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_E DATA FIRST_RESID 1 DATA SEQUENCE MILGAVFYIV FIALFFGIAV GIIFAIKSIK LI 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 2.354 122.922 120.570 -0.004 0.000 2.145 2 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 2 I C 2.238 178.331 176.117 -0.040 0.000 1.075 2 I CA 1.773 63.062 61.300 -0.019 0.000 1.332 2 I CB -0.794 37.190 38.000 -0.025 0.000 1.033 2 I HN 0.471 nan 8.210 nan 0.000 0.410 3 L N 0.803 122.002 121.223 -0.039 0.000 2.056 3 L HA -0.013 4.326 4.340 -0.000 0.000 0.207 3 L C 2.348 179.194 176.870 -0.041 0.000 1.078 3 L CA 2.111 56.886 54.840 -0.108 0.000 0.749 3 L CB -1.354 40.685 42.059 -0.034 0.000 0.901 3 L HN 0.238 nan 8.230 nan 0.000 0.433 4 G N -0.704 108.163 108.800 0.111 0.000 2.511 4 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 4 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 4 G C 1.654 176.670 174.900 0.193 0.000 1.218 4 G CA 1.355 46.583 45.100 0.212 0.000 0.788 4 G HN 0.662 nan 8.290 nan 0.000 0.560 5 A N -0.147 122.729 122.820 0.093 0.000 1.929 5 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 5 A C 2.651 180.315 177.584 0.133 0.000 1.211 5 A CA 2.791 54.886 52.037 0.097 0.000 0.657 5 A CB -0.997 18.021 19.000 0.030 0.000 0.827 5 A HN 0.426 nan 8.150 nan 0.000 0.462 6 V N -1.340 118.582 119.914 0.013 0.000 2.237 6 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 6 V C 2.300 178.435 176.094 0.068 0.000 1.046 6 V CA 2.214 64.489 62.300 -0.042 0.000 1.007 6 V CB -1.146 30.549 31.823 -0.214 0.000 0.638 6 V HN 0.620 nan 8.190 nan 0.000 0.445 7 F N -1.031 119.007 119.950 0.147 0.000 2.063 7 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 7 F C 2.442 178.399 175.800 0.262 0.000 1.109 7 F CA 2.442 60.553 58.000 0.184 0.000 1.212 7 F CB -0.647 38.466 39.000 0.188 0.000 0.973 7 F HN 0.146 nan 8.300 nan 0.000 0.480 8 Y N 1.416 121.918 120.300 0.336 0.000 2.014 8 Y HA -0.346 4.204 4.550 -0.000 0.000 0.272 8 Y C 2.363 178.390 175.900 0.213 0.000 1.164 8 Y CA 1.877 60.108 58.100 0.219 0.000 1.114 8 Y CB -0.661 37.872 38.460 0.121 0.000 0.961 8 Y HN -0.063 nan 8.280 nan 0.000 0.489 9 I N -0.665 120.053 120.570 0.247 0.000 2.151 9 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 9 I C 2.272 178.446 176.117 0.095 0.000 1.080 9 I CA 1.745 63.118 61.300 0.122 0.000 1.339 9 I CB -1.461 36.621 38.000 0.137 0.000 1.039 9 I HN 0.218 nan 8.210 nan 0.000 0.409 10 V N 0.609 120.615 119.914 0.152 0.000 2.358 10 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 10 V C 2.366 178.574 176.094 0.191 0.000 1.047 10 V CA 1.715 64.101 62.300 0.143 0.000 1.035 10 V CB -0.889 31.025 31.823 0.151 0.000 0.658 10 V HN 0.259 nan 8.190 nan 0.000 0.452 11 F N 0.448 120.453 119.950 0.092 0.000 2.046 11 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 11 F C 2.317 178.181 175.800 0.107 0.000 1.123 11 F CA 1.989 60.053 58.000 0.107 0.000 1.199 11 F CB -0.033 39.008 39.000 0.067 0.000 0.972 11 F HN 0.021 nan 8.300 nan 0.000 0.474 12 I N 0.223 120.917 120.570 0.207 0.000 2.127 12 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 12 I C 2.748 179.010 176.117 0.242 0.000 1.075 12 I CA 1.241 62.603 61.300 0.104 0.000 1.334 12 I CB -1.104 36.795 38.000 -0.167 0.000 1.040 12 I HN 0.230 nan 8.210 nan 0.000 0.405 13 A N 0.999 123.910 122.820 0.151 0.000 1.892 13 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 13 A C 2.404 180.086 177.584 0.164 0.000 1.188 13 A CA 1.802 53.909 52.037 0.116 0.000 0.631 13 A CB -1.076 17.944 19.000 0.034 0.000 0.822 13 A HN 0.456 nan 8.150 nan 0.000 0.447 14 L N -2.233 119.079 121.223 0.148 0.000 2.013 14 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 14 L C 2.445 179.345 176.870 0.050 0.000 1.073 14 L CA 1.987 56.866 54.840 0.064 0.000 0.753 14 L CB -0.257 41.804 42.059 0.004 0.000 0.890 14 L HN 0.456 nan 8.230 nan 0.000 0.432 15 F N -2.003 118.039 119.950 0.153 0.000 2.187 15 F HA -0.182 4.345 4.527 -0.000 0.000 0.295 15 F C 2.143 178.029 175.800 0.143 0.000 1.091 15 F CA 1.254 59.336 58.000 0.136 0.000 1.308 15 F CB -0.464 38.626 39.000 0.151 0.000 1.030 15 F HN 0.027 nan 8.300 nan 0.000 0.487 16 F N 1.164 121.233 119.950 0.198 0.000 2.087 16 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 16 F C 2.372 178.213 175.800 0.069 0.000 1.100 16 F CA 1.682 59.745 58.000 0.106 0.000 1.226 16 F CB -1.146 37.900 39.000 0.076 0.000 0.983 16 F HN -0.020 nan 8.300 nan 0.000 0.479 17 G N 0.850 109.900 108.800 0.418 0.000 2.586 17 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 17 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 17 G C 1.840 176.823 174.900 0.139 0.000 1.216 17 G CA 1.550 46.794 45.100 0.240 0.000 0.786 17 G HN 0.495 nan 8.290 nan 0.000 0.583 18 I N 1.564 122.163 120.570 0.048 0.000 2.335 18 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 18 I C 3.264 179.390 176.117 0.015 0.000 1.129 18 I CA 0.875 62.168 61.300 -0.011 0.000 1.402 18 I CB -0.418 37.513 38.000 -0.116 0.000 1.069 18 I HN 0.284 nan 8.210 nan 0.000 0.424 19 A N 1.022 123.856 122.820 0.024 0.000 1.828 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 19 A C 2.467 180.004 177.584 -0.078 0.000 1.203 19 A CA 1.951 53.956 52.037 -0.054 0.000 0.614 19 A CB -1.122 17.781 19.000 -0.161 0.000 0.844 19 A HN 0.178 nan 8.150 nan 0.000 0.445 20 V N 0.206 120.097 119.914 -0.038 0.000 2.252 20 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 20 V C 2.868 178.997 176.094 0.058 0.000 1.056 20 V CA 2.276 64.583 62.300 0.011 0.000 1.022 20 V CB -1.737 30.236 31.823 0.250 0.000 0.641 20 V HN 0.689 nan 8.190 nan 0.000 0.445 21 G N 0.251 109.124 108.800 0.122 0.000 2.599 21 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 21 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 21 G C 1.463 176.404 174.900 0.068 0.000 1.193 21 G CA 1.381 46.554 45.100 0.122 0.000 0.778 21 G HN 0.414 nan 8.290 nan 0.000 0.589 22 I N 1.321 121.895 120.570 0.007 0.000 2.361 22 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 22 I C 2.828 178.908 176.117 -0.062 0.000 1.133 22 I CA 0.827 62.117 61.300 -0.017 0.000 1.413 22 I CB -0.816 37.170 38.000 -0.024 0.000 1.073 22 I HN 0.280 nan 8.210 nan 0.000 0.424 23 I N 0.358 120.829 120.570 -0.166 0.000 2.076 23 I HA -0.342 3.828 4.170 -0.000 0.000 0.237 23 I C 2.597 178.572 176.117 -0.236 0.000 1.059 23 I CA 1.858 62.977 61.300 -0.302 0.000 1.317 23 I CB -0.896 36.721 38.000 -0.638 0.000 1.037 23 I HN 0.006 nan 8.210 nan 0.000 0.398 24 F N 1.252 121.208 119.950 0.009 0.000 2.051 24 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 24 F C 2.855 178.659 175.800 0.007 0.000 1.122 24 F CA 1.301 59.307 58.000 0.010 0.000 1.201 24 F CB -0.857 38.153 39.000 0.015 0.000 0.978 24 F HN 0.027 nan 8.300 nan 0.000 0.472 25 A N 0.685 123.617 122.820 0.187 0.000 1.915 25 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 25 A C 2.175 179.798 177.584 0.064 0.000 1.198 25 A CA 2.086 54.183 52.037 0.101 0.000 0.647 25 A CB -1.014 18.026 19.000 0.068 0.000 0.825 25 A HN 0.357 nan 8.150 nan 0.000 0.456 26 I N -0.690 119.902 120.570 0.035 0.000 2.315 26 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 26 I C 2.338 178.466 176.117 0.018 0.000 1.117 26 I CA 1.720 63.026 61.300 0.011 0.000 1.404 26 I CB -1.070 36.919 38.000 -0.018 0.000 1.071 26 I HN 0.423 nan 8.210 nan 0.000 0.419 27 K N 0.938 121.356 120.400 0.031 0.000 1.980 27 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 27 K C 1.702 178.349 176.600 0.079 0.000 1.043 27 K CA 1.524 57.843 56.287 0.053 0.000 0.938 27 K CB -0.137 32.417 32.500 0.091 0.000 0.724 27 K HN 0.242 nan 8.250 nan 0.000 0.438 28 S N 0.844 116.616 115.700 0.119 0.000 3.054 28 S HA 0.043 4.513 4.470 -0.000 0.000 0.243 28 S C 0.703 175.337 174.600 0.056 0.000 1.013 28 S CA 0.177 58.430 58.200 0.089 0.000 1.119 28 S CB -0.666 62.592 63.200 0.095 0.000 0.838 28 S HN 0.301 nan 8.310 nan 0.000 0.505 29 I N -0.188 120.409 120.570 0.046 0.000 3.820 29 I HA 0.264 4.434 4.170 -0.000 0.000 0.323 29 I C 0.095 176.225 176.117 0.023 0.000 1.482 29 I CA -0.435 60.883 61.300 0.030 0.000 1.048 29 I CB -0.059 37.957 38.000 0.026 0.000 1.436 29 I HN 0.228 nan 8.210 nan 0.000 0.575 30 K N 0.877 121.292 120.400 0.025 0.000 3.129 30 K HA -0.171 4.149 4.320 -0.000 0.000 0.273 30 K C 0.641 177.249 176.600 0.012 0.000 1.123 30 K CA 0.533 56.831 56.287 0.019 0.000 0.800 30 K CB -1.369 31.140 32.500 0.015 0.000 1.238 30 K HN 0.405 nan 8.250 nan 0.000 0.492 31 L N -0.378 120.852 121.223 0.011 0.000 2.590 31 L HA 0.317 4.657 4.340 -0.000 0.000 0.227 31 L C 0.988 177.857 176.870 -0.001 0.000 1.099 31 L CA 0.375 55.218 54.840 0.004 0.000 0.872 31 L CB 0.298 42.358 42.059 0.002 0.000 1.088 31 L HN 0.171 nan 8.230 nan 0.000 0.479 32 I N 0.000 120.572 120.570 0.003 0.000 0.000 32 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 32 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 32 I CB 0.000 37.987 38.000 -0.021 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000