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 1c8m_1_4 DATA FIRST_RESID 1 DATA SEQUENCE GAQVSRQXXX XXXXXXXXXX XXSINYFNIN YFKDAASSGA SRLD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.130 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.101 0.000 0.502 2 A N 0.861 123.608 122.820 -0.121 0.000 2.609 2 A HA 0.780 5.100 4.320 0.000 0.000 0.291 2 A C -0.347 177.184 177.584 -0.088 0.000 1.096 2 A CA -0.557 51.402 52.037 -0.130 0.000 0.684 2 A CB 1.904 20.800 19.000 -0.174 0.000 1.282 2 A HN 0.919 nan 8.150 nan 0.000 0.412 3 Q N 1.934 121.665 119.800 -0.115 0.000 2.664 3 Q HA 0.327 4.667 4.340 0.000 0.000 0.223 3 Q C -0.881 175.073 176.000 -0.076 0.000 1.298 3 Q CA -0.055 55.691 55.803 -0.096 0.000 0.965 3 Q CB -0.264 28.404 28.738 -0.116 0.000 1.510 3 Q HN 0.529 nan 8.270 nan 0.000 0.567 4 V N 2.727 122.667 119.914 0.043 0.000 2.673 4 V HA 0.092 4.212 4.120 0.000 0.000 0.303 4 V C 0.250 176.357 176.094 0.021 0.000 1.046 4 V CA 0.377 62.760 62.300 0.138 0.000 1.126 4 V CB 1.157 33.155 31.823 0.292 0.000 0.934 4 V HN 0.685 nan 8.190 nan 0.000 0.487 5 S N 4.564 120.246 115.700 -0.031 0.000 2.569 5 S HA 0.793 5.263 4.470 0.000 0.000 0.280 5 S C -0.652 173.922 174.600 -0.042 0.000 1.111 5 S CA -1.012 57.177 58.200 -0.019 0.000 0.887 5 S CB 2.186 65.389 63.200 0.006 0.000 1.095 5 S HN 0.713 nan 8.310 nan 0.000 0.476 6 R N 0.921 121.408 120.500 -0.021 0.000 2.725 6 R HA 0.735 5.075 4.340 0.000 0.000 0.277 6 R C -0.862 175.427 176.300 -0.018 0.000 0.987 6 R CA -0.725 55.358 56.100 -0.028 0.000 0.901 6 R CB 2.087 32.379 30.300 -0.014 0.000 1.207 6 R HN 0.730 nan 8.270 nan 0.000 0.463 24 I N 5.739 126.273 120.570 -0.061 0.000 2.796 24 I HA 0.349 4.519 4.170 0.000 0.000 0.277 24 I C -0.598 175.444 176.117 -0.125 0.000 1.331 24 I CA -0.468 60.782 61.300 -0.083 0.000 0.983 24 I CB 0.202 38.165 38.000 -0.062 0.000 1.410 24 I HN 0.644 nan 8.210 nan 0.000 0.561 25 N N 4.854 123.419 118.700 -0.225 0.000 2.479 25 N HA -0.027 4.713 4.740 0.000 0.000 0.257 25 N C -0.936 174.347 175.510 -0.378 0.000 1.232 25 N CA 0.013 52.826 53.050 -0.396 0.000 0.920 25 N CB 0.973 38.998 38.487 -0.771 0.000 1.105 25 N HN 0.471 nan 8.380 nan 0.000 0.444 26 Y N 2.707 122.758 120.300 -0.416 0.000 2.747 26 Y HA 0.323 4.873 4.550 -0.000 0.000 0.362 26 Y C -1.019 174.787 175.900 -0.157 0.000 1.026 26 Y CA -2.001 55.948 58.100 -0.252 0.000 1.135 26 Y CB -0.738 37.649 38.460 -0.121 0.000 1.175 26 Y HN 0.358 nan 8.280 nan 0.000 0.643 27 F N 3.773 123.734 119.950 0.019 0.000 2.484 27 F HA -0.016 4.511 4.527 -0.000 0.000 0.355 27 F C 1.213 176.830 175.800 -0.305 0.000 1.170 27 F CA 0.366 58.285 58.000 -0.136 0.000 1.025 27 F CB 0.160 39.135 39.000 -0.042 0.000 1.107 27 F HN 0.520 nan 8.300 nan 0.000 0.589 28 N N 5.685 124.087 118.700 -0.496 0.000 3.034 28 N HA 0.119 4.859 4.740 0.000 0.000 0.265 28 N C -0.187 175.144 175.510 -0.299 0.000 1.166 28 N CA -0.608 52.085 53.050 -0.597 0.000 1.081 28 N CB 0.205 38.077 38.487 -1.025 0.000 1.378 28 N HN 0.309 nan 8.380 nan 0.000 0.520 29 I N 1.355 121.772 120.570 -0.255 0.000 2.754 29 I HA 0.058 4.228 4.170 0.000 0.000 0.285 29 I C 0.401 176.224 176.117 -0.490 0.000 1.166 29 I CA -0.059 60.993 61.300 -0.413 0.000 1.417 29 I CB 0.166 37.773 38.000 -0.656 0.000 1.382 29 I HN 0.497 nan 8.210 nan 0.000 0.588 30 N N 3.642 122.072 118.700 -0.450 0.000 2.576 30 N HA 0.281 5.021 4.740 0.000 0.000 0.269 30 N C -0.123 175.202 175.510 -0.308 0.000 1.058 30 N CA -0.514 52.368 53.050 -0.280 0.000 0.860 30 N CB 0.781 39.199 38.487 -0.115 0.000 1.249 30 N HN 0.398 nan 8.380 nan 0.000 0.525 31 Y N 1.839 122.058 120.300 -0.134 0.000 2.509 31 Y HA 0.191 4.741 4.550 0.000 0.000 0.293 31 Y C -0.059 175.469 175.900 -0.621 0.000 1.133 31 Y CA 0.342 58.191 58.100 -0.418 0.000 1.283 31 Y CB 0.128 38.200 38.460 -0.647 0.000 1.001 31 Y HN 0.355 nan 8.280 nan 0.000 0.555 32 F N -0.764 119.258 119.950 0.120 0.000 2.594 32 F HA 0.383 4.910 4.527 0.000 0.000 0.335 32 F C 0.795 176.615 175.800 0.033 0.000 1.058 32 F CA -1.519 56.524 58.000 0.072 0.000 0.981 32 F CB 1.135 40.176 39.000 0.068 0.000 1.289 32 F HN -0.418 nan 8.300 nan 0.000 0.490 33 K N 0.206 120.732 120.400 0.210 0.000 2.469 33 K HA 0.155 4.475 4.320 0.000 0.000 0.201 33 K C -0.931 175.723 176.600 0.091 0.000 1.028 33 K CA 0.201 56.553 56.287 0.108 0.000 1.170 33 K CB -0.117 32.430 32.500 0.077 0.000 0.874 33 K HN 0.419 nan 8.250 nan 0.000 0.507 34 D N -0.390 120.078 120.400 0.113 0.000 2.481 34 D HA 0.172 4.812 4.640 0.000 0.000 0.244 34 D C 0.456 176.795 176.300 0.064 0.000 1.057 34 D CA -0.321 53.720 54.000 0.067 0.000 0.848 34 D CB 2.023 42.849 40.800 0.045 0.000 1.388 34 D HN -0.030 nan 8.370 nan 0.000 0.475 35 A N 1.478 124.322 122.820 0.040 0.000 1.969 35 A HA -0.037 4.283 4.320 0.000 0.000 0.218 35 A C 1.915 179.518 177.584 0.033 0.000 1.169 35 A CA 1.817 53.875 52.037 0.034 0.000 0.635 35 A CB -0.314 18.699 19.000 0.022 0.000 0.810 35 A HN 0.606 nan 8.150 nan 0.000 0.445 36 A N -0.574 122.259 122.820 0.022 0.000 2.067 36 A HA -0.010 4.310 4.320 0.000 0.000 0.219 36 A C 2.278 179.868 177.584 0.010 0.000 1.158 36 A CA 1.738 53.781 52.037 0.011 0.000 0.661 36 A CB -0.592 18.406 19.000 -0.004 0.000 0.801 36 A HN 0.422 nan 8.150 nan 0.000 0.452 37 S N 0.510 116.226 115.700 0.025 0.000 2.453 37 S HA -0.019 4.451 4.470 0.000 0.000 0.231 37 S C 1.233 175.898 174.600 0.107 0.000 1.005 37 S CA 0.622 58.840 58.200 0.031 0.000 0.949 37 S CB -0.311 62.935 63.200 0.076 0.000 0.774 37 S HN 0.767 nan 8.310 nan 0.000 0.510 38 S N 1.150 116.912 115.700 0.104 0.000 2.600 38 S HA 0.549 5.019 4.470 0.000 0.000 0.265 38 S C 0.855 175.505 174.600 0.083 0.000 1.325 38 S CA -0.607 57.656 58.200 0.105 0.000 1.002 38 S CB 0.540 63.781 63.200 0.068 0.000 0.921 38 S HN 0.337 nan 8.310 nan 0.000 0.554 39 G N -0.039 108.815 108.800 0.090 0.000 2.525 39 G HA2 0.500 4.460 3.960 0.000 0.000 0.276 39 G HA3 0.500 4.460 3.960 0.000 0.000 0.276 39 G C 0.240 175.175 174.900 0.057 0.000 1.388 39 G CA -0.570 44.576 45.100 0.077 0.000 1.050 39 G HN 1.214 nan 8.290 nan 0.000 0.520 40 A N -0.574 122.277 122.820 0.052 0.000 2.561 40 A HA 0.420 4.740 4.320 0.000 0.000 0.234 40 A C 1.013 178.623 177.584 0.043 0.000 1.055 40 A CA 0.341 52.403 52.037 0.041 0.000 0.756 40 A CB -0.190 18.832 19.000 0.036 0.000 0.986 40 A HN 0.664 nan 8.150 nan 0.000 0.505 41 S N 0.933 116.654 115.700 0.035 0.000 2.593 41 S HA 0.257 4.727 4.470 0.000 0.000 0.269 41 S C 0.754 175.375 174.600 0.035 0.000 1.334 41 S CA -0.467 57.753 58.200 0.034 0.000 1.015 41 S CB 0.395 63.610 63.200 0.026 0.000 0.912 41 S HN 0.664 nan 8.310 nan 0.000 0.541 42 R N 1.013 121.536 120.500 0.039 0.000 2.641 42 R HA 0.314 4.654 4.340 0.000 0.000 0.269 42 R C -0.117 176.198 176.300 0.025 0.000 1.074 42 R CA -0.165 55.957 56.100 0.037 0.000 1.133 42 R CB 0.225 30.553 30.300 0.046 0.000 1.029 42 R HN 0.495 nan 8.270 nan 0.000 0.488 43 L N 0.860 122.094 121.223 0.018 0.000 2.472 43 L HA 0.273 4.613 4.340 0.000 0.000 0.256 43 L C 0.406 177.283 176.870 0.011 0.000 1.111 43 L CA -0.638 54.209 54.840 0.013 0.000 0.800 43 L CB 0.473 42.537 42.059 0.008 0.000 1.286 43 L HN 0.741 nan 8.230 nan 0.000 0.479 44 D N 0.000 120.405 120.400 0.009 0.000 0.000 44 D HA 0.000 4.640 4.640 0.000 0.000 0.000 44 D CA 0.000 54.004 54.000 0.007 0.000 0.000 44 D CB 0.000 40.803 40.800 0.006 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000