HA 0.237 4.576 4.350 -0.019 0.000 0.264 9 E C -0.129 176.508 176.600 0.061 0.000 1.024 9 E CA -0.452 55.961 56.400 0.020 0.000 0.903 9 E CB 0.456 30.086 29.700 -0.117 0.000 0.963 9 E HN 0.158 nan 8.360 nan 0.000 0.432 10 F N 2.611 122.570 119.950 0.014 0.000 2.456 10 F HA 0.060 4.573 4.527 -0.024 0.000 0.358 10 F C -0.021 175.834 175.800 0.093 0.000 1.095 10 F CA -0.064 57.978 58.000 0.069 0.000 1.216 10 F CB 0.454 39.513 39.000 0.098 0.000 1.125 10 F HN 0.411 nan 8.300 nan 0.000 0.549 11 H N 6.311 124.908 119.070 -0.788 0.000 2.641 11 H HA 0.314 4.877 4.556 0.012 0.000 0.295 11 H C -0.435 174.503 175.328 -0.650 0.000 1.070 11 H CA -1.074 54.661 56.048 -0.521 0.000 1.257 11 H CB 0.345 29.892 29.762 -0.358 0.000 1.393 11 H HN 0.758 nan 8.280 nan 0.000 0.464 12 c N 5.630 124.230 118.600 -0.001 0.000 2.657 12 c HA -0.070 4.489 4.570 -0.019 0.000 0.420 12 c C 2.235 176.265 174.090 -0.100 0.000 1.323 12 c CA -0.416 55.968 56.329 0.091 0.000 1.894 12 c CB -0.324 42.306 42.510 0.200 0.000 2.681 12 c HN 0.885 nan 8.230 nan 0.000 0.613 13 L N 2.643 123.833 121.223 -0.055 0.000 2.362 13 L HA -0.093 4.235 4.340 -0.019 0.000 0.219 13 L C 2.337 179.160 176.870 -0.079 0.000 1.134 13 L CA 1.266 56.040 54.840 -0.110 0.000 0.807 13 L CB -0.550 41.485 42.059 -0.039 0.000 0.927 13 L HN 0.924 nan 8.230 nan 0.000 0.447 14 S N -1.092 114.599 115.700 -0.015 0.000 2.607 14 S HA 0.182 4.641 4.470 -0.019 0.000 0.224 14 S C 1.556 176.157 174.600 0.002 0.000 0.969 14 S CA 0.463 58.665 58.200 0.003 0.000 0.927 14 S CB 0.526 63.750 63.200 0.039 0.000 0.772 14 S HN 0.564 nan 8.310 nan 0.000 0.533 15 G N 1.593 110.380 108.800 -0.022 0.000 2.339 15 G HA2 -0.222 3.726 3.960 -0.019 0.000 0.209 15 G HA3 -0.222 3.726 3.960 -0.019 0.000 0.209 15 G C -0.017 175.013 174.900 0.217 0.000 1.015 15 G CA -0.097 45.028 45.100 0.040 0.000 0.635 15 G HN 0.698 nan 8.290 nan 0.000 0.499 16 E N 1.126 121.420 120.200 0.157 0.000 2.374 16 E HA 0.473 4.811 4.350 -0.019 0.000 0.260 16 E C -0.428 176.263 176.600 0.152 0.000 1.101 16 E CA 0.009 56.486 56.400 0.129 0.000 0.907 16 E CB 1.121 30.882 29.700 0.101 0.000 1.014 16 E HN 0.317 nan 8.360 nan 0.000 0.427 17 c N 2.649 121.258 118.600 0.016 0.000 2.351 17 c HA 0.670 5.228 4.570 -0.019 0.000 0.326 17 c C 0.539 174.597 174.090 -0.053 0.000 1.272 17 c CA -0.681 55.609 56.329 -0.066 0.000 1.650 17 c CB -0.703 41.679 42.510 -0.214 0.000 2.257 17 c HN 0.724 nan 8.230 nan 0.000 0.505 18 I N -0.303 120.267 120.570 0.001 0.000 3.002 18 I HA 0.524 4.683 4.170 -0.019 0.000 0.310 18 I C -0.171 175.808 176.117 -0.231 0.000 1.087 18 I CA -0.628 60.616 61.300 -0.094 0.000 1.017 18 I CB 0.891 39.028 38.000 0.228 0.000 1.226 18 I HN 0.524 nan 8.210 nan 0.000 0.443 19 H N 2.426 121.141 119.070 -0.591 0.000 3.064 19 H HA -0.028 4.518 4.556 -0.018 0.000 0.329 19 H C 1.314 176.529 175.328 -0.188 0.000 1.020 19 H CA 0.989 56.702 56.048 -0.558 0.000 1.402 19 H CB 1.180 30.255 29.762 -1.144 0.000 1.379 19 H HN 0.873 nan 8.280 nan 0.000 0.594 20 S N 1.935 117.691 115.700 0.093 0.000 2.400 20 S HA -0.189 4.269 4.470 -0.019 0.000 0.232 20 S C 1.849 176.541 174.600 0.153 0.000 1.025 20 S CA 1.366 59.663 58.200 0.161 0.000 0.993 20 S CB -0.249 63.044 63.200 0.156 0.000 0.808 20 S HN 0.589 nan 8.310 nan 0.000 0.478 21 S N -0.075 115.713 115.700 0.145 0.000 2.507 21 S HA 0.034 4.492 4.470 -0.019 0.000 0.235 21 S C 0.744 175.570 174.600 0.376 0.000 0.988 21 S CA 0.489 58.814 58.200 0.207 0.000 0.944 21 S CB -0.561 62.764 63.200 0.207 0.000 0.762 21 S HN 0.742 nan 8.310 nan 0.000 0.526 22 W N 2.202 123.533 121.300 0.052 0.000 3.256 22 W HA 0.417 5.061 4.660 -0.027 0.000 0.269 22 W C 0.868 177.328 176.519 -0.100 0.000 1.310 22 W CA -1.344 56.006 57.345 0.008 0.000 1.673 22 W CB -0.569 28.936 29.460 0.075 0.000 1.115 22 W HN 0.065 nan 8.180 nan 0.000 0.686 23 R N 0.639 121.167 120.500 0.048 0.000 2.316 23 R HA 0.173 4.502 4.340 -0.019 0.000 0.314 23 R C 0.329 176.560 176.300 -0.116 0.000 1.069 23 R CA -0.121 55.837 56.100 -0.237 0.000 0.959 23 R CB -0.537 29.626 30.300 -0.230 0.000 0.987 23 R HN 0.144 nan 8.270 nan 0.000 0.446 24 c N 4.690 123.201 118.600 -0.148 0.000 4.167 24 c HA -0.112 4.446 4.570 -0.019 0.000 0.302 24 c C 0.604 174.665 174.090 -0.047 0.000 1.384 24 c CA 1.110 57.389 56.329 -0.084 0.000 2.041 24 c CB -2.135 40.338 42.510 -0.061 0.000 1.303 24 c HN 0.964 nan 8.230 nan 0.000 0.718 25 D N -1.044 119.326 120.400 -0.049 0.000 2.398 25 D HA 0.388 5.016 4.640 -0.019 0.000 0.210 25 D C 1.444 177.699 176.300 -0.074 0.000 1.094 25 D CA 0.981 54.953 54.000 -0.047 0.000 0.839 25 D CB 0.027 40.801 40.800 -0.042 0.000 0.963 25 D HN 1.051 nan 8.370 nan 0.000 0.506 26 G N -0.180 108.576 108.800 -0.073 0.000 2.399 26 G HA2 -0.160 3.788 3.960 -0.019 0.000 0.216 26 G HA3 -0.160 3.788 3.960 -0.019 0.000 0.216 26 G C 0.690 175.539 174.900 -0.085 0.000 1.096 26 G CA -0.108 44.950 45.100 -0.071 0.000 0.650 26 G HN 0.791 nan 8.290 nan 0.000 0.512 27 G N 2.267 110.994 108.800 -0.123 0.000 2.353 27 G HA2 0.623 4.572 3.960 -0.019 0.000 0.284 27 G HA3 0.623 4.572 3.960 -0.019 0.000 0.284 27 G C -2.216 172.617 174.900 -0.112 0.000 1.172 27 G CA -0.599 44.421 45.100 -0.134 0.000 0.854 27 G HN 0.330 nan 8.290 nan 0.000 0.485 28 P HA 0.171 nan 4.420 nan 0.000 0.271 28 P C -0.344 176.944 177.300 -0.018 0.000 1.233 28 P CA -0.084 62.997 63.100 -0.032 0.000 0.764 28 P CB 1.797 33.488 31.700 -0.015 0.000 0.825 29 D N 1.039 121.461 120.400 0.036 0.000 2.470 29 D HA 0.033 4.661 4.640 -0.019 0.000 0.238 29 D C 0.373 176.766 176.300 0.156 0.000 1.054 29 D CA 0.514 54.579 54.000 0.109 0.000 0.896 29 D CB 0.141 41.095 40.800 0.257 0.000 1.118 29 D HN 0.314 nan 8.370 nan 0.000 0.497 30 c N 1.787 120.481 118.600 0.157 0.000 2.604 30 c HA 0.183 4.742 4.570 -0.019 0.000 0.396 30 c C 2.056 176.209 174.090 0.106 0.000 1.282 30 c CA -0.522 55.904 56.329 0.162 0.000 2.292 30 c CB 1.265 43.897 42.510 0.203 0.000 2.633 30 c HN 0.208 nan 8.230 nan 0.000 0.620 31 K N 1.098 121.554 120.400 0.093 0.000 2.103 31 K HA -0.159 4.149 4.320 -0.019 0.000 0.207 31 K C 1.095 177.728 176.600 0.055 0.000 1.048 31 K CA 1.931 58.257 56.287 0.064 0.000 0.930 31 K CB -0.061 32.472 32.500 0.055 0.000 0.716 31 K HN 0.803 nan 8.250 nan 0.000 0.444 32 D N -0.243 120.195 120.400 0.065 0.000 2.363 32 D HA 0.005 4.634 4.640 -0.019 0.000 0.214 32 D C -0.230 176.106 176.300 0.060 0.000 1.093 32 D CA -0.020 54.013 54.000 0.055 0.000 0.837 32 D CB 0.132 40.963 40.800 0.052 0.000 0.948 32 D HN -0.009 nan 8.370 nan 0.000 0.507 33 K N -0.236 120.205 120.400 0.069 0.000 3.130 33 K HA -0.226 4.083 4.320 -0.019 0.000 0.282 33 K C 1.170 177.813 176.600 0.071 0.000 1.145 33 K CA 0.865 57.187 56.287 0.057 0.000 0.831 33 K CB -2.066 30.452 32.500 0.030 0.000 1.226 33 K HN 0.380 nan 8.250 nan 0.000 0.478 34 S N 0.758 116.534 115.700 0.127 0.000 2.442 34 S HA -0.184 4.274 4.470 -0.019 0.000 0.236 34 S C 1.481 176.184 174.600 0.171 0.000 1.007 34 S CA 1.344 59.649 58.200 0.175 0.000 0.965 34 S CB -0.186 63.154 63.200 0.233 0.000 0.773 34 S HN 0.488 nan 8.310 nan 0.000 0.504 35 D N 1.216 121.665 120.400 0.082 0.000 2.310 35 D HA -0.126 4.502 4.640 -0.019 0.000 0.212 35 D C 1.134 177.251 176.300 -0.304 0.000 0.965 35 D CA 0.770 54.522 54.000 -0.412 0.000 0.879 35 D CB -0.219 40.423 40.800 -0.263 0.000 0.921 35 D HN 0.387 nan 8.370 nan 0.000 0.510 36 E N 0.060 120.193 120.200 -0.111 0.000 2.526 36 E HA 0.093 4.431 4.350 -0.019 0.000 0.208 36 E C 0.095 176.672 176.600 -0.040 0.000 0.997 36 E CA -0.147 56.206 56.400 -0.079 0.000 0.961 36 E CB 0.560 30.230 29.700 -0.050 0.000 1.030 36 E HN 0.269 nan 8.360 nan 0.000 0.483 37 E N 2.003 122.195 120.200 -0.013 0.000 2.344 37 E HA 0.053 4.391 4.350 -0.019 0.000 0.270 37 E C 0.236 176.842 176.600 0.010 0.000 1.021 37 E CA -0.003 56.406 56.400 0.014 0.000 0.887 37 E CB 0.379 30.108 29.700 0.048 0.000 0.997 37 E HN 0.045 nan 8.360 nan 0.000 0.429 38 N N 1.058 119.764 118.700 0.010 0.000 2.754 38 N HA -0.181 4.548 4.740 -0.019 0.000 0.248 38 N C -1.074 174.435 175.510 -0.001 0.000 1.093 38 N CA 0.604 53.660 53.050 0.010 0.000 0.699 38 N CB -1.739 36.763 38.487 0.025 0.000 1.016 38 N HN 0.307 nan 8.380 nan 0.000 0.552 39 c N 0.665 119.257 118.600 -0.013 0.000 2.319 39 c HA 0.856 5.414 4.570 -0.019 0.000 0.323 39 c C 1.033 175.112 174.090 -0.017 0.000 1.277 39 c CA -0.695 55.620 56.329 -0.022 0.000 1.517 39 c CB 0.990 43.475 42.510 -0.042 0.000 2.206 39 c HN 0.525 nan 8.230 nan 0.000 0.486 40 A N 0.000 122.812 122.820 -0.013 0.000 2.254 40 A HA 0.000 4.308 4.320 -0.019 0.000 0.244 40 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 40 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 40 A HN 0.000 nan 8.150 nan 0.000 0.486