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 3g9y_1_A DATA FIRST_RESID 67 DATA SEQUENCE NDWQCKTCSN VNWARRSECN MCNTPKYAK 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 67 N HA 0.000 nan 4.740 nan 0.000 0.220 67 N C 0.000 175.639 175.510 0.215 0.000 1.280 67 N CA 0.000 53.127 53.050 0.129 0.000 0.885 67 N CB 0.000 38.553 38.487 0.109 0.000 1.341 68 D N 1.093 121.604 120.400 0.185 0.000 2.400 68 D HA 0.086 4.725 4.640 -0.000 0.000 0.238 68 D C -0.146 176.298 176.300 0.240 0.000 1.157 68 D CA 0.486 54.603 54.000 0.195 0.000 0.889 68 D CB 0.427 41.299 40.800 0.121 0.000 1.199 68 D HN 0.218 nan 8.370 nan 0.000 0.436 69 W N 0.840 122.173 121.300 0.055 0.000 3.022 69 W HA 0.418 5.078 4.660 0.000 0.000 0.335 69 W C -0.968 175.558 176.519 0.012 0.000 1.133 69 W CA -1.011 56.352 57.345 0.029 0.000 1.219 69 W CB 0.506 29.981 29.460 0.024 0.000 1.409 69 W HN 0.215 nan 8.180 nan 0.000 0.507 70 Q N 2.188 122.106 119.800 0.195 0.000 2.257 70 Q HA 0.374 4.714 4.340 -0.000 0.000 0.255 70 Q C -0.352 175.752 176.000 0.173 0.000 0.920 70 Q CA -0.271 55.559 55.803 0.044 0.000 0.927 70 Q CB 1.724 30.489 28.738 0.045 0.000 1.229 70 Q HN 0.622 nan 8.270 nan 0.000 0.433 71 C N 5.101 124.407 119.300 0.011 0.000 2.629 71 C HA 0.119 4.579 4.460 -0.000 0.000 0.410 71 C C 1.645 176.690 174.990 0.091 0.000 1.339 71 C CA -0.101 58.991 59.018 0.124 0.000 1.810 71 C CB -0.253 27.469 27.740 -0.029 0.000 2.549 71 C HN 1.118 nan 8.230 nan 0.000 0.589 72 K N 2.911 123.381 120.400 0.117 0.000 2.209 72 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 72 K C 1.673 178.296 176.600 0.038 0.000 1.048 72 K CA 1.947 58.273 56.287 0.066 0.000 0.940 72 K CB 0.089 32.626 32.500 0.062 0.000 0.729 72 K HN 0.864 nan 8.250 nan 0.000 0.451 73 T N -0.452 114.123 114.554 0.035 0.000 2.894 73 T HA -0.074 4.276 4.350 -0.000 0.000 0.258 73 T C 1.747 176.447 174.700 -0.001 0.000 1.043 73 T CA 1.210 63.319 62.100 0.015 0.000 1.141 73 T CB 0.025 68.901 68.868 0.014 0.000 0.873 73 T HN 0.592 nan 8.240 nan 0.000 0.449 74 C N 0.419 119.711 119.300 -0.014 0.000 3.491 74 C HA 0.604 5.064 4.460 -0.000 0.000 0.298 74 C C 1.295 176.259 174.990 -0.043 0.000 1.424 74 C CA -0.199 58.799 59.018 -0.032 0.000 1.772 74 C CB -0.572 27.140 27.740 -0.047 0.000 2.447 74 C HN 0.361 nan 8.230 nan 0.000 0.670 75 S N 0.579 116.257 115.700 -0.038 0.000 3.127 75 S HA -0.245 4.225 4.470 -0.000 0.000 0.281 75 S C -0.024 174.525 174.600 -0.085 0.000 1.293 75 S CA 1.217 59.391 58.200 -0.044 0.000 1.156 75 S CB -2.328 60.854 63.200 -0.030 0.000 1.389 75 S HN 0.926 nan 8.310 nan 0.000 0.672 76 N N 1.107 119.732 118.700 -0.126 0.000 2.454 76 N HA 0.286 5.026 4.740 -0.000 0.000 0.254 76 N C -0.383 174.975 175.510 -0.253 0.000 1.228 76 N CA 0.241 53.178 53.050 -0.188 0.000 0.900 76 N CB 0.591 38.940 38.487 -0.230 0.000 1.089 76 N HN 0.135 nan 8.380 nan 0.000 0.449 77 V N 4.070 123.837 119.914 -0.245 0.000 2.364 77 V HA 0.271 4.390 4.120 -0.000 0.000 0.272 77 V C 0.010 175.863 176.094 -0.402 0.000 1.036 77 V CA -0.781 61.358 62.300 -0.268 0.000 0.880 77 V CB 0.483 32.225 31.823 -0.134 0.000 0.991 77 V HN 0.656 nan 8.190 nan 0.000 0.460 78 N N 3.442 121.742 118.700 -0.666 0.000 2.473 78 N HA 0.301 5.041 4.740 -0.000 0.000 0.291 78 N C -0.406 174.867 175.510 -0.395 0.000 1.083 78 N CA -0.561 52.017 53.050 -0.787 0.000 0.951 78 N CB 1.474 39.043 38.487 -1.530 0.000 1.164 78 N HN 0.524 nan 8.380 nan 0.000 0.480 79 W N 1.045 122.201 121.300 -0.240 0.000 2.231 79 W HA 0.051 4.711 4.660 -0.000 0.000 0.341 79 W C 1.503 178.060 176.519 0.063 0.000 1.298 79 W CA -0.945 56.358 57.345 -0.071 0.000 1.266 79 W CB -0.598 28.845 29.460 -0.028 0.000 1.172 79 W HN 0.645 nan 8.180 nan 0.000 0.568 80 A N 4.296 127.326 122.820 0.350 0.000 1.948 80 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 80 A C 2.092 179.883 177.584 0.345 0.000 1.177 80 A CA 2.081 54.339 52.037 0.368 0.000 0.636 80 A CB -0.573 18.553 19.000 0.212 0.000 0.815 80 A HN 0.694 nan 8.150 nan 0.000 0.449 81 R N -0.467 120.198 120.500 0.275 0.000 2.235 81 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 81 R C 0.329 176.782 176.300 0.254 0.000 1.059 81 R CA 0.246 56.475 56.100 0.215 0.000 0.997 81 R CB -0.266 30.127 30.300 0.155 0.000 0.884 81 R HN 0.375 nan 8.270 nan 0.000 0.462 82 R N 1.582 122.300 120.500 0.364 0.000 2.438 82 R HA 0.064 4.403 4.340 -0.000 0.000 0.287 82 R C 0.649 177.197 176.300 0.414 0.000 1.077 82 R CA 0.366 56.680 56.100 0.356 0.000 1.034 82 R CB 1.247 31.735 30.300 0.313 0.000 0.993 82 R HN 0.295 nan 8.270 nan 0.000 0.459 83 S N 0.840 116.681 115.700 0.234 0.000 2.517 83 S HA 0.062 4.532 4.470 -0.000 0.000 0.214 83 S C 0.008 174.659 174.600 0.086 0.000 0.991 83 S CA -0.117 58.139 58.200 0.094 0.000 0.906 83 S CB 0.303 63.539 63.200 0.061 0.000 0.789 83 S HN 0.551 nan 8.310 nan 0.000 0.513 84 E N 0.329 120.665 120.200 0.226 0.000 2.343 84 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 84 E C -1.122 175.653 176.600 0.293 0.000 0.895 84 E CA -0.809 55.712 56.400 0.202 0.000 0.767 84 E CB 1.447 31.189 29.700 0.069 0.000 1.248 84 E HN 0.236 nan 8.360 nan 0.000 0.440 85 C N 2.318 121.765 119.300 0.245 0.000 2.634 85 C HA 0.048 4.508 4.460 -0.000 0.000 0.418 85 C C 1.862 176.804 174.990 -0.082 0.000 1.373 85 C CA 0.141 59.152 59.018 -0.013 0.000 1.756 85 C CB -0.569 27.147 27.740 -0.039 0.000 2.589 85 C HN 0.848 nan 8.230 nan 0.000 0.602 86 N N 3.391 121.975 118.700 -0.193 0.000 2.149 86 N HA -0.159 4.580 4.740 -0.000 0.000 0.188 86 N C 1.625 177.046 175.510 -0.149 0.000 1.019 86 N CA 2.335 55.273 53.050 -0.187 0.000 0.857 86 N CB -0.246 38.051 38.487 -0.317 0.000 0.997 86 N HN 0.897 nan 8.380 nan 0.000 0.426 87 M N -1.001 118.506 119.600 -0.155 0.000 2.299 87 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 87 M C 1.729 177.982 176.300 -0.078 0.000 1.095 87 M CA 1.234 56.462 55.300 -0.119 0.000 1.165 87 M CB 0.107 32.629 32.600 -0.131 0.000 1.349 87 M HN 0.382 nan 8.290 nan 0.000 0.446 88 C N -0.976 118.284 119.300 -0.066 0.000 3.183 88 C HA 0.450 4.910 4.460 -0.000 0.000 0.285 88 C C 0.982 175.959 174.990 -0.022 0.000 1.313 88 C CA -0.100 58.895 59.018 -0.039 0.000 1.711 88 C CB -0.923 26.798 27.740 -0.033 0.000 2.135 88 C HN 0.808 nan 8.230 nan 0.000 0.651 89 N N 0.519 119.208 118.700 -0.019 0.000 2.828 89 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 89 N C -0.301 175.210 175.510 0.002 0.000 1.044 89 N CA 1.383 54.432 53.050 -0.002 0.000 0.851 89 N CB -1.824 36.660 38.487 -0.005 0.000 1.136 89 N HN 0.744 nan 8.380 nan 0.000 0.572 90 T N 1.789 116.349 114.554 0.010 0.000 2.834 90 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 90 T C -2.312 172.366 174.700 -0.036 0.000 0.966 90 T CA -0.554 61.540 62.100 -0.010 0.000 1.141 90 T CB 1.112 69.986 68.868 0.011 0.000 0.905 90 T HN 0.050 nan 8.240 nan 0.000 0.535 91 P HA 0.106 nan 4.420 nan 0.000 0.268 91 P C 0.839 177.829 177.300 -0.518 0.000 1.208 91 P CA -0.375 62.421 63.100 -0.508 0.000 0.777 91 P CB 0.643 31.618 31.700 -1.209 0.000 0.875 92 K N 2.232 122.257 120.400 -0.624 0.000 2.152 92 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 92 K C 1.412 177.726 176.600 -0.476 0.000 1.048 92 K CA 1.628 57.394 56.287 -0.868 0.000 0.933 92 K CB -0.419 31.309 32.500 -1.286 0.000 0.721 92 K HN 0.556 nan 8.250 nan 0.000 0.447 93 Y N -1.298 118.875 120.300 -0.212 0.000 2.578 93 Y HA 0.344 4.894 4.550 -0.000 0.000 0.297 93 Y C 0.367 176.226 175.900 -0.068 0.000 1.176 93 Y CA -0.358 57.664 58.100 -0.129 0.000 1.315 93 Y CB -0.624 37.775 38.460 -0.101 0.000 1.031 93 Y HN -0.065 nan 8.280 nan 0.000 0.524 94 A N 1.947 124.697 122.820 -0.118 0.000 2.671 94 A HA 0.506 4.826 4.320 -0.000 0.000 0.306 94 A C 0.052 177.648 177.584 0.020 0.000 1.473 94 A CA -0.402 51.632 52.037 -0.005 0.000 1.155 94 A CB -0.452 18.495 19.000 -0.088 0.000 1.123 94 A HN 0.522 nan 8.150 nan 0.000 0.545 95 K N 0.000 120.430 120.400 0.051 0.000 0.000 95 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 95 K CA 0.000 56.310 56.287 0.038 0.000 0.000 95 K CB 0.000 32.520 32.500 0.033 0.000 0.000 95 K HN 0.000 nan 8.250 nan 0.000 0.000