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 2e74_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEIDVLGWVA LLVVFTWSIA MVVWGRNGL 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 E N -1.175 119.044 120.200 0.031 0.000 2.702 2 E HA 0.254 4.604 4.350 0.000 0.000 0.225 2 E C 1.183 177.804 176.600 0.034 0.000 0.942 2 E CA -0.154 56.268 56.400 0.036 0.000 1.210 2 E CB 0.125 29.842 29.700 0.027 0.000 1.143 2 E HN 0.202 nan 8.360 nan 0.000 0.544 3 I N 1.678 122.263 120.570 0.024 0.000 2.361 3 I HA -0.177 3.993 4.170 0.000 0.000 0.251 3 I C 0.937 177.068 176.117 0.023 0.000 1.133 3 I CA 1.453 62.763 61.300 0.016 0.000 1.413 3 I CB -0.030 37.973 38.000 0.004 0.000 1.073 3 I HN -0.039 nan 8.210 nan 0.000 0.424 4 D N -0.043 120.383 120.400 0.042 0.000 2.104 4 D HA -0.170 4.470 4.640 0.000 0.000 0.194 4 D C 2.413 178.799 176.300 0.144 0.000 0.994 4 D CA 1.633 55.678 54.000 0.076 0.000 0.830 4 D CB -0.387 40.475 40.800 0.105 0.000 0.959 4 D HN 0.266 nan 8.370 nan 0.000 0.452 5 V N 1.023 121.017 119.914 0.133 0.000 2.295 5 V HA -0.182 3.938 4.120 0.000 0.000 0.246 5 V C 2.599 178.772 176.094 0.131 0.000 1.049 5 V CA 0.939 63.333 62.300 0.156 0.000 1.024 5 V CB -0.391 31.489 31.823 0.095 0.000 0.648 5 V HN 0.266 nan 8.190 nan 0.000 0.447 6 L N 0.092 121.358 121.223 0.073 0.000 2.189 6 L HA -0.169 4.171 4.340 0.000 0.000 0.214 6 L C 2.281 179.174 176.870 0.039 0.000 1.097 6 L CA 1.705 56.573 54.840 0.047 0.000 0.764 6 L CB -0.787 41.283 42.059 0.018 0.000 0.900 6 L HN 0.498 nan 8.230 nan 0.000 0.436 7 G N -0.904 107.909 108.800 0.021 0.000 2.464 7 G HA2 -0.283 3.677 3.960 0.000 0.000 0.214 7 G HA3 -0.283 3.677 3.960 0.000 0.000 0.214 7 G C 1.061 175.913 174.900 -0.081 0.000 1.218 7 G CA 0.539 45.591 45.100 -0.079 0.000 0.794 7 G HN 0.422 nan 8.290 nan 0.000 0.542 8 W N 0.410 121.713 121.300 0.005 0.000 2.325 8 W HA -0.090 4.570 4.660 0.000 0.000 0.299 8 W C 2.745 179.273 176.519 0.015 0.000 1.215 8 W CA 0.807 58.156 57.345 0.006 0.000 1.244 8 W CB -0.485 28.977 29.460 0.003 0.000 1.140 8 W HN 0.036 nan 8.180 nan 0.000 0.523 9 V N 0.510 120.562 119.914 0.230 0.000 2.343 9 V HA -0.323 3.797 4.120 0.000 0.000 0.247 9 V C 2.401 178.564 176.094 0.116 0.000 1.051 9 V CA 1.964 64.357 62.300 0.155 0.000 1.036 9 V CB -1.447 30.438 31.823 0.104 0.000 0.654 9 V HN 0.248 nan 8.190 nan 0.000 0.451 10 A N -0.159 122.702 122.820 0.069 0.000 1.958 10 A HA -0.264 4.056 4.320 0.000 0.000 0.221 10 A C 2.155 179.783 177.584 0.072 0.000 1.178 10 A CA 2.369 54.430 52.037 0.040 0.000 0.642 10 A CB -0.625 18.372 19.000 -0.006 0.000 0.816 10 A HN 0.471 nan 8.150 nan 0.000 0.453 11 L N 0.036 121.310 121.223 0.085 0.000 1.955 11 L HA -0.164 4.176 4.340 0.000 0.000 0.213 11 L C 2.379 179.362 176.870 0.188 0.000 1.072 11 L CA 2.172 57.082 54.840 0.117 0.000 0.755 11 L CB -0.879 41.265 42.059 0.142 0.000 0.888 11 L HN 0.443 nan 8.230 nan 0.000 0.432 12 L N -1.439 119.910 121.223 0.208 0.000 2.021 12 L HA -0.276 4.064 4.340 0.000 0.000 0.215 12 L C 2.470 179.488 176.870 0.246 0.000 1.074 12 L CA 1.534 56.520 54.840 0.243 0.000 0.760 12 L CB -1.246 40.929 42.059 0.193 0.000 0.889 12 L HN 0.179 nan 8.230 nan 0.000 0.433 13 V N 0.216 120.234 119.914 0.174 0.000 2.255 13 V HA -0.269 3.851 4.120 0.000 0.000 0.247 13 V C 2.572 178.794 176.094 0.214 0.000 1.051 13 V CA 2.091 64.485 62.300 0.157 0.000 1.018 13 V CB -0.514 31.351 31.823 0.071 0.000 0.641 13 V HN 0.436 nan 8.190 nan 0.000 0.445 14 V N -1.868 118.167 119.914 0.201 0.000 2.343 14 V HA -0.259 3.861 4.120 0.000 0.000 0.247 14 V C 2.278 178.541 176.094 0.282 0.000 1.051 14 V CA 2.241 64.684 62.300 0.239 0.000 1.036 14 V CB -1.316 30.617 31.823 0.184 0.000 0.654 14 V HN 0.449 nan 8.190 nan 0.000 0.451 15 F N 2.220 122.245 119.950 0.124 0.000 2.202 15 F HA -0.136 4.391 4.527 0.000 0.000 0.301 15 F C 2.174 178.041 175.800 0.111 0.000 1.082 15 F CA 2.216 60.279 58.000 0.104 0.000 1.313 15 F CB -0.649 38.406 39.000 0.090 0.000 1.024 15 F HN 0.150 nan 8.300 nan 0.000 0.495 16 T N -0.164 114.424 114.554 0.056 0.000 2.814 16 T HA -0.177 4.173 4.350 0.000 0.000 0.254 16 T C 1.749 176.471 174.700 0.037 0.000 1.037 16 T CA 1.070 63.142 62.100 -0.046 0.000 1.143 16 T CB -0.788 68.140 68.868 0.099 0.000 0.866 16 T HN 0.585 nan 8.240 nan 0.000 0.431 17 W N 1.724 123.004 121.300 -0.033 0.000 2.387 17 W HA -0.128 4.532 4.660 0.000 0.000 0.272 17 W C 2.011 178.523 176.519 -0.011 0.000 1.224 17 W CA 0.753 58.092 57.345 -0.010 0.000 1.210 17 W CB -0.093 29.378 29.460 0.019 0.000 1.125 17 W HN 0.235 nan 8.180 nan 0.000 0.572 18 S N 0.722 116.432 115.700 0.017 0.000 2.348 18 S HA -0.107 4.363 4.470 0.000 0.000 0.219 18 S C 1.778 176.289 174.600 -0.149 0.000 1.033 18 S CA 1.236 59.407 58.200 -0.047 0.000 0.974 18 S CB -0.356 62.869 63.200 0.042 0.000 0.868 18 S HN 0.166 nan 8.310 nan 0.000 0.459 19 I N 1.908 122.358 120.570 -0.200 0.000 2.118 19 I HA -0.298 3.872 4.170 0.000 0.000 0.241 19 I C 2.691 178.694 176.117 -0.191 0.000 1.070 19 I CA 1.333 62.508 61.300 -0.209 0.000 1.327 19 I CB -0.549 37.271 38.000 -0.299 0.000 1.034 19 I HN 0.277 nan 8.210 nan 0.000 0.405 20 A N -0.036 122.643 122.820 -0.235 0.000 1.917 20 A HA -0.286 4.034 4.320 0.000 0.000 0.219 20 A C 2.224 179.640 177.584 -0.279 0.000 1.182 20 A CA 2.100 53.975 52.037 -0.271 0.000 0.633 20 A CB -0.570 18.216 19.000 -0.356 0.000 0.819 20 A HN 0.368 nan 8.150 nan 0.000 0.448 21 M N -0.971 118.396 119.600 -0.388 0.000 2.254 21 M HA 0.017 4.497 4.480 0.000 0.000 0.265 21 M C 1.920 178.153 176.300 -0.112 0.000 1.066 21 M CA 0.926 56.051 55.300 -0.291 0.000 1.123 21 M CB -0.409 31.955 32.600 -0.393 0.000 1.388 21 M HN 0.172 nan 8.290 nan 0.000 0.425 22 V N -1.386 118.463 119.914 -0.110 0.000 2.231 22 V HA -0.225 3.895 4.120 0.000 0.000 0.240 22 V C 2.243 178.315 176.094 -0.038 0.000 1.039 22 V CA 1.539 63.797 62.300 -0.069 0.000 0.998 22 V CB -0.747 31.038 31.823 -0.063 0.000 0.639 22 V HN 0.215 nan 8.190 nan 0.000 0.451 23 V N -0.769 119.126 119.914 -0.033 0.000 2.223 23 V HA -0.383 3.737 4.120 0.000 0.000 0.253 23 V C 2.062 178.207 176.094 0.084 0.000 1.061 23 V CA 2.945 65.246 62.300 0.002 0.000 1.035 23 V CB -0.880 30.931 31.823 -0.020 0.000 0.653 23 V HN 0.814 nan 8.190 nan 0.000 0.454 24 W N 1.083 122.298 121.300 -0.142 0.000 2.290 24 W HA -0.226 4.434 4.660 0.000 0.000 0.328 24 W C 2.434 178.894 176.519 -0.098 0.000 1.272 24 W CA 2.377 59.647 57.345 -0.125 0.000 1.262 24 W CB -1.316 28.044 29.460 -0.167 0.000 1.151 24 W HN 0.309 nan 8.180 nan 0.000 0.473 25 G N 0.431 109.176 108.800 -0.093 0.000 2.469 25 G HA2 -0.275 3.686 3.960 0.000 0.000 0.219 25 G HA3 -0.275 3.686 3.960 0.000 0.000 0.219 25 G C 1.403 176.203 174.900 -0.167 0.000 1.150 25 G CA 1.282 46.226 45.100 -0.260 0.000 0.763 25 G HN 0.446 nan 8.290 nan 0.000 0.561 26 R N -0.369 120.081 120.500 -0.083 0.000 2.633 26 R HA 0.222 4.562 4.340 0.000 0.000 0.348 26 R C 0.129 176.413 176.300 -0.027 0.000 1.100 26 R CA -0.097 55.968 56.100 -0.059 0.000 1.068 26 R CB -0.447 29.824 30.300 -0.047 0.000 1.351 26 R HN 0.103 nan 8.270 nan 0.000 0.575 27 N N 0.236 118.933 118.700 -0.006 0.000 2.721 27 N HA -0.170 4.570 4.740 0.000 0.000 0.249 27 N C -0.095 175.429 175.510 0.023 0.000 1.072 27 N CA 1.433 54.501 53.050 0.030 0.000 0.710 27 N CB -1.059 37.435 38.487 0.012 0.000 0.993 27 N HN 0.718 nan 8.380 nan 0.000 0.547 28 G N -1.044 107.767 108.800 0.017 0.000 3.209 28 G HA2 0.726 4.686 3.960 0.000 0.000 0.236 28 G HA3 0.726 4.686 3.960 0.000 0.000 0.236 28 G C -0.079 174.819 174.900 -0.002 0.000 1.329 28 G CA -0.562 44.539 45.100 0.001 0.000 1.015 28 G HN 0.052 nan 8.290 nan 0.000 0.571 29 L N 0.000 121.218 121.223 -0.009 0.000 0.000 29 L HA 0.000 4.340 4.340 0.000 0.000 0.000 29 L CA 0.000 54.834 54.840 -0.010 0.000 0.000 29 L CB 0.000 42.055 42.059 -0.007 0.000 0.000 29 L HN 0.000 nan 8.230 nan 0.000 0.000