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 2kwx_1_C DATA FIRST_RESID 23 DATA SEQUENCE SDPLAVAASI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.471 4.470 0.002 0.000 0.327 23 S C 0.000 174.601 174.600 0.002 0.000 1.055 23 S CA 0.000 58.201 58.200 0.002 0.000 1.107 23 S CB 0.000 63.201 63.200 0.002 0.000 0.593 24 D N 2.485 122.887 120.400 0.002 0.000 2.934 24 D HA 0.168 4.809 4.640 0.002 0.000 0.249 24 D C -1.957 174.345 176.300 0.002 0.000 1.293 24 D CA -0.778 53.223 54.000 0.002 0.000 0.812 24 D CB 1.120 41.921 40.800 0.002 0.000 1.439 24 D HN -0.378 7.993 8.370 0.002 0.000 0.555 25 P HA -0.216 4.206 4.420 0.004 0.000 0.216 25 P C 1.130 178.432 177.300 0.003 0.000 1.150 25 P CA 1.568 64.670 63.100 0.003 0.000 0.843 25 P CB 0.143 31.844 31.700 0.003 0.000 0.787 26 L N -1.953 119.271 121.223 0.002 0.000 1.989 26 L HA -0.276 4.065 4.340 0.002 0.000 0.211 26 L C 1.544 178.416 176.870 0.003 0.000 1.071 26 L CA 3.025 57.866 54.840 0.002 0.000 0.749 26 L CB -0.713 41.346 42.059 0.001 0.000 0.890 26 L HN -0.150 8.059 8.230 0.002 0.022 0.431 27 A N -1.775 121.046 122.820 0.003 0.000 1.877 27 A HA -0.311 4.011 4.320 0.003 0.000 0.216 27 A C 2.176 179.763 177.584 0.005 0.000 1.186 27 A CA 3.079 55.118 52.037 0.003 0.000 0.620 27 A CB -1.129 17.873 19.000 0.003 0.000 0.822 27 A HN -0.615 7.536 8.150 0.002 0.000 0.443 28 V N -0.106 119.811 119.914 0.005 0.000 2.490 28 V HA -0.307 3.818 4.120 0.007 0.000 0.250 28 V C 2.086 178.185 176.094 0.008 0.000 1.061 28 V CA 3.555 65.859 62.300 0.007 0.000 1.064 28 V CB -0.731 31.095 31.823 0.006 0.000 0.670 28 V HN -0.087 8.106 8.190 0.004 0.000 0.461 29 A N -0.763 122.061 122.820 0.007 0.000 1.933 29 A HA -0.302 4.023 4.320 0.008 0.000 0.218 29 A C 1.826 179.415 177.584 0.009 0.000 1.175 29 A CA 3.183 55.224 52.037 0.007 0.000 0.628 29 A CB -1.149 17.854 19.000 0.004 0.000 0.814 29 A HN 0.388 8.316 8.150 0.005 0.225 0.444 30 A N -1.511 121.313 122.820 0.008 0.000 1.858 30 A HA -0.311 4.014 4.320 0.009 0.000 0.216 30 A C 2.197 179.790 177.584 0.015 0.000 1.190 30 A CA 3.164 55.207 52.037 0.010 0.000 0.617 30 A CB -0.627 18.377 19.000 0.007 0.000 0.827 30 A HN -0.104 7.938 8.150 0.006 0.112 0.443 31 S N -0.169 115.539 115.700 0.013 0.000 2.348 31 S HA -0.330 4.149 4.470 0.016 0.000 0.221 31 S C 1.994 176.607 174.600 0.022 0.000 1.033 31 S CA 3.182 61.391 58.200 0.016 0.000 1.010 31 S CB -0.474 62.733 63.200 0.011 0.000 0.891 31 S HN -0.313 8.003 8.310 0.010 0.000 0.442 32 I N 2.536 123.119 120.570 0.020 0.000 2.264 32 I HA -0.366 3.819 4.170 0.025 0.000 0.248 32 I C 1.216 177.354 176.117 0.035 0.000 1.111 32 I CA 2.465 63.780 61.300 0.025 0.000 1.382 32 I CB -0.128 37.884 38.000 0.019 0.000 1.060 32 I HN -0.145 8.074 8.210 0.016 0.000 0.418 33 I N -1.032 119.558 120.570 0.032 0.000 2.226 33 I HA -0.559 3.635 4.170 0.039 0.000 0.245 33 I C 1.879 178.044 176.117 0.080 0.000 1.100 33 I CA 4.246 65.570 61.300 0.041 0.000 1.374 33 I CB -0.504 37.507 38.000 0.020 0.000 1.057 33 I HN -0.221 7.994 8.210 0.024 0.010 0.413 34 G N 0.172 109.015 108.800 0.071 0.000 2.433 34 G HA2 -0.315 3.731 3.960 0.142 0.000 0.216 34 G HA3 -0.315 3.678 3.960 0.054 0.000 0.216 34 G C 1.264 176.213 174.900 0.082 0.000 1.186 34 G CA 2.268 47.421 45.100 0.089 0.000 0.779 34 G HN -0.178 8.055 8.290 0.047 0.085 0.543 35 I N 2.354 122.956 120.570 0.054 0.000 2.163 35 I HA -0.379 3.809 4.170 0.030 0.000 0.243 35 I C 1.932 178.089 176.117 0.067 0.000 1.085 35 I CA 1.968 63.295 61.300 0.044 0.000 1.347 35 I CB -1.107 36.912 38.000 0.033 0.000 1.044 35 I HN -0.036 8.201 8.210 0.044 0.000 0.408 36 L N -0.726 120.545 121.223 0.081 0.000 2.131 36 L HA -0.407 3.978 4.340 0.076 0.000 0.210 36 L C 1.693 178.661 176.870 0.163 0.000 1.092 36 L CA 3.474 58.371 54.840 0.095 0.000 0.759 36 L CB -0.478 41.625 42.059 0.074 0.000 0.903 36 L HN 0.010 8.283 8.230 0.070 0.000 0.435 37 H N 0.235 119.332 119.070 0.045 0.000 2.299 37 H HA -0.228 4.380 4.556 0.086 0.000 0.302 37 H C 2.333 177.721 175.328 0.100 0.000 1.078 37 H CA 2.995 59.081 56.048 0.064 0.000 1.323 37 H CB -0.149 29.626 29.762 0.022 0.000 1.381 37 H HN -0.270 8.030 8.280 0.220 0.112 0.498 38 L N -0.715 120.494 121.223 -0.022 0.000 2.056 38 L HA -0.285 3.920 4.340 -0.225 0.000 0.207 38 L C 2.403 179.316 176.870 0.071 0.000 1.078 38 L CA 3.586 58.377 54.840 -0.082 0.000 0.749 38 L CB -0.442 41.568 42.059 -0.082 0.000 0.901 38 L HN 0.026 8.278 8.230 0.038 0.000 0.433 39 I N -1.149 119.467 120.570 0.076 0.000 2.179 39 I HA -0.461 3.748 4.170 0.065 0.000 0.242 39 I C 2.305 178.475 176.117 0.088 0.000 1.088 39 I CA 2.962 64.306 61.300 0.074 0.000 1.357 39 I CB -1.150 36.883 38.000 0.054 0.000 1.051 39 I HN -0.055 8.196 8.210 0.068 0.000 0.409 40 L N -1.800 119.495 121.223 0.121 0.000 2.056 40 L HA -0.374 3.996 4.340 0.049 0.000 0.207 40 L C 2.418 179.356 176.870 0.112 0.000 1.078 40 L CA 3.114 58.018 54.840 0.107 0.000 0.749 40 L CB -0.355 41.787 42.059 0.138 0.000 0.901 40 L HN -0.200 8.114 8.230 0.140 0.000 0.433 41 W N 0.052 121.359 121.300 0.012 0.000 2.354 41 W HA -0.366 4.284 4.660 -0.018 0.000 0.315 41 W C 1.624 178.109 176.519 -0.057 0.000 1.206 41 W CA 3.804 61.133 57.345 -0.027 0.000 1.290 41 W CB 0.189 29.601 29.460 -0.081 0.000 1.152 41 W HN -0.193 8.202 8.180 0.358 0.000 0.489 42 I N -1.138 119.551 120.570 0.197 0.000 2.133 42 I HA -0.566 3.651 4.170 0.080 0.000 0.238 42 I C 1.879 177.983 176.117 -0.022 0.000 1.074 42 I CA 3.952 65.309 61.300 0.094 0.000 1.342 42 I CB -0.082 38.006 38.000 0.147 0.000 1.053 42 I HN -0.115 8.279 8.210 0.308 0.000 0.404 43 L N -0.491 120.734 121.223 0.003 0.000 1.989 43 L HA -0.416 3.951 4.340 0.046 0.000 0.211 43 L C 1.291 178.127 176.870 -0.057 0.000 1.071 43 L CA 3.301 58.137 54.840 -0.005 0.000 0.749 43 L CB -1.151 40.894 42.059 -0.025 0.000 0.890 43 L HN -0.229 8.022 8.230 0.035 0.000 0.431 44 D N -3.019 117.306 120.400 -0.125 0.000 2.133 44 D HA -0.283 4.298 4.640 -0.098 0.000 0.195 44 D C 1.156 177.277 176.300 -0.299 0.000 0.997 44 D CA 2.567 56.445 54.000 -0.204 0.000 0.840 44 D CB 0.375 40.994 40.800 -0.301 0.000 0.947 44 D HN -0.335 7.873 8.370 -0.099 0.103 0.452 45 R N -2.438 117.837 120.500 -0.375 0.000 2.080 45 R HA -0.323 3.728 4.340 -0.482 0.000 0.236 45 R C 1.185 177.396 176.300 -0.148 0.000 1.137 45 R CA 2.866 58.738 56.100 -0.379 0.000 0.943 45 R CB 0.588 30.611 30.300 -0.463 0.000 0.846 45 R HN -0.494 7.466 8.270 -0.385 0.078 0.431 46 L N -4.642 116.554 121.223 -0.044 0.000 2.788 46 L HA 0.081 4.430 4.340 0.015 0.000 0.151 46 L C 0.808 177.810 176.870 0.219 0.000 1.548 46 L CA 0.682 55.555 54.840 0.055 0.000 2.184 46 L CB 0.211 42.310 42.059 0.067 0.000 2.730 46 L HN -0.429 7.766 8.230 -0.058 0.000 0.588 47 F N -3.352 116.613 119.950 0.025 0.000 2.183 47 F HA -0.363 4.218 4.527 0.089 0.000 0.318 47 F C -1.171 174.698 175.800 0.114 0.000 0.665 47 F CA 0.409 58.461 58.000 0.088 0.000 0.912 47 F CB -0.323 38.748 39.000 0.118 0.000 4.135 47 F HN -0.373 8.043 8.300 0.193 0.000 0.137 48 F N 4.198 123.933 119.950 -0.357 0.000 2.563 48 F HA -0.231 4.151 4.527 -0.241 0.000 0.323 48 F C -0.760 175.080 175.800 0.066 0.000 1.297 48 F CA 0.405 58.298 58.000 -0.178 0.000 1.026 48 F CB -0.554 38.352 39.000 -0.155 0.000 1.410 48 F HN -0.109 7.668 8.300 -0.871 0.000 0.656 49 K N 1.426 121.638 120.400 -0.313 0.000 3.415 49 K HA -0.546 3.696 4.320 -0.129 0.000 0.271 49 K C -0.425 176.205 176.600 0.049 0.000 0.876 49 K CA 0.573 56.734 56.287 -0.211 0.000 0.670 49 K CB -3.064 29.179 32.500 -0.429 0.000 1.510 49 K HN 0.421 8.483 8.250 -0.284 0.017 0.455 50 S N -0.042 115.765 115.700 0.177 0.000 2.359 50 S HA -0.319 4.403 4.470 0.421 0.000 0.224 50 S C 1.280 176.044 174.600 0.273 0.000 1.035 50 S CA 2.840 61.229 58.200 0.315 0.000 1.018 50 S CB 0.013 63.384 63.200 0.284 0.000 0.876 50 S HN -0.444 7.966 8.310 0.163 -0.002 0.448 51 I N 0.428 121.061 120.570 0.105 0.000 2.181 51 I HA -0.542 3.631 4.170 0.005 0.000 0.247 51 I C 1.282 177.496 176.117 0.162 0.000 1.081 51 I CA 3.874 65.214 61.300 0.067 0.000 1.340 51 I CB -0.523 37.472 38.000 -0.007 0.000 1.036 51 I HN -0.622 7.618 8.210 0.050 0.000 0.417 52 Y N -0.914 119.412 120.300 0.043 0.000 2.314 52 Y HA -0.372 4.241 4.550 0.104 0.000 0.293 52 Y C 1.557 177.481 175.900 0.040 0.000 1.129 52 Y CA 3.590 61.725 58.100 0.058 0.000 1.201 52 Y CB -0.023 38.428 38.460 -0.015 0.000 0.999 52 Y HN -0.663 7.746 8.280 0.228 0.008 0.541 53 R N -0.644 119.863 120.500 0.011 0.000 2.062 53 R HA -0.411 3.628 4.340 -0.502 0.000 0.229 53 R C 2.474 178.210 176.300 -0.940 0.000 1.128 53 R CA 3.616 59.477 56.100 -0.399 0.000 0.960 53 R CB -0.135 30.149 30.300 -0.027 0.000 0.855 53 R HN -0.106 8.152 8.270 0.213 0.140 0.432 54 F N -0.832 118.890 119.950 -0.378 0.000 2.146 54 F HA -0.321 4.128 4.527 -0.130 0.000 0.298 54 F C 2.026 177.711 175.800 -0.192 0.000 1.096 54 F CA 3.605 61.483 58.000 -0.204 0.000 1.275 54 F CB -0.240 38.731 39.000 -0.048 0.000 1.008 54 F HN 0.119 8.659 8.300 0.400 0.000 0.480 55 F N -0.294 119.595 119.950 -0.101 0.000 2.171 55 F HA -0.466 4.029 4.527 -0.053 0.000 0.300 55 F C 1.480 177.133 175.800 -0.246 0.000 1.090 55 F CA 3.582 61.497 58.000 -0.142 0.000 1.293 55 F CB 0.357 39.276 39.000 -0.135 0.000 1.013 55 F HN -0.056 8.363 8.300 0.198 0.000 0.486 56 E N -1.497 118.396 120.200 -0.512 0.000 2.285 56 E HA -0.279 3.714 4.350 -0.595 0.000 0.194 56 E C 1.589 178.012 176.600 -0.296 0.000 0.997 56 E CA 2.244 58.324 56.400 -0.533 0.000 0.845 56 E CB -0.077 29.259 29.700 -0.607 0.000 0.782 56 E HN -0.316 7.746 8.360 -0.497 0.000 0.491 57 H N -1.411 117.499 119.070 -0.266 0.000 2.333 57 H HA -0.047 4.393 4.556 -0.194 0.000 0.302 57 H C 2.724 177.930 175.328 -0.204 0.000 1.075 57 H CA 1.012 56.928 56.048 -0.220 0.000 1.348 57 H CB 0.151 29.760 29.762 -0.255 0.000 1.393 57 H HN -0.289 7.533 8.280 -0.525 0.143 0.509 58 G N -0.961 107.785 108.800 -0.090 0.000 2.443 58 G HA2 -0.228 3.695 3.960 -0.062 0.000 0.219 58 G HA3 -0.228 3.665 3.960 -0.111 0.000 0.219 58 G C 0.285 175.066 174.900 -0.198 0.000 1.131 58 G CA 1.424 46.453 45.100 -0.117 0.000 0.775 58 G HN -0.091 8.131 8.290 -0.113 0.000 0.547 59 L N -0.072 120.946 121.223 -0.342 0.000 2.805 59 L HA 0.082 4.266 4.340 -0.260 0.000 0.237 59 L C -0.227 176.523 176.870 -0.200 0.000 1.252 59 L CA -0.852 53.784 54.840 -0.340 0.000 1.064 59 L CB -0.033 41.657 42.059 -0.614 0.000 1.361 59 L HN -0.624 7.232 8.230 -0.431 0.114 0.474 60 K N 0.000 120.320 120.400 -0.133 0.000 0.000 60 K HA 0.000 4.281 4.320 -0.065 0.000 0.000 60 K CA 0.000 56.239 56.287 -0.080 0.000 0.000 60 K CB 0.000 32.462 32.500 -0.064 0.000 0.000 60 K HN 0.000 8.060 8.250 -0.130 0.112 0.000