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 2o01_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRDFKTYLSV APVLSTLWFG SLAGLLIEIN RFFPDALTFP FF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.431 32.600 -0.281 0.000 1.302 2 R N -0.444 120.106 120.500 0.083 0.000 3.474 2 R HA 0.741 5.075 4.340 -0.010 0.000 0.224 2 R C -1.631 174.865 176.300 0.327 0.000 1.554 2 R CA -0.951 55.365 56.100 0.360 0.000 0.952 2 R CB 0.324 30.986 30.300 0.602 0.000 1.691 2 R HN 0.724 nan 8.270 nan 0.000 0.512 3 D N -0.145 120.405 120.400 0.250 0.000 8.956 3 D HA -0.137 4.497 4.640 -0.010 0.000 0.275 3 D C -0.019 176.218 176.300 -0.105 0.000 2.495 3 D CA 0.321 54.428 54.000 0.177 0.000 2.321 3 D CB -0.528 40.376 40.800 0.174 0.000 0.956 3 D HN 0.438 nan 8.370 nan 0.000 0.669 4 F N 0.867 120.643 119.950 -0.290 0.000 2.063 4 F HA -0.412 4.111 4.527 -0.006 0.000 0.281 4 F C 2.518 177.629 175.800 -1.149 0.000 1.066 4 F CA 2.614 60.344 58.000 -0.449 0.000 1.325 4 F CB -0.307 38.535 39.000 -0.263 0.000 0.953 4 F HN 0.465 nan 8.300 nan 0.000 0.493 5 K N -0.418 119.107 120.400 -1.458 0.000 1.991 5 K HA -0.097 4.217 4.320 -0.010 0.000 0.208 5 K C 1.614 178.130 176.600 -0.139 0.000 1.038 5 K CA 1.854 57.878 56.287 -0.438 0.000 0.943 5 K CB -0.481 31.915 32.500 -0.175 0.000 0.736 5 K HN 0.533 nan 8.250 nan 0.000 0.440 6 T N -2.170 112.313 114.554 -0.118 0.000 13.920 6 T HA -0.398 3.946 4.350 -0.010 0.000 0.417 6 T C 0.704 175.374 174.700 -0.050 0.000 1.442 6 T CA 2.050 64.108 62.100 -0.071 0.000 2.330 6 T CB -0.952 67.915 68.868 -0.002 0.000 2.759 6 T HN 0.491 nan 8.240 nan 0.000 0.364 7 Y N -0.317 120.018 120.300 0.058 0.000 2.910 7 Y HA 0.192 4.739 4.550 -0.005 0.000 0.434 7 Y C 0.487 176.409 175.900 0.037 0.000 1.522 7 Y CA 0.392 58.521 58.100 0.048 0.000 1.765 7 Y CB -1.179 37.312 38.460 0.051 0.000 0.968 7 Y HN 1.297 nan 8.280 nan 0.000 0.420 8 L N -0.145 121.195 121.223 0.196 0.000 5.715 8 L HA 0.121 4.455 4.340 -0.010 0.000 0.233 8 L C -0.037 176.894 176.870 0.102 0.000 1.177 8 L CA 0.562 55.471 54.840 0.115 0.000 0.658 8 L CB -0.163 41.947 42.059 0.086 0.000 1.385 8 L HN 0.279 nan 8.230 nan 0.000 0.122 9 S N 1.701 117.446 115.700 0.073 0.000 2.561 9 S HA 0.924 5.388 4.470 -0.010 0.000 0.282 9 S C -0.500 174.133 174.600 0.055 0.000 1.123 9 S CA 0.316 58.555 58.200 0.065 0.000 1.011 9 S CB 1.935 65.166 63.200 0.051 0.000 1.244 9 S HN 0.608 nan 8.310 nan 0.000 0.503 10 V N -1.110 118.834 119.914 0.051 0.000 3.089 10 V HA 0.794 4.908 4.120 -0.010 0.000 0.312 10 V C 0.691 176.809 176.094 0.040 0.000 1.433 10 V CA -0.043 62.283 62.300 0.044 0.000 1.025 10 V CB 1.025 32.874 31.823 0.044 0.000 1.077 10 V HN 1.131 nan 8.190 nan 0.000 0.478 11 A N 0.838 123.681 122.820 0.037 0.000 3.975 11 A HA 0.439 4.753 4.320 -0.010 0.000 0.169 11 A C -1.414 176.191 177.584 0.035 0.000 1.707 11 A CA 0.944 53.000 52.037 0.032 0.000 1.474 11 A CB -1.485 17.532 19.000 0.028 0.000 1.327 11 A HN 0.720 nan 8.150 nan 0.000 0.500 12 P HA 0.109 nan 4.420 nan 0.000 0.245 12 P C 0.289 177.616 177.300 0.045 0.000 1.203 12 P CA 0.777 63.897 63.100 0.033 0.000 0.792 12 P CB 0.080 31.796 31.700 0.026 0.000 0.997 13 V N -3.378 116.570 119.914 0.056 0.000 3.039 13 V HA 0.228 4.342 4.120 -0.010 0.000 0.369 13 V C 1.051 177.206 176.094 0.102 0.000 1.344 13 V CA -0.010 62.335 62.300 0.075 0.000 1.270 13 V CB -0.701 31.164 31.823 0.071 0.000 1.284 13 V HN -0.132 nan 8.190 nan 0.000 0.518 14 L N 1.038 122.321 121.223 0.099 0.000 2.269 14 L HA 0.113 4.447 4.340 -0.010 0.000 0.200 14 L C 2.772 179.739 176.870 0.162 0.000 1.069 14 L CA 1.993 56.907 54.840 0.124 0.000 0.804 14 L CB -0.697 41.417 42.059 0.092 0.000 0.987 14 L HN 0.493 nan 8.230 nan 0.000 0.468 15 S N -1.032 114.735 115.700 0.111 0.000 2.399 15 S HA -0.213 4.251 4.470 -0.010 0.000 0.231 15 S C 2.020 176.746 174.600 0.210 0.000 1.022 15 S CA 1.588 59.852 58.200 0.106 0.000 0.983 15 S CB -1.199 62.026 63.200 0.043 0.000 0.803 15 S HN 0.593 nan 8.310 nan 0.000 0.480 16 T N 1.567 116.231 114.554 0.184 0.000 2.612 16 T HA 0.024 4.368 4.350 -0.010 0.000 0.251 16 T C 1.851 176.747 174.700 0.327 0.000 1.090 16 T CA 0.921 63.149 62.100 0.213 0.000 1.198 16 T CB -1.167 67.776 68.868 0.125 0.000 0.878 16 T HN 0.223 nan 8.240 nan 0.000 0.401 17 L N 0.072 121.447 121.223 0.254 0.000 2.232 17 L HA -0.219 4.115 4.340 -0.010 0.000 0.219 17 L C 2.268 179.266 176.870 0.213 0.000 1.086 17 L CA 2.675 57.647 54.840 0.218 0.000 0.789 17 L CB -1.305 40.849 42.059 0.159 0.000 0.890 17 L HN 0.725 nan 8.230 nan 0.000 0.441 18 W N 0.553 121.915 121.300 0.103 0.000 2.358 18 W HA -0.321 4.334 4.660 -0.008 0.000 0.303 18 W C 2.650 179.210 176.519 0.068 0.000 1.208 18 W CA 1.898 59.285 57.345 0.071 0.000 1.274 18 W CB -1.000 28.505 29.460 0.075 0.000 1.138 18 W HN 0.352 nan 8.180 nan 0.000 0.515 19 F N 1.836 121.894 119.950 0.180 0.000 2.063 19 F HA -0.185 4.335 4.527 -0.010 0.000 0.298 19 F C 1.975 177.739 175.800 -0.060 0.000 1.105 19 F CA 3.184 61.222 58.000 0.063 0.000 1.215 19 F CB -1.020 38.036 39.000 0.093 0.000 0.972 19 F HN -0.160 nan 8.300 nan 0.000 0.483 20 G N -0.318 107.955 108.800 -0.879 0.000 2.648 20 G HA2 -0.096 3.858 3.960 -0.010 0.000 0.217 20 G HA3 -0.096 3.858 3.960 -0.010 0.000 0.217 20 G C 1.526 176.077 174.900 -0.581 0.000 1.386 20 G CA 0.659 45.079 45.100 -1.133 0.000 0.920 20 G HN 0.404 nan 8.290 nan 0.000 0.540 21 S N 0.178 115.684 115.700 -0.323 0.000 2.440 21 S HA -0.043 4.421 4.470 -0.010 0.000 0.240 21 S C 2.037 176.476 174.600 -0.269 0.000 1.014 21 S CA 1.040 59.102 58.200 -0.229 0.000 0.980 21 S CB -0.113 63.011 63.200 -0.128 0.000 0.775 21 S HN 0.271 nan 8.310 nan 0.000 0.499 22 L N -0.012 120.977 121.223 -0.389 0.000 2.453 22 L HA 0.283 4.617 4.340 -0.010 0.000 0.190 22 L C 2.483 179.067 176.870 -0.476 0.000 1.093 22 L CA 0.766 55.329 54.840 -0.461 0.000 0.834 22 L CB -0.585 41.067 42.059 -0.679 0.000 1.090 22 L HN 0.258 nan 8.230 nan 0.000 0.489 23 A N 0.202 122.663 122.820 -0.599 0.000 1.917 23 A HA -0.197 4.117 4.320 -0.010 0.000 0.219 23 A C 2.215 179.635 177.584 -0.273 0.000 1.182 23 A CA 1.892 53.678 52.037 -0.418 0.000 0.633 23 A CB -1.648 17.157 19.000 -0.325 0.000 0.819 23 A HN 0.562 nan 8.150 nan 0.000 0.448 24 G N 0.133 108.729 108.800 -0.340 0.000 2.830 24 G HA2 -0.430 3.524 3.960 -0.010 0.000 0.230 24 G HA3 -0.430 3.524 3.960 -0.010 0.000 0.230 24 G C 1.430 176.249 174.900 -0.134 0.000 1.172 24 G CA 1.777 46.740 45.100 -0.229 0.000 0.764 24 G HN 0.701 nan 8.290 nan 0.000 0.640 25 L N 0.133 121.271 121.223 -0.140 0.000 2.255 25 L HA -0.320 4.014 4.340 -0.010 0.000 0.236 25 L C 2.624 179.482 176.870 -0.019 0.000 1.129 25 L CA 2.724 57.517 54.840 -0.079 0.000 0.853 25 L CB -0.771 41.236 42.059 -0.086 0.000 0.942 25 L HN 0.445 nan 8.230 nan 0.000 0.451 26 L N -1.041 120.173 121.223 -0.014 0.000 2.274 26 L HA -0.421 3.913 4.340 -0.010 0.000 0.248 26 L C 2.232 179.126 176.870 0.039 0.000 1.118 26 L CA 3.011 57.866 54.840 0.024 0.000 0.837 26 L CB -0.551 41.514 42.059 0.012 0.000 0.973 26 L HN 0.393 nan 8.230 nan 0.000 0.435 27 I N -0.800 119.778 120.570 0.014 0.000 2.315 27 I HA -0.302 3.862 4.170 -0.010 0.000 0.251 27 I C 2.414 178.546 176.117 0.026 0.000 1.125 27 I CA 1.300 62.613 61.300 0.022 0.000 1.392 27 I CB -0.624 37.376 38.000 0.001 0.000 1.065 27 I HN 0.468 nan 8.210 nan 0.000 0.424 28 E N 0.925 121.129 120.200 0.008 0.000 2.017 28 E HA -0.234 4.111 4.350 -0.010 0.000 0.193 28 E C 2.278 178.938 176.600 0.100 0.000 0.997 28 E CA 1.503 57.905 56.400 0.003 0.000 0.804 28 E CB -0.435 29.238 29.700 -0.045 0.000 0.757 28 E HN 0.558 nan 8.360 nan 0.000 0.448 29 I N 1.855 122.521 120.570 0.160 0.000 2.118 29 I HA -0.350 3.814 4.170 -0.010 0.000 0.241 29 I C 2.201 178.506 176.117 0.314 0.000 1.070 29 I CA 1.730 63.218 61.300 0.314 0.000 1.327 29 I CB -0.147 38.011 38.000 0.263 0.000 1.034 29 I HN 0.028 nan 8.210 nan 0.000 0.405 30 N N 1.264 120.076 118.700 0.186 0.000 2.272 30 N HA -0.268 4.466 4.740 -0.010 0.000 0.185 30 N C 2.009 177.603 175.510 0.140 0.000 1.014 30 N CA 1.784 54.924 53.050 0.151 0.000 0.870 30 N CB -0.361 38.184 38.487 0.096 0.000 0.975 30 N HN 0.513 nan 8.380 nan 0.000 0.433 31 R N -0.772 119.802 120.500 0.123 0.000 2.073 31 R HA -0.077 4.257 4.340 -0.010 0.000 0.229 31 R C 2.169 178.557 176.300 0.146 0.000 1.120 31 R CA 0.854 57.010 56.100 0.092 0.000 0.967 31 R CB -1.131 29.188 30.300 0.031 0.000 0.862 31 R HN 0.332 nan 8.270 nan 0.000 0.436 32 F N 0.988 120.913 119.950 -0.042 0.000 2.146 32 F HA -0.014 4.507 4.527 -0.010 0.000 0.298 32 F C 0.017 175.574 175.800 -0.406 0.000 1.096 32 F CA 0.388 58.249 58.000 -0.230 0.000 1.275 32 F CB 0.229 39.079 39.000 -0.250 0.000 1.008 32 F HN -0.081 nan 8.300 nan 0.000 0.480 33 F N 2.239 122.215 119.950 0.043 0.000 2.291 33 F HA 0.358 4.879 4.527 -0.009 0.000 0.368 33 F C -2.387 173.411 175.800 -0.003 0.000 1.085 33 F CA -3.092 54.862 58.000 -0.076 0.000 1.165 33 F CB -0.345 38.566 39.000 -0.149 0.000 1.429 33 F HN -0.253 nan 8.300 nan 0.000 0.503 34 P HA -0.028 nan 4.420 nan 0.000 0.262 34 P C 0.221 177.574 177.300 0.088 0.000 1.182 34 P CA 0.705 63.856 63.100 0.084 0.000 0.761 34 P CB 0.477 32.204 31.700 0.045 0.000 0.795 35 D N 1.329 121.778 120.400 0.081 0.000 3.824 35 D HA -0.264 4.370 4.640 -0.010 0.000 0.275 35 D C 0.818 177.167 176.300 0.082 0.000 2.108 35 D CA 1.620 55.663 54.000 0.071 0.000 1.125 35 D CB -0.851 39.980 40.800 0.053 0.000 0.951 35 D HN 0.359 nan 8.370 nan 0.000 1.140 36 A N -2.289 120.569 122.820 0.063 0.000 1.780 36 A HA 0.446 4.760 4.320 -0.010 0.000 0.208 36 A C 1.710 179.325 177.584 0.051 0.000 1.761 36 A CA 1.245 53.315 52.037 0.055 0.000 1.183 36 A CB -0.167 18.864 19.000 0.052 0.000 1.162 36 A HN 0.734 nan 8.150 nan 0.000 0.472 37 L N -0.821 120.432 121.223 0.050 0.000 3.965 37 L HA -0.323 4.011 4.340 -0.010 0.000 0.374 37 L C 0.719 177.624 176.870 0.059 0.000 3.373 37 L CA 2.528 57.397 54.840 0.048 0.000 1.779 37 L CB -2.251 39.833 42.059 0.041 0.000 2.704 37 L HN 1.056 nan 8.230 nan 0.000 0.686 38 T N -6.576 108.022 114.554 0.074 0.000 2.631 38 T HA 0.323 4.667 4.350 -0.010 0.000 0.294 38 T C -0.898 173.903 174.700 0.168 0.000 1.881 38 T CA -0.572 61.598 62.100 0.117 0.000 0.964 38 T CB 0.322 69.256 68.868 0.110 0.000 1.962 38 T HN 0.212 nan 8.240 nan 0.000 0.496 39 F N 4.536 124.518 119.950 0.055 0.000 2.514 39 F HA 0.372 4.894 4.527 -0.010 0.000 0.399 39 F C -1.601 174.295 175.800 0.160 0.000 1.011 39 F CA -1.550 56.508 58.000 0.097 0.000 1.109 39 F CB -0.029 39.041 39.000 0.117 0.000 0.980 39 F HN 0.336 nan 8.300 nan 0.000 0.538 40 P HA 0.212 nan 4.420 nan 0.000 0.247 40 P C -1.181 175.582 177.300 -0.894 0.000 1.683 40 P CA -0.420 62.306 63.100 -0.625 0.000 1.143 40 P CB -0.053 31.397 31.700 -0.416 0.000 1.577 41 F N 3.289 122.496 119.950 -1.238 0.000 2.396 41 F HA 0.722 5.243 4.527 -0.010 0.000 0.343 41 F C -0.196 175.558 175.800 -0.077 0.000 1.104 41 F CA -1.661 55.943 58.000 -0.662 0.000 1.161 41 F CB 0.281 38.994 39.000 -0.478 0.000 1.146 41 F HN 0.259 nan 8.300 nan 0.000 0.522 42 F N 0.000 119.882 119.950 -0.113 0.000 2.286 42 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 42 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 42 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 42 F HN 0.000 nan 8.300 nan 0.000 0.574