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 2kxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.830 3.960 -0.217 0.000 0.244 1 G C 0.000 174.749 174.900 -0.251 0.000 0.946 1 G CA 0.000 44.868 45.100 -0.386 0.000 0.502 2 L N 0.125 121.175 121.223 -0.288 0.000 2.017 2 L HA -0.128 4.257 4.340 0.075 0.000 0.208 2 L C 1.071 177.810 176.870 -0.217 0.000 1.073 2 L CA 2.288 57.000 54.840 -0.213 0.000 0.745 2 L CB -0.092 41.702 42.059 -0.441 0.000 0.894 2 L HN 0.290 8.302 8.230 -0.362 0.000 0.432 3 F N -2.724 117.230 119.950 0.008 0.000 2.113 3 F HA -0.240 4.303 4.527 0.026 0.000 0.297 3 F C 2.222 178.039 175.800 0.028 0.000 1.103 3 F CA 3.757 61.767 58.000 0.016 0.000 1.248 3 F CB -1.587 37.411 39.000 -0.002 0.000 0.999 3 F HN 0.003 8.065 8.300 -0.397 0.000 0.475 4 G N -1.609 107.307 108.800 0.192 0.000 2.450 4 G HA2 -0.431 3.607 3.960 0.130 0.000 0.220 4 G HA3 -0.431 3.582 3.960 0.088 0.000 0.220 4 G C 0.638 175.613 174.900 0.125 0.000 1.130 4 G CA 1.698 46.873 45.100 0.126 0.000 0.760 4 G HN 0.265 8.662 8.290 0.179 0.000 0.557 5 A N 2.596 125.491 122.820 0.125 0.000 1.898 5 A HA -0.178 4.344 4.320 0.146 -0.114 0.216 5 A C 2.106 179.773 177.584 0.139 0.000 1.181 5 A CA 2.427 54.546 52.037 0.136 0.000 0.620 5 A CB -0.449 18.650 19.000 0.165 0.000 0.819 5 A HN -0.351 7.745 8.150 0.103 0.116 0.442 6 I N -1.167 119.478 120.570 0.125 0.000 2.142 6 I HA -0.594 3.670 4.170 0.156 0.000 0.240 6 I C 1.894 178.134 176.117 0.205 0.000 1.078 6 I CA 4.076 65.472 61.300 0.160 0.000 1.343 6 I CB -0.217 37.865 38.000 0.136 0.000 1.046 6 I HN -0.521 7.678 8.210 0.106 0.075 0.405 7 A N -1.631 121.287 122.820 0.163 0.000 1.898 7 A HA -0.225 4.162 4.320 0.110 0.000 0.216 7 A C 2.221 179.868 177.584 0.105 0.000 1.181 7 A CA 3.222 55.332 52.037 0.122 0.000 0.620 7 A CB -0.868 18.193 19.000 0.102 0.000 0.819 7 A HN 0.087 8.337 8.150 0.166 0.000 0.442 8 G N -2.001 106.872 108.800 0.122 0.000 2.432 8 G HA2 -0.280 3.725 3.960 0.075 0.000 0.219 8 G HA3 -0.280 3.907 3.960 0.117 -0.157 0.219 8 G C 0.664 175.635 174.900 0.118 0.000 1.135 8 G CA 1.626 46.790 45.100 0.107 0.000 0.767 8 G HN 0.273 8.528 8.290 0.134 0.115 0.550 9 F N 3.575 123.534 119.950 0.015 0.000 2.146 9 F HA -0.028 4.797 4.527 -0.004 -0.301 0.298 9 F C 1.445 177.260 175.800 0.025 0.000 1.096 9 F CA 1.659 59.660 58.000 0.001 0.000 1.275 9 F CB 0.403 39.384 39.000 -0.032 0.000 1.008 9 F HN -0.057 8.204 8.300 0.283 0.209 0.480 10 I N -2.470 117.996 120.570 -0.174 0.000 2.493 10 I HA -0.541 3.334 4.170 -0.491 0.000 0.254 10 I C 1.659 177.655 176.117 -0.201 0.000 1.160 10 I CA 3.037 64.181 61.300 -0.260 0.000 1.445 10 I CB -0.264 37.711 38.000 -0.042 0.000 1.086 10 I HN -0.444 7.823 8.210 0.096 0.000 0.433 11 E N -1.067 119.069 120.200 -0.106 0.000 2.099 11 E HA -0.025 4.287 4.350 -0.063 0.000 0.191 11 E C 1.471 178.034 176.600 -0.062 0.000 0.962 11 E CA 1.087 57.450 56.400 -0.062 0.000 0.826 11 E CB 0.913 30.606 29.700 -0.012 0.000 0.788 11 E HN -0.431 7.771 8.360 -0.058 0.124 0.461 12 G N -2.371 106.404 108.800 -0.042 0.000 3.805 12 G HA2 0.355 4.315 3.960 -0.001 0.000 0.290 12 G HA3 0.355 4.339 3.960 0.040 0.000 0.290 12 G C -0.604 174.300 174.900 0.006 0.000 1.077 12 G CA -1.055 44.046 45.100 0.001 0.000 0.852 12 G HN 0.327 8.478 8.290 -0.029 0.121 0.531 13 G N 0.745 109.456 108.800 -0.149 0.000 2.578 13 G HA2 -0.501 3.123 3.960 -0.704 0.000 0.313 13 G HA3 -0.501 3.439 3.960 -0.033 0.000 0.313 13 G C -0.457 174.598 174.900 0.258 0.000 1.324 13 G CA 0.305 45.301 45.100 -0.174 0.000 0.955 13 G HN -0.438 7.633 8.290 -0.247 0.071 0.541 14 W N 1.482 122.939 121.300 0.262 0.000 2.298 14 W HA -0.387 4.521 4.660 0.414 0.000 0.328 14 W C 0.854 177.491 176.519 0.196 0.000 1.259 14 W CA 3.720 61.240 57.345 0.291 0.000 1.251 14 W CB -0.397 29.166 29.460 0.171 0.000 1.161 14 W HN 0.151 8.635 8.180 0.506 0.000 0.466 15 T N -1.222 113.632 114.554 0.500 0.000 2.760 15 T HA -0.371 4.227 4.350 0.414 0.000 0.269 15 T C 2.148 176.963 174.700 0.192 0.000 1.047 15 T CA 4.668 66.969 62.100 0.335 0.000 1.139 15 T CB -0.960 68.052 68.868 0.241 0.000 0.855 15 T HN -0.149 8.400 8.240 0.515 0.000 0.471 16 G N -0.032 108.867 108.800 0.166 0.000 2.408 16 G HA2 -0.193 3.836 3.960 0.115 0.000 0.217 16 G HA3 -0.193 4.004 3.960 0.105 -0.175 0.217 16 G C 0.482 175.462 174.900 0.134 0.000 1.150 16 G CA 1.566 46.742 45.100 0.128 0.000 0.776 16 G HN 0.562 8.748 8.290 0.189 0.218 0.542 17 M N 3.447 123.122 119.600 0.125 0.000 2.080 17 M HA -0.368 4.362 4.480 0.111 -0.183 0.260 17 M C 2.250 178.561 176.300 0.019 0.000 1.068 17 M CA 3.395 58.712 55.300 0.029 0.000 1.109 17 M CB 0.058 32.523 32.600 -0.226 0.000 1.342 17 M HN -0.376 7.904 8.290 0.165 0.110 0.405 18 I N -1.113 119.456 120.570 -0.002 0.000 2.179 18 I HA -0.648 3.590 4.170 0.115 0.000 0.242 18 I C 1.433 177.741 176.117 0.318 0.000 1.088 18 I CA 4.318 65.711 61.300 0.156 0.000 1.357 18 I CB -0.565 37.552 38.000 0.195 0.000 1.051 18 I HN -0.554 7.619 8.210 -0.062 0.000 0.409 19 D N -0.328 120.211 120.400 0.231 0.000 2.104 19 D HA -0.301 4.487 4.640 0.247 0.000 0.194 19 D C 2.630 179.051 176.300 0.202 0.000 0.994 19 D CA 3.548 57.677 54.000 0.215 0.000 0.830 19 D CB -0.203 40.682 40.800 0.142 0.000 0.959 19 D HN -0.524 7.954 8.370 0.180 0.000 0.452 20 G N -1.611 107.290 108.800 0.168 0.000 2.422 20 G HA2 -0.257 3.765 3.960 0.103 0.000 0.218 20 G HA3 -0.257 3.889 3.960 0.130 -0.108 0.218 20 G C 1.575 176.549 174.900 0.122 0.000 1.140 20 G CA 1.399 46.578 45.100 0.132 0.000 0.775 20 G HN 0.060 8.446 8.290 0.160 0.000 0.545 21 W N 3.086 124.359 121.300 -0.045 0.000 2.355 21 W HA -0.314 4.404 4.660 -0.163 -0.156 0.309 21 W C 0.663 177.060 176.519 -0.203 0.000 1.206 21 W CA 2.432 59.674 57.345 -0.172 0.000 1.284 21 W CB 0.040 29.328 29.460 -0.287 0.000 1.145 21 W HN -0.393 7.858 8.180 0.300 0.109 0.502 22 Y N -5.034 115.307 120.300 0.068 0.000 2.337 22 Y HA -0.422 4.052 4.550 -0.128 0.000 0.293 22 Y C 1.624 177.483 175.900 -0.068 0.000 1.123 22 Y CA 2.805 60.890 58.100 -0.025 0.000 1.201 22 Y CB 0.630 39.141 38.460 0.085 0.000 1.011 22 Y HN -0.328 8.169 8.280 0.361 0.000 0.545 23 G N -1.578 107.291 108.800 0.116 0.000 4.610 23 G HA2 -0.528 3.465 3.960 0.055 0.000 0.323 23 G HA3 -0.528 3.436 3.960 0.006 0.000 0.323 23 G C 0.040 174.984 174.900 0.073 0.000 1.377 23 G CA 0.674 45.808 45.100 0.056 0.000 1.023 23 G HN 0.153 8.432 8.290 0.161 0.107 0.755 24 S N 0.000 115.736 115.700 0.059 0.000 2.498 24 S HA 0.000 4.491 4.470 0.034 0.000 0.327 24 S CA 0.000 58.228 58.200 0.047 0.000 1.107 24 S CB 0.000 63.221 63.200 0.035 0.000 0.593 24 S HN 0.000 8.337 8.310 0.046 0.000 0.517