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 1vpp_1_X DATA FIRST_RESID 1 DATA SEQUENCE RGWVEIcAAD DYGRcLTEAQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.339 176.300 0.064 0.000 0.893 1 R CA 0.000 56.131 56.100 0.051 0.000 0.921 1 R CB 0.000 30.322 30.300 0.037 0.000 0.687 2 G N 1.371 110.226 108.800 0.092 0.000 2.650 2 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.686 2 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.686 2 G C -1.829 173.194 174.900 0.205 0.000 1.205 2 G CA -0.396 44.774 45.100 0.117 0.000 0.781 2 G HN 0.554 nan 8.290 nan 0.000 0.648 3 W N 2.173 123.472 121.300 -0.000 0.000 2.781 3 W HA 0.592 5.253 4.660 0.001 0.000 0.333 3 W C -1.344 175.175 176.519 -0.000 0.000 1.047 3 W CA -0.986 56.359 57.345 -0.000 0.000 1.236 3 W CB 2.071 31.531 29.460 -0.001 0.000 1.394 3 W HN 0.727 nan 8.180 nan 0.000 0.466 4 V N 5.465 125.055 119.914 -0.540 0.000 2.325 4 V HA 0.022 4.137 4.120 -0.008 0.000 0.280 4 V C 0.199 175.835 176.094 -0.763 0.000 1.016 4 V CA -0.561 61.471 62.300 -0.447 0.000 0.818 4 V CB 1.083 32.748 31.823 -0.263 0.000 1.019 4 V HN 0.592 nan 8.190 nan 0.000 0.434 5 E N 3.724 123.611 120.200 -0.522 0.000 2.502 5 E HA 0.046 4.391 4.350 -0.008 0.000 0.261 5 E C 0.310 176.773 176.600 -0.230 0.000 0.974 5 E CA 0.864 57.095 56.400 -0.282 0.000 0.936 5 E CB 0.622 30.378 29.700 0.094 0.000 0.926 5 E HN 0.589 nan 8.360 nan 0.000 0.459 6 I N 2.297 122.757 120.570 -0.183 0.000 3.366 6 I HA 0.170 4.336 4.170 -0.008 0.000 0.267 6 I C 0.252 176.355 176.117 -0.024 0.000 1.149 6 I CA 0.400 61.635 61.300 -0.108 0.000 1.436 6 I CB 0.461 38.388 38.000 -0.121 0.000 1.379 6 I HN 0.720 nan 8.210 nan 0.000 0.460 7 c N -0.125 118.486 118.600 0.019 0.000 3.303 7 c HA 0.791 5.357 4.570 -0.008 0.000 0.340 7 c C -0.185 173.955 174.090 0.082 0.000 1.274 7 c CA -1.384 54.973 56.329 0.046 0.000 1.234 7 c CB 0.527 43.053 42.510 0.028 0.000 1.532 7 c HN 0.330 nan 8.230 nan 0.000 0.483 8 A N 1.220 124.082 122.820 0.069 0.000 2.462 8 A HA 0.726 5.041 4.320 -0.008 0.000 0.243 8 A C 0.429 178.045 177.584 0.054 0.000 1.076 8 A CA 0.623 52.699 52.037 0.065 0.000 0.773 8 A CB -0.085 18.942 19.000 0.045 0.000 1.010 8 A HN 2.593 nan 8.150 nan 0.000 0.493 9 A N 2.050 124.901 122.820 0.050 0.000 2.485 9 A HA 0.720 5.036 4.320 -0.008 0.000 0.292 9 A C -0.396 177.200 177.584 0.019 0.000 1.147 9 A CA -0.283 51.780 52.037 0.042 0.000 0.750 9 A CB 0.845 19.878 19.000 0.055 0.000 1.331 9 A HN 0.968 nan 8.150 nan 0.000 0.419 10 D N -0.583 119.830 120.400 0.022 0.000 2.447 10 D HA 0.221 4.856 4.640 -0.008 0.000 0.265 10 D C -0.079 176.149 176.300 -0.120 0.000 1.250 10 D CA -0.253 53.731 54.000 -0.026 0.000 1.046 10 D CB 0.215 41.039 40.800 0.041 0.000 1.095 10 D HN 0.282 nan 8.370 nan 0.000 0.555 11 D N -1.672 118.534 120.400 -0.323 0.000 2.351 11 D HA -0.116 4.520 4.640 -0.008 0.000 0.216 11 D C 0.790 176.785 176.300 -0.508 0.000 0.968 11 D CA 0.931 54.656 54.000 -0.458 0.000 0.899 11 D CB -0.186 40.227 40.800 -0.646 0.000 0.907 11 D HN 0.409 nan 8.370 nan 0.000 0.514 12 Y N -0.856 119.454 120.300 0.017 0.000 2.457 12 Y HA 0.329 4.873 4.550 -0.009 0.000 0.263 12 Y C 1.909 177.821 175.900 0.019 0.000 1.164 12 Y CA 0.051 58.160 58.100 0.016 0.000 1.274 12 Y CB 0.257 38.725 38.460 0.012 0.000 1.097 12 Y HN -0.043 nan 8.280 nan 0.000 0.523 13 G N 0.927 109.782 108.800 0.091 0.000 2.136 13 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.242 13 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.242 13 G C 0.137 175.087 174.900 0.084 0.000 0.989 13 G CA -0.362 44.785 45.100 0.078 0.000 0.682 13 G HN 0.341 nan 8.290 nan 0.000 0.522 14 R N -0.667 119.897 120.500 0.107 0.000 2.428 14 R HA 0.544 4.880 4.340 -0.008 0.000 0.294 14 R C 0.624 176.964 176.300 0.066 0.000 1.000 14 R CA -0.501 55.650 56.100 0.085 0.000 0.960 14 R CB 1.058 31.420 30.300 0.102 0.000 1.076 14 R HN 0.211 nan 8.270 nan 0.000 0.475 15 c N 3.359 121.988 118.600 0.048 0.000 2.657 15 c HA 0.108 4.673 4.570 -0.008 0.000 0.420 15 c C 1.052 175.167 174.090 0.041 0.000 1.323 15 c CA -0.411 55.942 56.329 0.040 0.000 1.894 15 c CB -0.567 41.960 42.510 0.028 0.000 2.681 15 c HN 0.610 nan 8.230 nan 0.000 0.613 16 L N 3.061 124.307 121.223 0.038 0.000 2.452 16 L HA 0.328 4.663 4.340 -0.008 0.000 0.267 16 L C 1.020 177.907 176.870 0.028 0.000 1.188 16 L CA 0.250 55.110 54.840 0.034 0.000 0.821 16 L CB 0.511 42.588 42.059 0.029 0.000 1.102 16 L HN 0.827 nan 8.230 nan 0.000 0.470 17 T N -1.870 112.699 114.554 0.025 0.000 2.943 17 T HA 0.361 4.706 4.350 -0.008 0.000 0.284 17 T C -0.135 174.576 174.700 0.017 0.000 1.015 17 T CA -1.114 60.998 62.100 0.020 0.000 1.042 17 T CB 1.685 70.564 68.868 0.018 0.000 1.055 17 T HN 0.327 nan 8.240 nan 0.000 0.500 18 E N 0.501 120.710 120.200 0.015 0.000 2.383 18 E HA 0.352 4.698 4.350 -0.008 0.000 0.264 18 E C 1.168 177.775 176.600 0.012 0.000 1.050 18 E CA -0.101 56.306 56.400 0.013 0.000 0.896 18 E CB 1.126 30.832 29.700 0.011 0.000 0.982 18 E HN 0.834 nan 8.360 nan 0.000 0.424 19 A N 3.645 126.472 122.820 0.011 0.000 1.929 19 A HA -0.126 4.190 4.320 -0.008 0.000 0.216 19 A C 0.965 178.554 177.584 0.008 0.000 1.176 19 A CA 1.166 53.209 52.037 0.010 0.000 0.628 19 A CB 0.087 19.093 19.000 0.009 0.000 0.816 19 A HN 0.586 nan 8.150 nan 0.000 0.444 20 Q N 0.000 119.805 119.800 0.008 0.000 0.000 20 Q HA 0.000 4.335 4.340 -0.008 0.000 0.000 20 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 20 Q CB 0.000 28.742 28.738 0.006 0.000 0.000 20 Q HN 0.000 nan 8.270 nan 0.000 0.000