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 1cfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.074 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 N N 1.140 119.911 118.700 0.118 0.000 2.514 2 N HA 0.379 5.119 4.740 0.001 0.000 0.277 2 N C -0.159 175.397 175.510 0.077 0.000 1.126 2 N CA -0.415 52.681 53.050 0.078 0.000 0.978 2 N CB 1.069 39.594 38.487 0.063 0.000 1.106 2 N HN 0.772 nan 8.380 nan 0.000 0.461 3 E N 1.343 121.572 120.200 0.048 0.000 2.465 3 E HA -0.017 4.334 4.350 0.001 0.000 0.260 3 E C 0.902 177.526 176.600 0.040 0.000 0.980 3 E CA 0.641 57.065 56.400 0.040 0.000 0.927 3 E CB 0.091 29.807 29.700 0.025 0.000 0.934 3 E HN 0.818 nan 8.360 nan 0.000 0.459 4 G N 4.149 112.974 108.800 0.042 0.000 2.268 4 G HA2 -0.238 3.722 3.960 0.001 0.000 0.240 4 G HA3 -0.238 3.722 3.960 0.001 0.000 0.240 4 G C -0.056 174.866 174.900 0.037 0.000 1.010 4 G CA 0.140 45.259 45.100 0.032 0.000 0.618 4 G HN 0.669 nan 8.290 nan 0.000 0.516 5 D N 0.379 120.817 120.400 0.063 0.000 2.400 5 D HA 0.448 5.088 4.640 0.001 0.000 0.238 5 D C 0.430 176.768 176.300 0.064 0.000 1.157 5 D CA 0.343 54.372 54.000 0.049 0.000 0.889 5 D CB 1.666 42.557 40.800 0.151 0.000 1.199 5 D HN 0.245 nan 8.370 nan 0.000 0.436 6 V N 2.324 122.206 119.914 -0.054 0.000 2.495 6 V HA 0.303 4.424 4.120 0.001 0.000 0.298 6 V C -0.854 175.144 176.094 -0.159 0.000 1.031 6 V CA -0.672 61.618 62.300 -0.016 0.000 0.871 6 V CB 1.101 32.905 31.823 -0.031 0.000 0.988 6 V HN 0.378 nan 8.190 nan 0.000 0.432 7 Y N 3.083 123.383 120.300 -0.000 0.000 2.446 7 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 7 Y C 0.102 176.002 175.900 -0.000 0.000 0.984 7 Y CA -0.675 57.425 58.100 -0.000 0.000 1.058 7 Y CB 2.096 40.556 38.460 -0.000 0.000 1.220 7 Y HN 0.484 nan 8.280 nan 0.000 0.455 8 K N 1.969 122.444 120.400 0.125 0.000 2.371 8 K HA 0.564 4.885 4.320 0.001 0.000 0.251 8 K C -1.501 175.146 176.600 0.078 0.000 0.934 8 K CA -0.691 55.640 56.287 0.074 0.000 0.798 8 K CB 1.555 34.071 32.500 0.025 0.000 1.204 8 K HN 0.806 nan 8.250 nan 0.000 0.427 9 C N 4.797 124.131 119.300 0.056 0.000 2.373 9 C HA 0.248 4.708 4.460 0.001 0.000 0.354 9 C C 1.314 176.321 174.990 0.029 0.000 1.249 9 C CA -0.416 58.627 59.018 0.042 0.000 1.784 9 C CB -0.330 27.429 27.740 0.032 0.000 2.408 9 C HN 0.918 nan 8.230 nan 0.000 0.542 10 E N 3.312 123.528 120.200 0.027 0.000 2.268 10 E HA -0.102 4.248 4.350 0.001 0.000 0.195 10 E C 1.654 178.263 176.600 0.014 0.000 0.995 10 E CA 1.226 57.637 56.400 0.018 0.000 0.836 10 E CB 0.091 29.800 29.700 0.016 0.000 0.763 10 E HN 0.821 nan 8.360 nan 0.000 0.491 11 L N -0.244 120.988 121.223 0.015 0.000 2.221 11 L HA -0.006 4.335 4.340 0.001 0.000 0.202 11 L C 2.575 179.451 176.870 0.010 0.000 1.074 11 L CA 0.990 55.837 54.840 0.011 0.000 0.795 11 L CB -0.170 41.895 42.059 0.010 0.000 0.960 11 L HN 0.202 nan 8.230 nan 0.000 0.458 12 C N -2.224 117.083 119.300 0.012 0.000 3.070 12 C HA 0.600 5.061 4.460 0.001 0.000 0.280 12 C C 1.686 176.683 174.990 0.011 0.000 1.264 12 C CA -0.089 58.935 59.018 0.010 0.000 1.690 12 C CB -0.083 27.663 27.740 0.010 0.000 2.049 12 C HN 0.701 nan 8.230 nan 0.000 0.636 13 G N 0.736 109.544 108.800 0.013 0.000 2.176 13 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 13 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 13 G C 0.004 174.914 174.900 0.017 0.000 0.979 13 G CA 0.511 45.619 45.100 0.013 0.000 0.641 13 G HN 0.872 nan 8.290 nan 0.000 0.530 14 Q N 0.364 120.175 119.800 0.019 0.000 2.300 14 Q HA 0.460 4.801 4.340 0.001 0.000 0.280 14 Q C -0.183 175.836 176.000 0.032 0.000 1.033 14 Q CA 0.139 55.956 55.803 0.022 0.000 0.903 14 Q CB 0.748 29.498 28.738 0.020 0.000 1.195 14 Q HN 0.322 nan 8.270 nan 0.000 0.386 15 V N 5.457 125.390 119.914 0.032 0.000 2.540 15 V HA 0.563 4.683 4.120 0.001 0.000 0.302 15 V C -0.475 175.647 176.094 0.047 0.000 1.035 15 V CA -0.682 61.642 62.300 0.041 0.000 0.873 15 V CB 1.528 33.367 31.823 0.027 0.000 0.992 15 V HN 0.672 nan 8.190 nan 0.000 0.428 16 V N 1.724 121.681 119.914 0.072 0.000 2.962 16 V HA 0.751 4.871 4.120 0.001 0.000 0.313 16 V C -0.764 175.386 176.094 0.092 0.000 1.099 16 V CA -0.949 61.391 62.300 0.067 0.000 0.971 16 V CB 2.066 33.923 31.823 0.057 0.000 1.028 16 V HN 0.858 nan 8.190 nan 0.000 0.430 17 K N 2.153 122.595 120.400 0.069 0.000 2.221 17 K HA 0.706 5.026 4.320 0.001 0.000 0.258 17 K C -1.299 175.343 176.600 0.070 0.000 0.944 17 K CA -0.704 55.628 56.287 0.075 0.000 0.823 17 K CB 2.223 34.750 32.500 0.045 0.000 1.113 17 K HN 0.727 nan 8.250 nan 0.000 0.431 18 V N 6.673 126.642 119.914 0.092 0.000 2.427 18 V HA 0.065 4.185 4.120 0.001 0.000 0.268 18 V C 1.210 177.328 176.094 0.041 0.000 1.046 18 V CA -0.006 62.332 62.300 0.064 0.000 0.970 18 V CB 0.836 32.714 31.823 0.092 0.000 1.001 18 V HN 0.835 nan 8.190 nan 0.000 0.476 19 L N 3.043 124.281 121.223 0.024 0.000 2.354 19 L HA 0.309 4.650 4.340 0.001 0.000 0.212 19 L C 0.825 177.703 176.870 0.014 0.000 1.091 19 L CA 0.587 55.438 54.840 0.018 0.000 0.828 19 L CB 0.339 42.406 42.059 0.012 0.000 0.973 19 L HN 0.650 nan 8.230 nan 0.000 0.461 20 E N 0.728 120.934 120.200 0.010 0.000 2.281 20 E HA 0.110 4.460 4.350 0.001 0.000 0.266 20 E C -0.724 175.878 176.600 0.003 0.000 0.893 20 E CA -0.490 55.914 56.400 0.006 0.000 0.798 20 E CB 1.234 30.935 29.700 0.001 0.000 1.245 20 E HN 0.135 nan 8.360 nan 0.000 0.410 21 E N 2.904 123.108 120.200 0.007 0.000 2.384 21 E HA 0.457 4.808 4.350 0.001 0.000 0.266 21 E C -0.313 176.284 176.600 -0.005 0.000 1.012 21 E CA -0.322 56.081 56.400 0.005 0.000 0.901 21 E CB 0.976 30.685 29.700 0.014 0.000 0.967 21 E HN 0.458 nan 8.360 nan 0.000 0.435 22 G N 1.089 109.880 108.800 -0.016 0.000 2.660 22 G HA2 0.476 4.437 3.960 0.001 0.000 0.294 22 G HA3 0.476 4.437 3.960 0.001 0.000 0.294 22 G C 0.138 175.022 174.900 -0.025 0.000 1.369 22 G CA -0.587 44.501 45.100 -0.021 0.000 0.912 22 G HN 0.532 nan 8.290 nan 0.000 0.479 23 G N -0.627 108.160 108.800 -0.021 0.000 3.141 23 G HA2 0.438 4.398 3.960 0.001 0.000 0.218 23 G HA3 0.438 4.398 3.960 0.001 0.000 0.218 23 G C 0.854 175.734 174.900 -0.034 0.000 1.170 23 G CA 0.566 45.653 45.100 -0.022 0.000 0.769 23 G HN 0.908 nan 8.290 nan 0.000 0.546 24 G N -0.204 108.569 108.800 -0.045 0.000 2.569 24 G HA2 0.402 4.362 3.960 0.001 0.000 0.249 24 G HA3 0.402 4.362 3.960 0.001 0.000 0.249 24 G C -0.230 174.621 174.900 -0.082 0.000 1.216 24 G CA -0.140 44.928 45.100 -0.052 0.000 0.845 24 G HN 0.063 nan 8.290 nan 0.000 0.568 25 T N 1.608 116.118 114.554 -0.075 0.000 2.749 25 T HA 0.304 4.654 4.350 0.001 0.000 0.295 25 T C 0.579 175.207 174.700 -0.119 0.000 0.936 25 T CA -0.087 61.955 62.100 -0.096 0.000 1.060 25 T CB 0.634 69.471 68.868 -0.051 0.000 0.904 25 T HN 0.242 nan 8.240 nan 0.000 0.500 26 L N 3.933 125.035 121.223 -0.202 0.000 2.367 26 L HA 0.441 4.782 4.340 0.001 0.000 0.275 26 L C -0.161 176.650 176.870 -0.097 0.000 1.129 26 L CA -0.485 54.247 54.840 -0.181 0.000 0.839 26 L CB 0.532 42.407 42.059 -0.308 0.000 1.133 26 L HN 0.319 nan 8.230 nan 0.000 0.453 27 V N 2.625 122.504 119.914 -0.059 0.000 2.656 27 V HA 0.486 4.607 4.120 0.001 0.000 0.307 27 V C -0.624 175.461 176.094 -0.015 0.000 1.051 27 V CA -0.593 61.691 62.300 -0.027 0.000 0.893 27 V CB 2.098 33.908 31.823 -0.022 0.000 0.999 27 V HN 0.908 nan 8.190 nan 0.000 0.426 28 C N 4.019 123.318 119.300 -0.001 0.000 2.782 28 C HA 0.588 5.048 4.460 0.001 0.000 0.328 28 C C 0.708 175.702 174.990 0.007 0.000 1.145 28 C CA -0.310 58.710 59.018 0.003 0.000 1.358 28 C CB 0.165 27.912 27.740 0.011 0.000 1.841 28 C HN 1.207 nan 8.230 nan 0.000 0.477 29 C N 4.000 123.302 119.300 0.004 0.000 4.454 29 C HA -0.050 4.411 4.460 0.001 0.000 0.298 29 C C 1.583 176.575 174.990 0.004 0.000 1.384 29 C CA 1.720 60.741 59.018 0.005 0.000 2.002 29 C CB -2.381 25.363 27.740 0.008 0.000 1.249 29 C HN 2.548 nan 8.230 nan 0.000 0.783 30 G N 0.554 109.355 108.800 0.002 0.000 2.233 30 G HA2 -0.253 3.708 3.960 0.001 0.000 0.270 30 G HA3 -0.253 3.708 3.960 0.001 0.000 0.270 30 G C -0.226 174.676 174.900 0.003 0.000 1.011 30 G CA 1.331 46.432 45.100 0.001 0.000 0.762 30 G HN 1.236 nan 8.290 nan 0.000 0.511 31 E N -0.202 120.001 120.200 0.006 0.000 2.367 31 E HA 0.463 4.813 4.350 0.001 0.000 0.273 31 E C -1.233 175.375 176.600 0.014 0.000 0.903 31 E CA -1.081 55.325 56.400 0.010 0.000 0.764 31 E CB 1.220 30.928 29.700 0.013 0.000 1.252 31 E HN -0.038 nan 8.360 nan 0.000 0.446 32 D N 2.984 123.395 120.400 0.017 0.000 2.458 32 D HA 0.103 4.744 4.640 0.001 0.000 0.243 32 D C 0.220 176.550 176.300 0.051 0.000 1.146 32 D CA 0.587 54.602 54.000 0.024 0.000 0.877 32 D CB 0.526 41.344 40.800 0.030 0.000 1.176 32 D HN 0.390 nan 8.370 nan 0.000 0.461 33 M N 0.908 120.546 119.600 0.063 0.000 2.245 33 M HA 0.096 4.577 4.480 0.001 0.000 0.330 33 M C -0.140 176.307 176.300 0.245 0.000 1.098 33 M CA -0.106 55.277 55.300 0.139 0.000 1.172 33 M CB 0.683 33.369 32.600 0.144 0.000 1.467 33 M HN -0.001 nan 8.290 nan 0.000 0.454 34 V N 2.557 122.591 119.914 0.200 0.000 2.398 34 V HA 0.234 4.354 4.120 0.001 0.000 0.286 34 V C 0.080 176.135 176.094 -0.065 0.000 1.026 34 V CA -0.867 61.496 62.300 0.104 0.000 0.868 34 V CB 1.424 33.267 31.823 0.033 0.000 0.982 34 V HN 0.709 nan 8.190 nan 0.000 0.443 35 K N 4.208 124.432 120.400 -0.295 0.000 2.401 35 K HA 0.166 4.487 4.320 0.001 0.000 0.278 35 K C 0.109 176.488 176.600 -0.367 0.000 1.018 35 K CA -0.249 55.567 56.287 -0.785 0.000 0.981 35 K CB 0.534 32.635 32.500 -0.665 0.000 0.933 35 K HN 0.585 nan 8.250 nan 0.000 0.477 36 Q N 0.000 119.598 119.800 -0.336 0.000 2.315 36 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 36 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 36 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481