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 1t5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE YAEGTFISDY SIAMDKIHQQ DFVNWLLAQK 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 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 1 Y C 0.000 175.889 175.900 -0.018 0.000 1.272 1 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 1 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 2 A N 4.017 126.511 122.820 -0.543 0.000 2.564 2 A HA 0.111 4.404 4.320 -0.044 0.000 0.291 2 A C -1.966 175.431 177.584 -0.313 0.000 1.102 2 A CA -0.594 51.297 52.037 -0.242 0.000 0.660 2 A CB 1.981 20.895 19.000 -0.144 0.000 1.283 2 A HN 0.398 7.767 8.150 -1.301 0.000 0.430 3 E N 1.137 121.263 120.200 -0.123 0.000 1.979 3 E HA 0.114 4.445 4.350 -0.031 0.000 0.285 3 E C 0.393 176.986 176.600 -0.012 0.000 1.188 3 E CA -0.692 55.679 56.400 -0.049 0.000 1.214 3 E CB -1.392 28.286 29.700 -0.037 0.000 1.210 3 E HN 0.273 8.586 8.360 -0.079 0.000 0.477 4 G N 1.535 110.299 108.800 -0.060 0.000 2.605 4 G HA2 -0.055 3.886 3.960 -0.033 0.000 0.215 4 G HA3 -0.055 3.869 3.960 -0.061 0.000 0.215 4 G C 0.174 175.084 174.900 0.016 0.000 1.279 4 G CA 1.401 46.480 45.100 -0.035 0.000 0.831 4 G HN -0.545 7.623 8.290 -0.139 0.038 0.560 5 T N 0.687 115.257 114.554 0.027 0.000 3.223 5 T HA 0.104 4.473 4.350 0.031 0.000 0.259 5 T C -0.100 174.645 174.700 0.075 0.000 1.015 5 T CA -0.210 61.912 62.100 0.037 0.000 0.908 5 T CB 0.180 69.053 68.868 0.009 0.000 1.054 5 T HN -0.079 8.166 8.240 0.008 0.000 0.567 6 F N 3.530 123.475 119.950 -0.009 0.000 2.163 6 F HA -0.122 4.599 4.527 0.036 -0.173 0.297 6 F C 1.245 177.079 175.800 0.057 0.000 1.094 6 F CA 2.634 60.649 58.000 0.025 0.000 1.290 6 F CB 0.527 39.540 39.000 0.022 0.000 1.017 6 F HN -0.371 7.996 8.300 0.229 0.070 0.483 7 I N -1.524 119.176 120.570 0.217 0.000 2.300 7 I HA -0.523 3.794 4.170 0.245 0.000 0.252 7 I C 1.002 177.154 176.117 0.058 0.000 1.119 7 I CA 2.220 63.614 61.300 0.155 0.000 1.384 7 I CB -0.335 37.735 38.000 0.117 0.000 1.062 7 I HN 0.390 8.749 8.210 0.248 0.000 0.426 8 S N -0.775 114.919 115.700 -0.010 0.000 2.348 8 S HA -0.381 4.081 4.470 -0.013 0.000 0.221 8 S C 1.492 176.026 174.600 -0.109 0.000 1.033 8 S CA 5.076 63.251 58.200 -0.041 0.000 1.010 8 S CB -0.779 62.398 63.200 -0.039 0.000 0.891 8 S HN -0.405 7.792 8.310 0.001 0.114 0.442 9 D N 1.677 121.941 120.400 -0.226 0.000 2.149 9 D HA -0.303 4.223 4.640 -0.190 0.000 0.198 9 D C 1.876 177.997 176.300 -0.298 0.000 0.990 9 D CA 2.654 56.475 54.000 -0.299 0.000 0.839 9 D CB -0.953 39.595 40.800 -0.421 0.000 0.948 9 D HN -0.582 7.640 8.370 -0.246 0.000 0.460 10 Y N 0.944 120.959 120.300 -0.474 0.000 2.145 10 Y HA -0.444 3.971 4.550 -0.225 0.000 0.286 10 Y C 1.514 177.348 175.900 -0.110 0.000 1.145 10 Y CA 3.792 61.749 58.100 -0.239 0.000 1.148 10 Y CB 0.215 38.639 38.460 -0.061 0.000 0.981 10 Y HN -0.075 7.904 8.280 -0.372 0.078 0.507 11 S N 0.262 115.930 115.700 -0.054 0.000 2.368 11 S HA -0.341 4.017 4.470 -0.186 0.000 0.225 11 S C 2.212 176.715 174.600 -0.160 0.000 1.030 11 S CA 4.523 62.654 58.200 -0.115 0.000 0.999 11 S CB -0.364 62.828 63.200 -0.013 0.000 0.844 11 S HN 0.045 8.307 8.310 0.050 0.078 0.459 12 I N 1.732 122.224 120.570 -0.129 0.000 2.226 12 I HA -0.485 3.630 4.170 -0.092 0.000 0.245 12 I C 1.848 177.886 176.117 -0.131 0.000 1.100 12 I CA 2.074 63.307 61.300 -0.111 0.000 1.374 12 I CB -1.458 36.488 38.000 -0.090 0.000 1.057 12 I HN 0.216 8.355 8.210 -0.117 0.000 0.413 13 A N 0.560 123.276 122.820 -0.173 0.000 1.883 13 A HA -0.374 3.884 4.320 -0.103 0.000 0.217 13 A C 2.234 179.707 177.584 -0.185 0.000 1.186 13 A CA 3.380 55.322 52.037 -0.158 0.000 0.624 13 A CB -0.853 18.055 19.000 -0.153 0.000 0.822 13 A HN 0.464 8.383 8.150 -0.194 0.115 0.444 14 M N -1.621 117.784 119.600 -0.326 0.000 2.108 14 M HA -0.518 3.824 4.480 -0.229 0.000 0.261 14 M C 1.870 178.103 176.300 -0.111 0.000 1.066 14 M CA 4.296 59.429 55.300 -0.278 0.000 1.107 14 M CB -0.357 31.998 32.600 -0.409 0.000 1.356 14 M HN 0.267 8.172 8.290 -0.465 0.106 0.406 15 D N 0.572 120.912 120.400 -0.100 0.000 2.092 15 D HA -0.328 4.316 4.640 0.008 0.000 0.193 15 D C 1.980 178.268 176.300 -0.020 0.000 0.994 15 D CA 3.658 57.635 54.000 -0.039 0.000 0.828 15 D CB -0.107 40.656 40.800 -0.062 0.000 0.963 15 D HN 0.136 8.242 8.370 -0.143 0.178 0.450 16 K N -0.518 119.860 120.400 -0.038 0.000 2.063 16 K HA -0.307 4.152 4.320 -0.011 -0.146 0.208 16 K C 2.629 179.233 176.600 0.007 0.000 1.048 16 K CA 3.033 59.310 56.287 -0.017 0.000 0.928 16 K CB -0.060 32.425 32.500 -0.026 0.000 0.713 16 K HN -0.135 7.972 8.250 -0.063 0.106 0.442 17 I N -1.428 119.144 120.570 0.003 0.000 2.163 17 I HA -0.543 3.644 4.170 0.028 0.000 0.240 17 I C 2.081 178.252 176.117 0.090 0.000 1.081 17 I CA 3.989 65.307 61.300 0.030 0.000 1.353 17 I CB 0.060 38.063 38.000 0.005 0.000 1.054 17 I HN 0.060 8.180 8.210 -0.028 0.073 0.407 18 H N 1.088 120.145 119.070 -0.022 0.000 2.421 18 H HA -0.379 4.185 4.556 0.014 0.000 0.298 18 H C 2.388 177.747 175.328 0.051 0.000 1.087 18 H CA 2.813 58.864 56.048 0.005 0.000 1.330 18 H CB 0.428 30.177 29.762 -0.022 0.000 1.388 18 H HN 0.381 8.624 8.280 0.124 0.111 0.526 19 Q N -1.241 118.568 119.800 0.015 0.000 2.197 19 Q HA -0.476 3.860 4.340 -0.007 0.000 0.207 19 Q C 1.957 177.998 176.000 0.068 0.000 0.984 19 Q CA 3.376 59.190 55.803 0.019 0.000 0.869 19 Q CB -0.346 28.412 28.738 0.034 0.000 0.906 19 Q HN 0.594 8.772 8.270 0.043 0.117 0.426 20 Q N -0.433 119.406 119.800 0.064 0.000 2.082 20 Q HA -0.398 3.976 4.340 0.058 0.000 0.211 20 Q C 2.186 178.232 176.000 0.076 0.000 1.002 20 Q CA 3.458 59.301 55.803 0.067 0.000 0.868 20 Q CB -0.637 28.140 28.738 0.065 0.000 0.931 20 Q HN -0.304 7.900 8.270 0.063 0.104 0.414 21 D N -0.482 119.972 120.400 0.090 0.000 2.097 21 D HA -0.259 4.445 4.640 0.107 0.000 0.195 21 D C 2.304 178.667 176.300 0.105 0.000 0.989 21 D CA 3.416 57.477 54.000 0.102 0.000 0.827 21 D CB -0.543 40.349 40.800 0.153 0.000 0.966 21 D HN -0.277 8.072 8.370 0.108 0.085 0.456 22 F N 1.282 121.172 119.950 -0.100 0.000 2.134 22 F HA -0.290 4.251 4.527 0.023 0.000 0.299 22 F C 1.407 177.288 175.800 0.136 0.000 1.097 22 F CA 3.313 61.304 58.000 -0.016 0.000 1.264 22 F CB 0.401 39.319 39.000 -0.136 0.000 1.001 22 F HN -0.681 7.568 8.300 0.024 0.066 0.479 23 V N -0.396 119.581 119.914 0.105 0.000 2.307 23 V HA -0.578 3.517 4.120 -0.042 0.000 0.245 23 V C 1.753 177.815 176.094 -0.054 0.000 1.045 23 V CA 4.500 66.807 62.300 0.012 0.000 1.024 23 V CB -0.878 30.986 31.823 0.068 0.000 0.651 23 V HN 0.697 8.882 8.190 0.172 0.108 0.449 24 N N 0.392 119.090 118.700 -0.002 0.000 2.149 24 N HA -0.331 4.383 4.740 -0.043 0.000 0.188 24 N C 1.850 177.330 175.510 -0.050 0.000 1.019 24 N CA 3.091 56.130 53.050 -0.018 0.000 0.857 24 N CB -0.194 38.308 38.487 0.024 0.000 0.997 24 N HN -0.079 8.322 8.380 0.036 0.000 0.426 25 W N 1.241 122.424 121.300 -0.196 0.000 2.354 25 W HA -0.319 4.258 4.660 -0.139 0.000 0.315 25 W C 1.719 178.069 176.519 -0.281 0.000 1.206 25 W CA 4.412 61.623 57.345 -0.223 0.000 1.290 25 W CB 0.081 29.392 29.460 -0.248 0.000 1.152 25 W HN 0.182 8.230 8.180 0.116 0.202 0.489 26 L N -3.621 117.285 121.223 -0.529 0.000 2.046 26 L HA -0.292 3.152 4.340 -1.493 0.000 0.208 26 L C 1.659 178.203 176.870 -0.544 0.000 1.077 26 L CA 3.211 57.585 54.840 -0.778 0.000 0.747 26 L CB -0.679 41.117 42.059 -0.439 0.000 0.896 26 L HN -0.260 7.786 8.230 -0.306 0.000 0.432 27 L N -1.885 119.142 121.223 -0.327 0.000 2.012 27 L HA -0.398 3.819 4.340 -0.206 0.000 0.210 27 L C 2.520 179.233 176.870 -0.261 0.000 1.073 27 L CA 2.856 57.558 54.840 -0.230 0.000 0.748 27 L CB -0.672 41.304 42.059 -0.139 0.000 0.891 27 L HN 0.023 8.094 8.230 -0.265 0.000 0.431 28 A N -1.307 121.337 122.820 -0.293 0.000 1.908 28 A HA -0.264 3.948 4.320 -0.181 0.000 0.218 28 A C 1.146 178.526 177.584 -0.339 0.000 1.181 28 A CA 2.615 54.493 52.037 -0.264 0.000 0.627 28 A CB -0.248 18.617 19.000 -0.226 0.000 0.818 28 A HN 0.254 8.118 8.150 -0.290 0.112 0.445 29 Q N -4.230 115.228 119.800 -0.569 0.000 2.465 29 Q HA 0.176 4.309 4.340 -0.345 0.000 0.361 29 Q C -1.464 174.265 176.000 -0.450 0.000 0.957 29 Q CA -0.430 55.051 55.803 -0.537 0.000 1.065 29 Q CB 0.262 28.533 28.738 -0.777 0.000 1.274 29 Q HN -0.279 7.432 8.270 -0.784 0.088 0.421 30 K N 0.000 120.209 120.400 -0.318 0.000 2.780 30 K HA 0.000 4.205 4.320 -0.192 0.000 0.191 30 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 30 K CB 0.000 32.356 32.500 -0.239 0.000 1.064 30 K HN 0.000 8.015 8.250 -0.286 0.063 0.543