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 1oqd_1_K DATA FIRST_RESID 1 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcNASVT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.077 174.090 -0.022 0.000 1.270 1 c CA 0.000 56.302 56.329 -0.045 0.000 1.963 1 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 2 S N -0.716 114.976 115.700 -0.013 0.000 4.209 2 S HA 0.427 4.897 4.470 0.000 0.000 0.225 2 S C -1.195 173.394 174.600 -0.018 0.000 1.128 2 S CA 0.325 58.521 58.200 -0.006 0.000 1.240 2 S CB -0.473 62.722 63.200 -0.008 0.000 1.892 2 S HN 2.058 nan 8.310 nan 0.000 0.639 3 Q N 1.824 121.612 119.800 -0.021 0.000 2.443 3 Q HA -0.251 4.089 4.340 0.000 0.000 0.337 3 Q C -1.029 174.917 176.000 -0.089 0.000 1.401 3 Q CA 1.181 56.962 55.803 -0.036 0.000 0.943 3 Q CB -2.795 25.924 28.738 -0.032 0.000 1.177 3 Q HN 0.720 nan 8.270 nan 0.000 0.394 4 N N -0.695 117.948 118.700 -0.095 0.000 2.708 4 N HA -0.208 4.532 4.740 0.000 0.000 0.249 4 N C -0.403 174.947 175.510 -0.266 0.000 1.097 4 N CA 1.909 54.824 53.050 -0.225 0.000 0.710 4 N CB -0.496 37.731 38.487 -0.435 0.000 1.032 4 N HN 0.860 nan 8.380 nan 0.000 0.551 5 E N -1.080 119.067 120.200 -0.088 0.000 3.032 5 E HA 0.682 5.032 4.350 0.000 0.000 0.229 5 E C -0.425 176.275 176.600 0.166 0.000 0.857 5 E CA -0.831 55.568 56.400 -0.003 0.000 1.257 5 E CB 0.997 30.678 29.700 -0.032 0.000 1.676 5 E HN 0.293 nan 8.360 nan 0.000 0.480 6 Y N -1.491 118.813 120.300 0.006 0.000 2.573 6 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 6 Y C -1.948 174.027 175.900 0.125 0.000 1.170 6 Y CA -1.328 56.804 58.100 0.054 0.000 1.078 6 Y CB 0.556 39.030 38.460 0.024 0.000 1.341 6 Y HN 0.376 nan 8.280 nan 0.000 0.459 7 F N 4.635 124.582 119.950 -0.006 0.000 2.375 7 F HA 0.332 4.859 4.527 0.000 0.000 0.362 7 F C 0.049 175.829 175.800 -0.034 0.000 1.129 7 F CA -0.765 57.178 58.000 -0.095 0.000 1.154 7 F CB 0.343 39.335 39.000 -0.014 0.000 1.205 7 F HN 0.683 nan 8.300 nan 0.000 0.513 8 D N 3.894 123.880 120.400 -0.689 0.000 2.338 8 D HA 0.035 4.675 4.640 0.000 0.000 0.255 8 D C 0.648 176.604 176.300 -0.574 0.000 1.237 8 D CA 0.290 54.035 54.000 -0.425 0.000 0.883 8 D CB 1.419 41.977 40.800 -0.402 0.000 1.087 8 D HN 0.582 nan 8.370 nan 0.000 0.485 9 S N 3.067 118.607 115.700 -0.267 0.000 2.481 9 S HA -0.113 4.357 4.470 0.000 0.000 0.231 9 S C 1.594 176.203 174.600 0.014 0.000 0.996 9 S CA -0.068 58.066 58.200 -0.109 0.000 0.942 9 S CB 0.136 63.354 63.200 0.029 0.000 0.768 9 S HN 0.518 nan 8.310 nan 0.000 0.520 10 L N 1.077 122.245 121.223 -0.091 0.000 2.131 10 L HA 0.227 4.567 4.340 0.000 0.000 0.206 10 L C 1.466 178.169 176.870 -0.278 0.000 1.087 10 L CA 1.665 56.425 54.840 -0.133 0.000 0.767 10 L CB -0.235 41.776 42.059 -0.079 0.000 0.917 10 L HN 0.264 nan 8.230 nan 0.000 0.441 11 L N -2.105 118.960 121.223 -0.263 0.000 2.616 11 L HA 0.172 4.513 4.340 0.000 0.000 0.229 11 L C 0.168 176.899 176.870 -0.231 0.000 1.110 11 L CA -0.075 54.604 54.840 -0.268 0.000 0.884 11 L CB -0.392 41.554 42.059 -0.189 0.000 1.115 11 L HN 0.318 nan 8.230 nan 0.000 0.481 12 H N -0.389 118.474 119.070 -0.346 0.000 2.770 12 H HA -0.117 4.439 4.556 0.000 0.000 0.309 12 H C 0.220 175.445 175.328 -0.172 0.000 1.206 12 H CA -0.080 55.772 56.048 -0.328 0.000 1.147 12 H CB -0.996 28.759 29.762 -0.012 0.000 1.422 12 H HN 0.575 nan 8.280 nan 0.000 0.420 13 A N -0.451 122.184 122.820 -0.308 0.000 2.567 13 A HA 0.638 4.958 4.320 0.000 0.000 0.289 13 A C -0.702 176.852 177.584 -0.050 0.000 1.177 13 A CA -0.241 51.805 52.037 0.015 0.000 0.694 13 A CB 1.409 20.388 19.000 -0.036 0.000 1.292 13 A HN 0.276 nan 8.150 nan 0.000 0.425 14 c N 1.438 120.060 118.600 0.036 0.000 2.273 14 c HA 0.697 5.267 4.570 0.000 0.000 0.328 14 c C -0.318 173.657 174.090 -0.191 0.000 1.275 14 c CA -0.483 55.817 56.329 -0.048 0.000 1.704 14 c CB -0.737 41.794 42.510 0.035 0.000 2.326 14 c HN 0.483 nan 8.230 nan 0.000 0.517 15 I N 4.369 124.694 120.570 -0.409 0.000 2.569 15 I HA 0.382 4.552 4.170 0.000 0.000 0.296 15 I C -2.395 173.643 176.117 -0.132 0.000 1.028 15 I CA -2.980 58.121 61.300 -0.331 0.000 1.082 15 I CB 1.531 39.237 38.000 -0.489 0.000 1.264 15 I HN 0.242 nan 8.210 nan 0.000 0.429 16 P HA 0.095 nan 4.420 nan 0.000 0.261 16 P C 0.865 178.227 177.300 0.104 0.000 1.203 16 P CA 0.079 63.181 63.100 0.002 0.000 0.767 16 P CB 0.377 32.080 31.700 0.005 0.000 0.785 17 c N 2.754 121.373 118.600 0.032 0.000 2.392 17 c HA -0.257 4.313 4.570 0.000 0.000 0.276 17 c C 2.507 176.684 174.090 0.146 0.000 1.212 17 c CA 1.186 57.560 56.329 0.075 0.000 1.791 17 c CB -1.271 41.175 42.510 -0.107 0.000 2.063 17 c HN 0.687 nan 8.230 nan 0.000 0.481 18 Q N 0.128 120.045 119.800 0.195 0.000 2.028 18 Q HA -0.283 4.058 4.340 0.000 0.000 0.213 18 Q C 2.175 178.270 176.000 0.158 0.000 1.017 18 Q CA 1.915 57.888 55.803 0.284 0.000 0.875 18 Q CB -0.533 28.361 28.738 0.259 0.000 0.962 18 Q HN 0.665 nan 8.270 nan 0.000 0.413 19 L N 0.161 121.464 121.223 0.134 0.000 2.085 19 L HA -0.304 4.036 4.340 0.000 0.000 0.218 19 L C 2.658 179.574 176.870 0.077 0.000 1.080 19 L CA 1.380 56.284 54.840 0.106 0.000 0.776 19 L CB -0.630 41.506 42.059 0.129 0.000 0.891 19 L HN 0.272 nan 8.230 nan 0.000 0.437 20 R N -0.666 119.868 120.500 0.058 0.000 2.062 20 R HA -0.068 4.272 4.340 0.000 0.000 0.229 20 R C 2.334 178.631 176.300 -0.004 0.000 1.128 20 R CA 1.486 57.569 56.100 -0.028 0.000 0.960 20 R CB -1.369 28.814 30.300 -0.194 0.000 0.855 20 R HN 0.422 nan 8.270 nan 0.000 0.432 21 c N 0.586 119.208 118.600 0.036 0.000 2.375 21 c HA -0.152 4.418 4.570 0.000 0.000 0.274 21 c C 2.781 176.885 174.090 0.023 0.000 1.190 21 c CA 1.328 57.682 56.329 0.042 0.000 1.775 21 c CB -1.190 41.374 42.510 0.090 0.000 2.067 21 c HN 0.497 nan 8.230 nan 0.000 0.463 22 S N -0.065 115.654 115.700 0.032 0.000 2.504 22 S HA -0.197 4.273 4.470 0.000 0.000 0.257 22 S C 1.521 176.126 174.600 0.009 0.000 0.986 22 S CA 1.785 59.997 58.200 0.021 0.000 0.965 22 S CB -0.180 63.037 63.200 0.028 0.000 0.744 22 S HN 0.953 nan 8.310 nan 0.000 0.523 23 S N -1.281 114.421 115.700 0.003 0.000 2.013 23 S HA -0.094 4.377 4.470 0.000 0.000 0.101 23 S C 0.118 174.713 174.600 -0.009 0.000 0.534 23 S CA 0.136 58.334 58.200 -0.003 0.000 1.602 23 S CB -1.446 61.754 63.200 -0.001 0.000 0.832 23 S HN 0.564 nan 8.310 nan 0.000 0.378 24 N N 3.804 122.496 118.700 -0.012 0.000 2.878 24 N HA 0.316 5.056 4.740 0.000 0.000 0.282 24 N C 0.172 175.662 175.510 -0.034 0.000 1.284 24 N CA 0.642 53.679 53.050 -0.021 0.000 1.053 24 N CB -0.560 37.914 38.487 -0.021 0.000 1.382 24 N HN 0.630 nan 8.380 nan 0.000 0.529 25 T N -2.606 111.931 114.554 -0.028 0.000 2.418 25 T HA -0.189 4.161 4.350 0.000 0.000 0.513 25 T C -1.877 172.791 174.700 -0.054 0.000 0.816 25 T CA -0.540 61.541 62.100 -0.032 0.000 3.342 25 T CB -1.408 67.446 68.868 -0.024 0.000 1.249 25 T HN 0.320 nan 8.240 nan 0.000 0.319 26 P HA 0.165 nan 4.420 nan 0.000 0.273 26 P C -1.673 175.554 177.300 -0.122 0.000 1.248 26 P CA -1.041 61.981 63.100 -0.129 0.000 0.817 26 P CB -0.047 31.588 31.700 -0.108 0.000 0.995 27 P HA 0.117 nan 4.420 nan 0.000 0.284 27 P C 0.925 178.193 177.300 -0.054 0.000 1.292 27 P CA -0.416 62.620 63.100 -0.107 0.000 0.800 27 P CB 0.567 32.185 31.700 -0.136 0.000 1.188 28 L N -0.678 120.533 121.223 -0.020 0.000 1.934 28 L HA -0.135 4.205 4.340 0.000 0.000 0.227 28 L C 1.645 178.523 176.870 0.014 0.000 1.084 28 L CA 2.970 57.812 54.840 0.003 0.000 0.790 28 L CB -3.058 39.009 42.059 0.013 0.000 0.896 28 L HN 0.307 nan 8.230 nan 0.000 0.437 29 T N -3.514 111.057 114.554 0.029 0.000 3.438 29 T HA -0.000 4.350 4.350 0.000 0.000 0.263 29 T C 1.185 175.914 174.700 0.049 0.000 1.199 29 T CA 0.636 62.763 62.100 0.045 0.000 1.019 29 T CB -0.899 68.008 68.868 0.066 0.000 0.942 29 T HN 0.598 nan 8.240 nan 0.000 0.562 30 c N -0.991 117.627 118.600 0.030 0.000 3.296 30 c HA 0.246 4.816 4.570 0.000 0.000 0.561 30 c C 2.398 176.532 174.090 0.074 0.000 1.292 30 c CA -0.254 56.098 56.329 0.039 0.000 2.601 30 c CB -0.202 42.283 42.510 -0.043 0.000 3.617 30 c HN 0.474 nan 8.230 nan 0.000 0.502 31 Q N 1.557 121.375 119.800 0.029 0.000 2.188 31 Q HA -0.277 4.063 4.340 0.000 0.000 0.217 31 Q C 2.169 178.200 176.000 0.052 0.000 1.018 31 Q CA 2.210 58.030 55.803 0.028 0.000 0.910 31 Q CB -0.051 28.692 28.738 0.009 0.000 0.979 31 Q HN 0.481 nan 8.270 nan 0.000 0.413 32 R N -0.862 119.678 120.500 0.066 0.000 2.113 32 R HA -0.201 4.140 4.340 0.000 0.000 0.231 32 R C 2.130 178.486 176.300 0.094 0.000 1.129 32 R CA 1.959 58.101 56.100 0.069 0.000 0.915 32 R CB -1.715 28.630 30.300 0.076 0.000 0.837 32 R HN 0.513 nan 8.270 nan 0.000 0.430 33 Y N 1.482 121.787 120.300 0.008 0.000 2.219 33 Y HA -0.255 4.296 4.550 0.000 0.000 0.283 33 Y C 0.945 176.848 175.900 0.006 0.000 1.191 33 Y CA 0.913 59.020 58.100 0.012 0.000 1.199 33 Y CB -0.163 38.310 38.460 0.022 0.000 0.972 33 Y HN 0.057 nan 8.280 nan 0.000 0.527 34 c N 3.441 122.082 118.600 0.068 0.000 2.861 34 c HA 0.251 4.821 4.570 0.000 0.000 0.542 34 c C 0.740 174.805 174.090 -0.041 0.000 1.074 34 c CA 0.195 56.517 56.329 -0.011 0.000 1.232 34 c CB -2.056 40.477 42.510 0.038 0.000 1.433 34 c HN 0.674 nan 8.230 nan 0.000 0.606 35 N N -0.253 118.394 118.700 -0.088 0.000 2.459 35 N HA -0.086 4.654 4.740 0.000 0.000 0.334 35 N C 1.261 176.719 175.510 -0.087 0.000 1.428 35 N CA 0.763 53.773 53.050 -0.067 0.000 2.732 35 N CB -1.002 37.466 38.487 -0.032 0.000 1.877 35 N HN 0.431 nan 8.380 nan 0.000 1.133 36 A N 1.153 123.905 122.820 -0.115 0.000 1.978 36 A HA -0.120 4.200 4.320 0.000 0.000 0.220 36 A C 2.236 179.726 177.584 -0.156 0.000 1.170 36 A CA 2.655 54.624 52.037 -0.113 0.000 0.636 36 A CB -0.449 18.489 19.000 -0.104 0.000 0.810 36 A HN 0.489 nan 8.150 nan 0.000 0.448 37 S N -0.797 114.761 115.700 -0.238 0.000 2.341 37 S HA -0.056 4.414 4.470 0.000 0.000 0.216 37 S C 1.763 176.293 174.600 -0.117 0.000 1.034 37 S CA 1.032 59.109 58.200 -0.206 0.000 0.964 37 S CB -1.051 61.981 63.200 -0.280 0.000 0.882 37 S HN 0.211 nan 8.310 nan 0.000 0.469 38 V N 2.380 122.232 119.914 -0.103 0.000 2.219 38 V HA -0.150 3.970 4.120 0.000 0.000 0.248 38 V C 2.188 178.253 176.094 -0.048 0.000 1.053 38 V CA 2.056 64.318 62.300 -0.064 0.000 1.009 38 V CB -1.639 30.152 31.823 -0.054 0.000 0.636 38 V HN 0.734 nan 8.190 nan 0.000 0.445 39 T N 0.000 114.527 114.554 -0.045 0.000 3.816 39 T HA 0.000 4.350 4.350 0.000 0.000 0.228 39 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 39 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658