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 1ppj_1_J DATA FIRST_RESID 30 DATA SEQUENCE FFERAFDQGA DAIYEHINEG KLWKHIKHKY ENK 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 30 F HA 0.000 nan 4.527 nan 0.000 0.279 30 F C 0.000 175.897 175.800 0.162 0.000 0.967 30 F CA 0.000 58.067 58.000 0.112 0.000 1.383 30 F CB 0.000 39.041 39.000 0.068 0.000 1.145 31 F N 1.245 121.347 119.950 0.254 0.000 1.996 31 F HA 0.120 4.647 4.527 -0.000 0.000 0.222 31 F C 2.195 178.115 175.800 0.200 0.000 1.203 31 F CA 1.091 59.192 58.000 0.167 0.000 1.296 31 F CB -0.380 38.661 39.000 0.068 0.000 1.782 31 F HN 0.181 nan 8.300 nan 0.000 0.334 32 E N 1.060 121.623 120.200 0.605 0.000 2.114 32 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 32 E C 2.261 179.036 176.600 0.290 0.000 1.008 32 E CA 2.042 58.702 56.400 0.433 0.000 0.810 32 E CB -0.572 29.304 29.700 0.293 0.000 0.739 32 E HN 0.415 nan 8.360 nan 0.000 0.456 33 R N 0.811 121.465 120.500 0.256 0.000 2.064 33 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 33 R C 2.474 178.847 176.300 0.121 0.000 1.144 33 R CA 1.526 57.740 56.100 0.191 0.000 0.932 33 R CB -0.660 29.786 30.300 0.243 0.000 0.833 33 R HN 0.295 nan 8.270 nan 0.000 0.429 34 A N 0.845 123.726 122.820 0.102 0.000 1.883 34 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 34 A C 2.090 179.647 177.584 -0.045 0.000 1.186 34 A CA 1.605 53.608 52.037 -0.058 0.000 0.624 34 A CB -0.973 17.923 19.000 -0.173 0.000 0.822 34 A HN 0.565 nan 8.150 nan 0.000 0.444 35 F N 1.205 121.052 119.950 -0.171 0.000 2.069 35 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 35 F C 1.957 177.697 175.800 -0.100 0.000 1.113 35 F CA 2.279 60.146 58.000 -0.222 0.000 1.214 35 F CB -0.313 38.449 39.000 -0.397 0.000 0.978 35 F HN 0.255 nan 8.300 nan 0.000 0.474 36 D N -0.116 120.270 120.400 -0.023 0.000 2.117 36 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 36 D C 2.255 178.476 176.300 -0.132 0.000 0.987 36 D CA 1.546 55.489 54.000 -0.095 0.000 0.829 36 D CB -0.417 40.422 40.800 0.064 0.000 0.961 36 D HN 0.520 nan 8.370 nan 0.000 0.460 37 Q N 0.001 119.754 119.800 -0.079 0.000 2.079 37 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 37 Q C 2.326 178.263 176.000 -0.105 0.000 0.974 37 Q CA 1.267 57.029 55.803 -0.068 0.000 0.840 37 Q CB -0.266 28.445 28.738 -0.044 0.000 0.898 37 Q HN 0.245 nan 8.270 nan 0.000 0.430 38 G N 0.981 109.687 108.800 -0.156 0.000 2.418 38 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 38 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 38 G C 1.531 176.320 174.900 -0.185 0.000 1.158 38 G CA 0.886 45.888 45.100 -0.164 0.000 0.771 38 G HN 0.408 nan 8.290 nan 0.000 0.545 39 A N 1.010 123.642 122.820 -0.314 0.000 1.898 39 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 39 A C 2.092 179.608 177.584 -0.113 0.000 1.181 39 A CA 2.013 53.873 52.037 -0.295 0.000 0.620 39 A CB -0.377 18.292 19.000 -0.552 0.000 0.819 39 A HN 0.258 nan 8.150 nan 0.000 0.442 40 D N 0.181 120.522 120.400 -0.098 0.000 2.144 40 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 40 D C 2.219 178.565 176.300 0.078 0.000 0.984 40 D CA 1.448 55.453 54.000 0.008 0.000 0.834 40 D CB -0.396 40.400 40.800 -0.006 0.000 0.955 40 D HN 0.418 nan 8.370 nan 0.000 0.465 41 A N 0.747 123.581 122.820 0.023 0.000 1.877 41 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 41 A C 2.384 180.015 177.584 0.078 0.000 1.186 41 A CA 0.929 52.990 52.037 0.041 0.000 0.620 41 A CB -0.714 18.278 19.000 -0.014 0.000 0.822 41 A HN 0.192 nan 8.150 nan 0.000 0.443 42 I N -2.156 118.445 120.570 0.052 0.000 2.226 42 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 42 I C 2.477 178.682 176.117 0.147 0.000 1.100 42 I CA 1.742 63.092 61.300 0.084 0.000 1.374 42 I CB -0.427 37.594 38.000 0.035 0.000 1.057 42 I HN 0.512 nan 8.210 nan 0.000 0.413 43 Y N 1.898 122.210 120.300 0.020 0.000 2.145 43 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 43 Y C 2.452 178.388 175.900 0.060 0.000 1.145 43 Y CA 1.879 59.994 58.100 0.025 0.000 1.148 43 Y CB -0.268 38.191 38.460 -0.002 0.000 0.981 43 Y HN 0.157 nan 8.280 nan 0.000 0.507 44 E N -1.631 118.650 120.200 0.135 0.000 2.153 44 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 44 E C 1.956 178.628 176.600 0.119 0.000 0.988 44 E CA 1.249 57.726 56.400 0.128 0.000 0.811 44 E CB -0.267 29.566 29.700 0.222 0.000 0.746 44 E HN 0.621 nan 8.360 nan 0.000 0.466 45 H N 0.591 119.668 119.070 0.012 0.000 2.357 45 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 45 H C 1.830 177.127 175.328 -0.053 0.000 1.082 45 H CA 1.553 57.586 56.048 -0.024 0.000 1.342 45 H CB -0.089 29.658 29.762 -0.025 0.000 1.389 45 H HN 0.078 nan 8.280 nan 0.000 0.511 46 I N 0.337 120.813 120.570 -0.157 0.000 2.361 46 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 46 I C 0.716 176.688 176.117 -0.242 0.000 1.133 46 I CA 1.170 62.340 61.300 -0.217 0.000 1.413 46 I CB -0.152 37.770 38.000 -0.129 0.000 1.073 46 I HN 0.364 nan 8.210 nan 0.000 0.424 47 N N 0.944 119.501 118.700 -0.237 0.000 2.389 47 N HA 0.056 4.795 4.740 -0.000 0.000 0.260 47 N C -0.038 175.467 175.510 -0.008 0.000 1.191 47 N CA -0.086 52.860 53.050 -0.174 0.000 0.885 47 N CB 0.223 38.523 38.487 -0.312 0.000 1.162 47 N HN 0.151 nan 8.380 nan 0.000 0.512 48 E N 0.583 120.735 120.200 -0.081 0.000 2.652 48 E HA 0.101 4.451 4.350 -0.000 0.000 0.255 48 E C 1.284 177.825 176.600 -0.098 0.000 0.952 48 E CA 1.184 57.485 56.400 -0.165 0.000 0.947 48 E CB -0.175 29.376 29.700 -0.248 0.000 0.912 48 E HN 0.511 nan 8.360 nan 0.000 0.489 49 G N 4.560 113.290 108.800 -0.116 0.000 2.184 49 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 49 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 49 G C 0.955 175.950 174.900 0.159 0.000 0.975 49 G CA 0.728 45.848 45.100 0.033 0.000 0.642 49 G HN 0.564 nan 8.290 nan 0.000 0.536 50 K N -0.530 119.997 120.400 0.213 0.000 2.308 50 K HA 0.347 4.667 4.320 -0.000 0.000 0.197 50 K C 1.263 177.933 176.600 0.117 0.000 1.049 50 K CA 0.008 56.367 56.287 0.121 0.000 0.991 50 K CB 0.243 32.775 32.500 0.052 0.000 0.836 50 K HN 0.394 nan 8.250 nan 0.000 0.500 51 L N 0.997 122.262 121.223 0.069 0.000 2.436 51 L HA 0.035 4.375 4.340 -0.000 0.000 0.265 51 L C 1.468 178.363 176.870 0.042 0.000 1.168 51 L CA -0.446 54.369 54.840 -0.041 0.000 0.815 51 L CB 0.406 42.273 42.059 -0.321 0.000 1.109 51 L HN 0.317 nan 8.230 nan 0.000 0.462 52 W N 3.164 124.442 121.300 -0.038 0.000 2.321 52 W HA -0.249 4.411 4.660 0.000 0.000 0.306 52 W C 2.008 178.544 176.519 0.029 0.000 1.217 52 W CA 1.955 59.311 57.345 0.019 0.000 1.257 52 W CB 0.173 29.642 29.460 0.015 0.000 1.145 52 W HN 0.773 nan 8.180 nan 0.000 0.509 53 K N -0.446 119.910 120.400 -0.073 0.000 2.360 53 K HA -0.212 4.108 4.320 -0.000 0.000 0.201 53 K C 1.449 178.012 176.600 -0.060 0.000 1.046 53 K CA 1.968 58.178 56.287 -0.128 0.000 0.945 53 K CB -0.960 31.508 32.500 -0.053 0.000 0.750 53 K HN 0.344 nan 8.250 nan 0.000 0.464 54 H N 0.474 119.511 119.070 -0.055 0.000 2.497 54 H HA 0.137 4.693 4.556 -0.000 0.000 0.282 54 H C 1.964 177.286 175.328 -0.011 0.000 1.003 54 H CA 1.015 57.052 56.048 -0.019 0.000 1.307 54 H CB 0.226 29.987 29.762 -0.002 0.000 1.437 54 H HN 0.365 nan 8.280 nan 0.000 0.544 55 I N -1.844 118.692 120.570 -0.057 0.000 4.070 55 I HA 0.145 4.315 4.170 -0.000 0.000 0.328 55 I C 1.905 177.638 176.117 -0.640 0.000 1.298 55 I CA 0.057 61.192 61.300 -0.274 0.000 1.173 55 I CB 0.190 38.131 38.000 -0.098 0.000 1.051 55 I HN -0.085 nan 8.210 nan 0.000 0.409 56 K N 2.395 122.353 120.400 -0.737 0.000 2.077 56 K HA -0.290 4.030 4.320 -0.000 0.000 0.213 56 K C 2.373 178.688 176.600 -0.477 0.000 1.051 56 K CA 2.592 58.336 56.287 -0.905 0.000 0.929 56 K CB -0.525 31.498 32.500 -0.796 0.000 0.715 56 K HN 0.702 nan 8.250 nan 0.000 0.451 57 H N 0.068 118.946 119.070 -0.321 0.000 2.426 57 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 57 H C 1.196 176.357 175.328 -0.279 0.000 1.107 57 H CA 1.543 57.456 56.048 -0.224 0.000 1.298 57 H CB -0.228 29.431 29.762 -0.170 0.000 1.377 57 H HN 0.263 nan 8.280 nan 0.000 0.519 58 K N 0.170 119.918 120.400 -1.088 0.000 2.283 58 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 58 K C 0.900 177.038 176.600 -0.769 0.000 1.048 58 K CA 1.330 57.033 56.287 -0.973 0.000 0.948 58 K CB 0.035 31.733 32.500 -1.338 0.000 0.742 58 K HN 0.410 nan 8.250 nan 0.000 0.458 59 Y N 0.636 120.829 120.300 -0.179 0.000 2.444 59 Y HA 0.223 4.773 4.550 -0.000 0.000 0.252 59 Y C 0.568 176.470 175.900 0.002 0.000 1.091 59 Y CA -0.527 57.545 58.100 -0.047 0.000 1.276 59 Y CB 0.301 38.781 38.460 0.034 0.000 1.170 59 Y HN -0.044 nan 8.280 nan 0.000 0.517 60 E N 0.754 121.001 120.200 0.078 0.000 2.561 60 E HA 0.613 4.963 4.350 -0.000 0.000 0.254 60 E C 0.161 176.788 176.600 0.045 0.000 1.213 60 E CA 0.207 56.657 56.400 0.083 0.000 0.995 60 E CB 0.561 30.301 29.700 0.067 0.000 1.233 60 E HN 0.317 nan 8.360 nan 0.000 0.556 61 N N -0.124 118.603 118.700 0.046 0.000 0.000 61 N HA 0.257 4.997 4.740 -0.000 0.000 0.000 61 N C -1.373 174.158 175.510 0.035 0.000 0.000 61 N CA -0.694 nan 53.050 nan 0.000 0.000 61 N CB 0.950 nan 38.487 nan 0.000 0.000 61 N HN 0.302 nan 8.380 nan 0.000 0.000 62 K N 0.000 120.420 120.400 0.033 0.000 2.780 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 62 K CA 0.000 56.304 56.287 0.029 0.000 0.838 62 K CB 0.000 32.520 32.500 0.033 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543