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 1q8h_1_A DATA FIRST_RESID 13 DATA SEQUENCE PDPLXPRRXV cXLNPDcDEL ADHIGFQEAY RRFYGIA 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.290 177.300 -0.017 0.000 1.155 13 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 13 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 14 D N 2.647 123.033 120.400 -0.023 0.000 2.339 14 D HA 0.139 4.779 4.640 0.001 0.000 0.241 14 D C -0.904 175.381 176.300 -0.026 0.000 1.183 14 D CA -1.284 52.702 54.000 -0.022 0.000 0.859 14 D CB 1.389 42.169 40.800 -0.033 0.000 1.067 14 D HN 0.136 nan 8.370 nan 0.000 0.484 15 P HA -0.050 nan 4.420 nan 0.000 0.225 15 P C 0.833 178.124 177.300 -0.016 0.000 1.148 15 P CA 0.445 63.537 63.100 -0.014 0.000 0.779 15 P CB 0.652 32.350 31.700 -0.004 0.000 0.780 19 R N 0.493 120.919 120.500 -0.122 0.000 2.092 19 R HA 0.120 4.460 4.340 0.001 0.000 0.231 19 R C 0.971 177.217 176.300 -0.090 0.000 1.119 19 R CA 0.757 56.776 56.100 -0.135 0.000 0.970 19 R CB -0.036 30.115 30.300 -0.248 0.000 0.864 19 R HN 0.314 nan 8.270 nan 0.000 0.440 26 N N 2.042 120.748 118.700 0.010 0.000 2.469 26 N HA 0.241 4.981 4.740 0.001 0.000 0.239 26 N C -1.837 173.615 175.510 -0.097 0.000 1.053 26 N CA -1.649 51.378 53.050 -0.040 0.000 0.937 26 N CB 1.524 39.975 38.487 -0.058 0.000 1.163 26 N HN 0.128 nan 8.380 nan 0.000 0.509 27 P HA -0.195 nan 4.420 nan 0.000 0.217 27 P C 0.492 177.737 177.300 -0.092 0.000 1.158 27 P CA 1.386 64.454 63.100 -0.052 0.000 0.887 27 P CB 0.472 32.159 31.700 -0.021 0.000 0.792 28 D N -0.695 119.610 120.400 -0.157 0.000 2.144 28 D HA -0.132 4.508 4.640 0.001 0.000 0.199 28 D C 2.225 178.248 176.300 -0.462 0.000 0.984 28 D CA 0.963 54.838 54.000 -0.209 0.000 0.834 28 D CB -1.002 39.711 40.800 -0.144 0.000 0.955 28 D HN 0.221 nan 8.370 nan 0.000 0.465 29 c N 0.883 119.059 118.600 -0.707 0.000 2.475 29 c HA -0.099 4.472 4.570 0.001 0.000 0.279 29 c C 2.390 176.402 174.090 -0.129 0.000 1.322 29 c CA 0.622 56.620 56.329 -0.553 0.000 1.734 29 c CB -0.654 41.616 42.510 -0.401 0.000 2.005 29 c HN 0.215 nan 8.230 nan 0.000 0.495 30 D N 0.666 121.013 120.400 -0.088 0.000 2.087 30 D HA -0.189 4.451 4.640 0.001 0.000 0.192 30 D C 2.077 178.380 176.300 0.004 0.000 0.993 30 D CA 2.082 56.074 54.000 -0.015 0.000 0.828 30 D CB -0.447 40.342 40.800 -0.020 0.000 0.968 30 D HN 0.589 nan 8.370 nan 0.000 0.448 31 E N 0.588 120.795 120.200 0.012 0.000 2.049 31 E HA -0.163 4.188 4.350 0.001 0.000 0.198 31 E C 2.427 179.118 176.600 0.151 0.000 1.007 31 E CA 1.032 57.475 56.400 0.071 0.000 0.809 31 E CB -0.932 28.827 29.700 0.100 0.000 0.749 31 E HN 0.410 nan 8.360 nan 0.000 0.450 32 L N -0.314 121.013 121.223 0.174 0.000 2.079 32 L HA -0.200 4.140 4.340 0.001 0.000 0.210 32 L C 2.305 179.295 176.870 0.200 0.000 1.081 32 L CA 1.552 56.553 54.840 0.269 0.000 0.752 32 L CB -0.507 41.710 42.059 0.264 0.000 0.896 32 L HN 0.322 nan 8.230 nan 0.000 0.433 33 A N -0.415 122.476 122.820 0.118 0.000 1.948 33 A HA -0.280 4.040 4.320 0.001 0.000 0.220 33 A C 1.808 179.407 177.584 0.025 0.000 1.177 33 A CA 2.079 54.182 52.037 0.111 0.000 0.636 33 A CB -0.662 18.422 19.000 0.140 0.000 0.815 33 A HN 0.523 nan 8.150 nan 0.000 0.449 34 D N -1.268 119.068 120.400 -0.107 0.000 2.309 34 D HA -0.100 4.541 4.640 0.001 0.000 0.212 34 D C 1.488 177.561 176.300 -0.379 0.000 0.968 34 D CA 1.066 54.902 54.000 -0.274 0.000 0.882 34 D CB -0.200 40.352 40.800 -0.413 0.000 0.918 34 D HN 0.680 nan 8.370 nan 0.000 0.503 35 H N -0.901 118.200 119.070 0.053 0.000 2.393 35 H HA 0.137 4.694 4.556 0.001 0.000 0.307 35 H C 1.596 176.951 175.328 0.045 0.000 1.038 35 H CA -0.009 56.066 56.048 0.045 0.000 1.351 35 H CB 0.693 30.481 29.762 0.043 0.000 1.464 35 H HN 0.013 nan 8.280 nan 0.000 0.575 36 I N 0.917 121.591 120.570 0.173 0.000 4.018 36 I HA 0.222 4.393 4.170 0.001 0.000 0.337 36 I C 0.482 176.650 176.117 0.084 0.000 1.327 36 I CA 0.684 62.050 61.300 0.110 0.000 1.100 36 I CB -0.422 37.637 38.000 0.099 0.000 1.025 36 I HN 0.379 nan 8.210 nan 0.000 0.396 37 G N 0.727 109.582 108.800 0.092 0.000 2.663 37 G HA2 -0.295 3.665 3.960 0.001 0.000 0.686 37 G HA3 -0.295 3.665 3.960 0.001 0.000 0.686 37 G C 0.032 175.019 174.900 0.144 0.000 1.288 37 G CA -0.070 45.092 45.100 0.103 0.000 0.836 37 G HN 0.154 nan 8.290 nan 0.000 0.584 38 F N 0.293 120.279 119.950 0.061 0.000 2.098 38 F HA 0.072 4.600 4.527 0.000 0.000 0.294 38 F C 2.629 178.507 175.800 0.130 0.000 1.107 38 F CA 2.466 60.519 58.000 0.087 0.000 1.234 38 F CB -0.437 38.594 39.000 0.052 0.000 1.002 38 F HN 0.565 nan 8.300 nan 0.000 0.472 39 Q N -0.239 119.089 119.800 -0.786 0.000 2.226 39 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 39 Q C 1.869 177.705 176.000 -0.273 0.000 0.975 39 Q CA 1.711 57.057 55.803 -0.763 0.000 0.866 39 Q CB -0.245 28.248 28.738 -0.408 0.000 0.915 39 Q HN 0.468 nan 8.270 nan 0.000 0.440 40 E N 0.340 120.469 120.200 -0.119 0.000 2.250 40 E HA 0.013 4.364 4.350 0.001 0.000 0.192 40 E C 1.610 178.236 176.600 0.044 0.000 0.986 40 E CA 0.900 57.289 56.400 -0.018 0.000 0.849 40 E CB 0.008 29.713 29.700 0.008 0.000 0.797 40 E HN 0.290 nan 8.360 nan 0.000 0.482 41 A N -0.330 122.536 122.820 0.077 0.000 1.897 41 A HA -0.116 4.205 4.320 0.001 0.000 0.215 41 A C 2.127 179.848 177.584 0.227 0.000 1.181 41 A CA 1.253 53.396 52.037 0.178 0.000 0.620 41 A CB -0.971 18.145 19.000 0.193 0.000 0.821 41 A HN 0.445 nan 8.150 nan 0.000 0.443 42 Y N 0.611 120.950 120.300 0.064 0.000 2.128 42 Y HA -0.273 4.278 4.550 0.002 0.000 0.284 42 Y C 2.585 178.598 175.900 0.188 0.000 1.154 42 Y CA 2.426 60.639 58.100 0.190 0.000 1.149 42 Y CB -0.273 38.206 38.460 0.031 0.000 0.976 42 Y HN 0.323 nan 8.280 nan 0.000 0.505 43 R N 0.084 120.715 120.500 0.219 0.000 2.105 43 R HA -0.204 4.136 4.340 0.001 0.000 0.239 43 R C 2.221 178.539 176.300 0.030 0.000 1.135 43 R CA 1.444 57.619 56.100 0.126 0.000 0.967 43 R CB -0.160 30.185 30.300 0.074 0.000 0.861 43 R HN 0.191 nan 8.270 nan 0.000 0.442 44 R N -0.274 120.242 120.500 0.026 0.000 2.081 44 R HA -0.105 4.235 4.340 0.001 0.000 0.235 44 R C 1.954 178.113 176.300 -0.235 0.000 1.131 44 R CA 1.404 57.459 56.100 -0.076 0.000 0.960 44 R CB -0.564 29.716 30.300 -0.033 0.000 0.856 44 R HN 0.289 nan 8.270 nan 0.000 0.436 45 F N -1.971 117.759 119.950 -0.365 0.000 2.698 45 F HA 0.081 4.608 4.527 -0.001 0.000 0.295 45 F C 1.171 176.449 175.800 -0.871 0.000 1.124 45 F CA 0.481 58.083 58.000 -0.663 0.000 1.426 45 F CB 0.184 38.605 39.000 -0.965 0.000 1.120 45 F HN 0.001 nan 8.300 nan 0.000 0.583 46 Y N -1.432 118.805 120.300 -0.104 0.000 2.441 46 Y HA 0.366 4.916 4.550 0.001 0.000 0.266 46 Y C 1.709 177.560 175.900 -0.082 0.000 1.093 46 Y CA -0.404 57.588 58.100 -0.180 0.000 1.246 46 Y CB -0.358 37.794 38.460 -0.513 0.000 1.262 46 Y HN -0.173 nan 8.280 nan 0.000 0.518 47 G N 1.223 110.067 108.800 0.073 0.000 2.634 47 G HA2 0.384 4.344 3.960 0.001 0.000 0.255 47 G HA3 0.384 4.344 3.960 0.001 0.000 0.255 47 G C -0.513 174.408 174.900 0.034 0.000 1.205 47 G CA -0.386 44.761 45.100 0.080 0.000 0.884 47 G HN 0.154 nan 8.290 nan 0.000 0.549 48 I N 1.823 122.414 120.570 0.035 0.000 2.337 48 I HA 0.486 4.656 4.170 0.001 0.000 0.285 48 I C 0.667 176.786 176.117 0.004 0.000 1.041 48 I CA 0.446 61.755 61.300 0.015 0.000 1.199 48 I CB 0.348 38.362 38.000 0.022 0.000 1.370 48 I HN 0.982 nan 8.210 nan 0.000 0.470 49 A N 0.000 122.812 122.820 -0.013 0.000 2.254 49 A HA 0.000 4.321 4.320 0.001 0.000 0.244 49 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 49 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 49 A HN 0.000 nan 8.150 nan 0.000 0.486