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 1i8g_1_B DATA FIRST_RESID 1 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGNSSSG 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 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 1 K C 0.000 176.584 176.600 -0.027 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 2 L N 3.821 125.022 121.223 -0.038 0.000 2.479 2 L HA 0.249 4.435 4.340 -0.102 0.092 0.270 2 L C -2.013 174.815 176.870 -0.070 0.000 1.236 2 L CA -0.993 53.796 54.840 -0.084 0.000 0.823 2 L CB -1.219 40.783 42.059 -0.094 0.000 1.098 2 L HN -0.107 8.277 8.230 -0.032 -0.173 0.500 3 P HA 0.144 4.592 4.420 0.047 0.000 0.268 3 P C -2.006 175.419 177.300 0.207 0.000 1.208 3 P CA -1.061 62.073 63.100 0.057 0.000 0.777 3 P CB -0.695 31.060 31.700 0.092 0.000 0.875 4 P HA -0.052 4.425 4.420 0.096 0.000 0.276 4 P C 0.513 177.879 177.300 0.110 0.000 1.235 4 P CA 0.234 63.402 63.100 0.113 0.000 0.772 4 P CB 0.454 32.190 31.700 0.061 0.000 0.871 5 G N 2.321 111.166 108.800 0.074 0.000 2.225 5 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.264 5 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.264 5 G C -1.303 173.603 174.900 0.010 0.000 1.060 5 G CA -0.016 45.091 45.100 0.011 0.000 0.833 5 G HN 0.312 8.648 8.290 0.077 0.000 0.498 6 W N -1.650 119.594 121.300 -0.094 0.000 2.819 6 W HA 0.543 5.268 4.660 -0.217 -0.196 0.337 6 W C -0.721 175.765 176.519 -0.055 0.000 1.077 6 W CA -1.116 56.135 57.345 -0.157 0.000 1.226 6 W CB 3.339 32.660 29.460 -0.232 0.000 1.419 6 W HN -0.767 7.635 8.180 0.369 0.000 0.502 7 E N 0.892 121.280 120.200 0.314 0.000 2.392 7 E HA 0.297 4.829 4.350 0.303 0.000 0.279 7 E C -1.138 175.639 176.600 0.296 0.000 0.964 7 E CA -1.303 55.268 56.400 0.285 0.000 0.777 7 E CB 4.615 34.444 29.700 0.214 0.000 1.249 7 E HN 0.555 9.087 8.360 0.286 0.000 0.449 8 K N 2.051 122.623 120.400 0.287 0.000 2.484 8 K HA 0.014 4.591 4.320 0.121 -0.185 0.280 8 K C 0.201 176.743 176.600 -0.097 0.000 1.013 8 K CA 0.789 57.132 56.287 0.092 0.000 1.029 8 K CB -0.218 32.298 32.500 0.028 0.000 0.902 8 K HN 0.292 8.706 8.250 0.272 0.000 0.481 9 R N 2.500 122.793 120.500 -0.346 0.000 2.604 9 R HA 0.307 4.524 4.340 -0.205 0.000 0.281 9 R C -1.216 174.870 176.300 -0.357 0.000 1.020 9 R CA -2.548 53.301 56.100 -0.418 0.000 0.899 9 R CB 3.637 33.507 30.300 -0.717 0.000 1.205 9 R HN 0.819 8.726 8.270 -0.434 0.102 0.450 10 M N 1.845 121.365 119.600 -0.134 0.000 2.243 10 M HA 0.104 4.693 4.480 -0.081 -0.158 0.309 10 M C -0.037 176.334 176.300 0.119 0.000 1.050 10 M CA -0.175 55.107 55.300 -0.030 0.000 1.139 10 M CB -0.016 32.577 32.600 -0.011 0.000 1.457 10 M HN 0.244 8.465 8.290 -0.115 0.000 0.440 11 S N 0.173 115.935 115.700 0.103 0.000 2.664 11 S HA 0.381 4.968 4.470 0.194 0.000 0.304 11 S C -0.424 174.244 174.600 0.112 0.000 1.099 11 S CA -0.831 57.470 58.200 0.168 0.000 1.003 11 S CB 2.468 65.833 63.200 0.275 0.000 1.092 11 S HN -0.185 8.069 8.310 0.041 0.081 0.525 12 R N -1.103 119.454 120.500 0.095 0.000 4.024 12 R HA -0.414 3.952 4.340 0.044 0.000 0.372 12 R C 0.874 177.198 176.300 0.039 0.000 1.192 12 R CA 1.802 57.937 56.100 0.059 0.000 1.183 12 R CB -0.923 29.415 30.300 0.064 0.000 1.672 12 R HN 0.748 9.088 8.270 0.117 0.000 0.571 13 S N -3.604 112.119 115.700 0.039 0.000 1.637 13 S HA -0.335 4.155 4.470 0.032 0.000 0.232 13 S C -0.204 174.415 174.600 0.031 0.000 0.808 13 S CA 2.833 61.051 58.200 0.031 0.000 1.437 13 S CB -0.740 62.472 63.200 0.020 0.000 1.838 13 S HN 0.479 8.722 8.310 0.054 0.099 0.525 14 S N 4.360 120.079 115.700 0.033 0.000 2.542 14 S HA 0.178 4.665 4.470 0.028 0.000 0.245 14 S C -0.722 173.904 174.600 0.043 0.000 1.325 14 S CA -0.292 57.927 58.200 0.032 0.000 1.176 14 S CB 0.365 63.579 63.200 0.023 0.000 1.045 14 S HN -0.284 7.972 8.310 0.033 0.074 0.481 15 G N 6.743 115.576 108.800 0.056 0.000 3.226 15 G HA2 0.489 4.490 3.960 0.068 0.000 0.175 15 G HA3 0.489 4.510 3.960 0.102 0.000 0.175 15 G C -1.390 173.558 174.900 0.080 0.000 1.509 15 G CA 0.981 46.128 45.100 0.078 0.000 1.046 15 G HN 0.086 8.408 8.290 0.054 0.000 0.768 16 R N 0.564 121.132 120.500 0.112 0.000 2.495 16 R HA 0.520 4.873 4.340 0.023 0.000 0.109 16 R C -1.546 174.699 176.300 -0.092 0.000 1.362 16 R CA -1.532 54.604 56.100 0.059 0.000 1.165 16 R CB 2.180 32.607 30.300 0.212 0.000 1.003 16 R HN 0.385 8.743 8.270 0.146 0.000 0.412 17 V N -2.465 117.209 119.914 -0.399 0.000 2.775 17 V HA 0.195 4.267 4.120 -0.297 -0.130 0.295 17 V C -2.093 173.266 176.094 -1.225 0.000 1.226 17 V CA -0.793 61.174 62.300 -0.555 0.000 0.934 17 V CB 2.398 34.002 31.823 -0.366 0.000 1.056 17 V HN -0.100 7.785 8.190 -0.508 0.000 0.436 18 Y N 7.731 127.508 120.300 -0.871 0.000 2.344 18 Y HA 0.329 3.868 4.550 -1.685 0.000 0.330 18 Y C -2.646 173.152 175.900 -0.170 0.000 1.330 18 Y CA -2.658 54.969 58.100 -0.788 0.000 1.479 18 Y CB 1.811 40.116 38.460 -0.259 0.000 1.428 18 Y HN 1.147 9.142 8.280 -0.295 0.108 0.544 19 Y N 0.480 120.777 120.300 -0.005 0.000 2.354 19 Y HA 0.328 5.052 4.550 0.039 -0.150 0.330 19 Y C -2.678 173.512 175.900 0.483 0.000 1.011 19 Y CA -2.216 55.993 58.100 0.181 0.000 1.099 19 Y CB 3.233 41.820 38.460 0.211 0.000 1.179 19 Y HN 0.936 9.380 8.280 0.456 0.109 0.442 20 F N 9.289 129.245 119.950 0.011 0.000 2.518 20 F HA 0.656 5.281 4.527 -0.145 -0.185 0.323 20 F C -2.125 173.343 175.800 -0.554 0.000 1.129 20 F CA -3.515 54.356 58.000 -0.215 0.000 0.920 20 F CB 3.784 42.629 39.000 -0.259 0.000 1.160 20 F HN 0.984 9.328 8.300 0.262 0.113 0.440 21 N N 9.182 127.024 118.700 -1.430 0.000 2.399 21 N HA 0.036 3.962 4.740 -1.563 -0.124 0.259 21 N C 0.429 175.137 175.510 -1.337 0.000 1.160 21 N CA -0.049 52.061 53.050 -1.568 0.000 0.946 21 N CB 0.976 38.502 38.487 -1.601 0.000 1.156 21 N HN 0.318 8.043 8.380 -1.091 0.000 0.489 22 H N 8.615 127.100 119.070 -0.975 0.000 2.333 22 H HA -0.040 3.811 4.556 -1.174 0.000 0.302 22 H C 1.443 176.505 175.328 -0.444 0.000 1.075 22 H CA 3.954 59.560 56.048 -0.737 0.000 1.348 22 H CB 0.914 30.496 29.762 -0.300 0.000 1.393 22 H HN 0.729 8.584 8.280 -0.528 0.108 0.509 23 I N -3.805 116.636 120.570 -0.214 0.000 2.252 23 I HA -0.285 3.830 4.170 -0.090 0.000 0.245 23 I C 1.287 177.291 176.117 -0.188 0.000 1.102 23 I CA 3.248 64.454 61.300 -0.155 0.000 1.385 23 I CB -0.213 37.717 38.000 -0.117 0.000 1.064 23 I HN -0.500 7.559 8.210 -0.252 0.000 0.414 24 T N -0.584 113.802 114.554 -0.281 0.000 2.812 24 T HA -0.196 4.056 4.350 -0.163 0.000 0.264 24 T C -0.167 174.393 174.700 -0.234 0.000 1.042 24 T CA 2.202 64.155 62.100 -0.245 0.000 1.140 24 T CB 0.366 69.061 68.868 -0.287 0.000 0.870 24 T HN -0.439 7.578 8.240 -0.373 0.000 0.445 25 N N -0.114 118.360 118.700 -0.376 0.000 2.792 25 N HA -0.409 4.100 4.740 -0.496 -0.067 0.258 25 N C -2.036 173.392 175.510 -0.137 0.000 1.118 25 N CA 0.789 53.689 53.050 -0.250 0.000 0.672 25 N CB -0.945 37.529 38.487 -0.022 0.000 0.913 25 N HN -0.367 7.672 8.380 -0.567 0.000 0.562 26 A N 2.332 124.988 122.820 -0.274 0.000 2.411 26 A HA 0.404 4.729 4.320 0.009 0.000 0.285 26 A C -1.745 175.897 177.584 0.097 0.000 1.129 26 A CA -0.773 51.204 52.037 -0.100 0.000 0.736 26 A CB 2.979 21.844 19.000 -0.224 0.000 1.186 26 A HN -0.417 7.310 8.150 -0.705 0.000 0.445 27 S N 3.940 119.811 115.700 0.285 0.000 2.422 27 S HA 0.222 5.097 4.470 0.673 0.000 0.298 27 S C -0.388 174.411 174.600 0.332 0.000 1.118 27 S CA -0.698 57.745 58.200 0.404 0.000 1.083 27 S CB 0.316 63.610 63.200 0.156 0.000 0.971 27 S HN 0.226 8.655 8.310 0.199 0.000 0.478 28 Q N 3.174 123.261 119.800 0.477 0.000 3.177 28 Q HA 0.420 5.037 4.340 0.461 0.000 0.339 28 Q C -1.319 175.135 176.000 0.757 0.000 0.912 28 Q CA -1.177 54.943 55.803 0.528 0.000 0.818 28 Q CB 2.333 31.331 28.738 0.433 0.000 1.448 28 Q HN 0.501 9.112 8.270 0.569 0.000 0.489 29 W N -3.071 118.440 121.300 0.351 0.000 2.714 29 W HA 0.252 5.135 4.660 0.371 0.000 0.353 29 W C -0.804 175.860 176.519 0.243 0.000 0.999 29 W CA -0.137 57.393 57.345 0.307 0.000 1.629 29 W CB 1.422 30.989 29.460 0.179 0.000 1.106 29 W HN 0.502 9.059 8.180 0.629 0.000 0.545 30 E N -2.801 117.711 120.200 0.520 0.000 2.256 30 E HA 0.173 4.622 4.350 0.165 0.000 0.267 30 E C -0.843 175.936 176.600 0.298 0.000 0.892 30 E CA -1.558 55.018 56.400 0.294 0.000 0.775 30 E CB 1.816 31.663 29.700 0.246 0.000 1.207 30 E HN -0.480 8.224 8.360 0.574 0.000 0.420 31 R N 2.998 123.556 120.500 0.097 0.000 2.216 31 R HA 0.291 4.719 4.340 0.146 0.000 0.332 31 R C -0.312 175.991 176.300 0.006 0.000 1.056 31 R CA -2.079 54.037 56.100 0.027 0.000 0.901 31 R CB 0.340 30.573 30.300 -0.112 0.000 1.039 31 R HN 0.340 8.632 8.270 0.038 0.000 0.456 32 P HA 0.126 4.572 4.420 0.044 0.000 0.285 32 P C -0.536 176.740 177.300 -0.040 0.000 1.521 32 P CA -0.001 63.070 63.100 -0.049 0.000 0.792 32 P CB -0.940 30.689 31.700 -0.118 0.000 1.613 33 S N -2.625 113.053 115.700 -0.036 0.000 2.025 33 S HA -0.432 4.084 4.470 -0.026 -0.062 0.231 33 S C 1.135 175.712 174.600 -0.038 0.000 1.075 33 S CA 2.767 60.951 58.200 -0.027 0.000 1.586 33 S CB -1.658 61.539 63.200 -0.005 0.000 2.055 33 S HN 0.388 8.539 8.310 -0.034 0.139 0.569 34 G N 1.343 110.112 108.800 -0.052 0.000 2.499 34 G HA2 -0.242 3.699 3.960 -0.031 0.000 0.221 34 G HA3 -0.242 3.683 3.960 -0.057 0.000 0.221 34 G C -0.713 174.155 174.900 -0.054 0.000 1.109 34 G CA 1.014 46.084 45.100 -0.050 0.000 0.749 34 G HN -0.364 7.807 8.290 -0.057 0.085 0.568 35 N N -1.132 117.526 118.700 -0.070 0.000 2.321 35 N HA 0.192 4.903 4.740 -0.047 0.000 0.299 35 N C -0.986 174.487 175.510 -0.061 0.000 1.048 35 N CA -1.034 51.979 53.050 -0.063 0.000 0.836 35 N CB 3.008 41.450 38.487 -0.075 0.000 1.269 35 N HN -0.478 7.766 8.380 -0.081 0.088 0.486 36 S N 3.573 119.246 115.700 -0.045 0.000 2.206 36 S HA 0.084 4.624 4.470 -0.028 -0.087 0.233 36 S C 1.427 176.009 174.600 -0.030 0.000 1.255 36 S CA 0.796 58.977 58.200 -0.032 0.000 1.010 36 S CB 0.934 64.121 63.200 -0.023 0.000 0.970 36 S HN -0.021 8.154 8.310 -0.042 0.109 0.437 37 S N 1.731 117.420 115.700 -0.019 0.000 2.348 37 S HA -0.029 4.432 4.470 -0.016 0.000 0.219 37 S C 1.214 175.802 174.600 -0.021 0.000 1.033 37 S CA 2.962 61.152 58.200 -0.016 0.000 0.974 37 S CB -0.360 62.836 63.200 -0.007 0.000 0.868 37 S HN 0.229 8.529 8.310 -0.017 0.000 0.459 38 S N 0.797 116.485 115.700 -0.020 0.000 2.438 38 S HA 0.115 4.573 4.470 -0.021 0.000 0.220 38 S C 1.305 175.889 174.600 -0.028 0.000 1.045 38 S CA 0.537 58.725 58.200 -0.021 0.000 0.940 38 S CB 0.578 63.769 63.200 -0.015 0.000 0.863 38 S HN -0.034 8.265 8.310 -0.018 0.000 0.539 39 G N 0.000 108.784 108.800 -0.026 0.000 5.446 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 39 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 39 G HN 0.000 8.277 8.290 -0.022 0.000 0.925