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_Y DATA FIRST_RESID 1 DATA SEQUENCE RGWVEIcAAD DYGRcLTE 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 0.000 176.362 176.300 0.104 0.000 0.893 1 R CA 0.000 56.144 56.100 0.073 0.000 0.921 1 R CB 0.000 30.328 30.300 0.048 0.000 0.687 2 G N 0.498 109.359 108.800 0.102 0.000 2.341 2 G HA2 -0.304 3.656 3.960 0.001 0.000 0.292 2 G HA3 -0.304 3.656 3.960 0.001 0.000 0.292 2 G C -0.497 174.489 174.900 0.142 0.000 1.021 2 G CA 0.790 45.948 45.100 0.097 0.000 0.905 2 G HN 0.676 nan 8.290 nan 0.000 0.508 3 W N 0.502 121.802 121.300 0.001 0.000 2.345 3 W HA 0.535 5.195 4.660 0.001 0.000 0.308 3 W C -0.107 176.413 176.519 0.001 0.000 1.273 3 W CA -0.785 56.561 57.345 0.001 0.000 1.243 3 W CB 0.915 30.375 29.460 0.001 0.000 1.260 3 W HN 0.167 nan 8.180 nan 0.000 0.509 4 V N 7.613 127.243 119.914 -0.473 0.000 2.350 4 V HA 0.064 4.185 4.120 0.001 0.000 0.276 4 V C 0.481 176.020 176.094 -0.926 0.000 1.028 4 V CA -0.950 61.065 62.300 -0.474 0.000 0.860 4 V CB 0.978 32.631 31.823 -0.284 0.000 0.990 4 V HN 0.467 nan 8.190 nan 0.000 0.453 5 E N 3.932 123.668 120.200 -0.773 0.000 2.414 5 E HA 0.039 4.390 4.350 0.001 0.000 0.263 5 E C -0.010 176.355 176.600 -0.391 0.000 1.000 5 E CA 0.099 56.072 56.400 -0.712 0.000 0.914 5 E CB 0.995 30.623 29.700 -0.120 0.000 0.948 5 E HN 0.477 nan 8.360 nan 0.000 0.444 6 I N 2.742 123.130 120.570 -0.302 0.000 3.136 6 I HA 0.030 4.201 4.170 0.001 0.000 0.262 6 I C 1.015 177.094 176.117 -0.063 0.000 1.132 6 I CA 0.546 61.752 61.300 -0.157 0.000 1.450 6 I CB -0.707 37.210 38.000 -0.138 0.000 1.315 6 I HN 0.623 nan 8.210 nan 0.000 0.460 7 c N -0.099 118.492 118.600 -0.016 0.000 3.303 7 c HA 0.801 5.372 4.570 0.001 0.000 0.340 7 c C -0.012 174.117 174.090 0.066 0.000 1.274 7 c CA -1.299 55.044 56.329 0.024 0.000 1.234 7 c CB 0.762 43.281 42.510 0.015 0.000 1.532 7 c HN 0.414 nan 8.230 nan 0.000 0.483 8 A N 1.177 124.034 122.820 0.061 0.000 2.440 8 A HA 0.751 5.072 4.320 0.001 0.000 0.251 8 A C 0.403 178.022 177.584 0.057 0.000 1.089 8 A CA 0.603 52.680 52.037 0.067 0.000 0.779 8 A CB -0.039 18.991 19.000 0.050 0.000 1.022 8 A HN 2.560 nan 8.150 nan 0.000 0.492 9 A N 2.159 125.016 122.820 0.061 0.000 2.479 9 A HA 0.742 5.063 4.320 0.001 0.000 0.296 9 A C -0.401 177.209 177.584 0.043 0.000 1.121 9 A CA -0.307 51.764 52.037 0.058 0.000 0.743 9 A CB 0.916 19.959 19.000 0.072 0.000 1.323 9 A HN 0.947 nan 8.150 nan 0.000 0.415 10 D N -0.689 119.742 120.400 0.052 0.000 2.511 10 D HA 0.261 4.902 4.640 0.001 0.000 0.276 10 D C -0.110 176.176 176.300 -0.024 0.000 1.220 10 D CA -0.291 53.727 54.000 0.030 0.000 1.077 10 D CB 0.133 40.984 40.800 0.085 0.000 1.126 10 D HN 0.264 nan 8.370 nan 0.000 0.583 11 D N -1.688 118.626 120.400 -0.143 0.000 2.263 11 D HA -0.124 4.517 4.640 0.001 0.000 0.208 11 D C 0.934 177.025 176.300 -0.349 0.000 0.971 11 D CA 1.022 54.846 54.000 -0.292 0.000 0.867 11 D CB -0.240 40.284 40.800 -0.460 0.000 0.929 11 D HN 0.390 nan 8.370 nan 0.000 0.492 12 Y N -0.714 119.597 120.300 0.017 0.000 2.466 12 Y HA 0.305 4.856 4.550 0.001 0.000 0.272 12 Y C 1.891 177.804 175.900 0.022 0.000 1.169 12 Y CA 0.247 58.357 58.100 0.017 0.000 1.285 12 Y CB 0.362 38.830 38.460 0.013 0.000 1.078 12 Y HN -0.014 nan 8.280 nan 0.000 0.523 13 G N 0.728 109.603 108.800 0.125 0.000 2.141 13 G HA2 -0.277 3.683 3.960 0.001 0.000 0.242 13 G HA3 -0.277 3.683 3.960 0.001 0.000 0.242 13 G C 0.197 175.156 174.900 0.098 0.000 0.982 13 G CA -0.392 44.768 45.100 0.101 0.000 0.662 13 G HN 0.330 nan 8.290 nan 0.000 0.527 14 R N -0.579 119.991 120.500 0.117 0.000 2.404 14 R HA 0.535 4.875 4.340 0.001 0.000 0.291 14 R C 0.678 177.018 176.300 0.067 0.000 1.025 14 R CA -0.377 55.774 56.100 0.085 0.000 0.991 14 R CB 0.915 31.268 30.300 0.089 0.000 1.053 14 R HN 0.220 nan 8.270 nan 0.000 0.479 15 c N 3.079 121.707 118.600 0.046 0.000 2.657 15 c HA 0.017 4.588 4.570 0.001 0.000 0.420 15 c C 2.484 176.598 174.090 0.040 0.000 1.323 15 c CA -0.373 55.980 56.329 0.039 0.000 1.894 15 c CB -0.428 42.097 42.510 0.024 0.000 2.681 15 c HN 0.846 nan 8.230 nan 0.000 0.613 16 L N 2.392 123.638 121.223 0.039 0.000 2.083 16 L HA -0.152 4.189 4.340 0.001 0.000 0.209 16 L C 2.773 179.660 176.870 0.028 0.000 1.083 16 L CA 1.988 56.849 54.840 0.036 0.000 0.752 16 L CB -0.901 41.177 42.059 0.032 0.000 0.899 16 L HN 1.004 nan 8.230 nan 0.000 0.433 17 T N -2.957 111.610 114.554 0.023 0.000 2.803 17 T HA -0.225 4.126 4.350 0.001 0.000 0.269 17 T C 0.956 175.666 174.700 0.016 0.000 1.052 17 T CA 0.565 62.675 62.100 0.017 0.000 1.136 17 T CB -0.292 68.584 68.868 0.013 0.000 0.864 17 T HN 0.376 nan 8.240 nan 0.000 0.467 18 E N 0.000 120.211 120.200 0.019 0.000 0.000 18 E HA 0.000 4.351 4.350 0.001 0.000 0.000 18 E CA 0.000 56.410 56.400 0.016 0.000 0.000 18 E CB 0.000 29.712 29.700 0.020 0.000 0.000 18 E HN 0.000 nan 8.360 nan 0.000 0.000