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 1d5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE FADSEADENE QVSAV 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 A N 0.863 123.821 122.820 0.231 0.000 2.274 2 A HA 0.093 4.473 4.320 0.099 0.000 0.297 2 A C -0.568 177.061 177.584 0.076 0.000 1.191 2 A CA -0.327 51.780 52.037 0.117 0.000 0.889 2 A CB 0.745 19.797 19.000 0.086 0.000 1.294 2 A HN -0.097 8.222 8.150 0.281 0.000 0.506 3 D N -3.460 116.970 120.400 0.049 0.000 2.800 3 D HA -0.317 4.339 4.640 0.027 0.000 0.232 3 D C -0.787 175.529 176.300 0.025 0.000 1.137 3 D CA 1.322 55.342 54.000 0.033 0.000 0.718 3 D CB -1.533 39.286 40.800 0.032 0.000 1.084 3 D HN 0.306 8.703 8.370 0.045 0.000 0.432 4 S N -1.872 113.843 115.700 0.025 0.000 4.948 4 S HA 0.018 4.495 4.470 0.011 0.000 0.154 4 S C 0.231 174.839 174.600 0.013 0.000 1.026 4 S CA 0.089 58.299 58.200 0.016 0.000 1.308 4 S CB 0.969 64.176 63.200 0.012 0.000 1.915 4 S HN -0.348 7.980 8.310 0.030 0.000 0.680 5 E N 2.335 122.544 120.200 0.016 0.000 2.110 5 E HA 0.024 4.379 4.350 0.009 0.000 0.194 5 E C -1.144 175.465 176.600 0.014 0.000 0.944 5 E CA -0.038 56.370 56.400 0.013 0.000 0.899 5 E CB 0.922 30.629 29.700 0.011 0.000 0.907 5 E HN 0.363 8.737 8.360 0.023 0.000 0.473 6 A N -0.494 122.338 122.820 0.019 0.000 2.520 6 A HA 0.276 4.605 4.320 0.015 0.000 0.298 6 A C -1.604 175.993 177.584 0.021 0.000 1.051 6 A CA -0.400 51.647 52.037 0.018 0.000 0.690 6 A CB 1.851 20.860 19.000 0.015 0.000 1.281 6 A HN -0.011 8.154 8.150 0.025 0.000 0.402 7 D N 0.406 120.816 120.400 0.017 0.000 2.621 7 D HA 0.204 4.855 4.640 0.020 0.000 0.255 7 D C -0.538 175.769 176.300 0.012 0.000 1.122 7 D CA -0.942 53.068 54.000 0.016 0.000 1.096 7 D CB 1.857 42.666 40.800 0.014 0.000 1.282 7 D HN 0.223 8.601 8.370 0.014 0.000 0.619 8 E N 1.054 121.260 120.200 0.010 0.000 2.046 8 E HA 0.124 4.479 4.350 0.008 0.000 0.279 8 E C -0.812 175.792 176.600 0.005 0.000 0.989 8 E CA -0.141 56.263 56.400 0.007 0.000 0.798 8 E CB -0.261 29.442 29.700 0.005 0.000 1.086 8 E HN 0.242 8.607 8.360 0.009 0.000 0.399 9 N N 3.063 121.766 118.700 0.005 0.000 2.361 9 N HA 0.011 4.753 4.740 0.003 0.000 0.253 9 N C -0.797 174.715 175.510 0.004 0.000 1.413 9 N CA 0.279 53.331 53.050 0.004 0.000 0.821 9 N CB 0.900 39.389 38.487 0.005 0.000 1.380 9 N HN 0.447 8.830 8.380 0.006 0.000 0.493 10 E N 0.882 121.084 120.200 0.004 0.000 2.916 10 E HA 0.277 4.629 4.350 0.003 0.000 0.217 10 E C -1.187 175.415 176.600 0.003 0.000 1.100 10 E CA 0.038 56.440 56.400 0.003 0.000 0.891 10 E CB -0.282 29.420 29.700 0.004 0.000 1.311 10 E HN 0.290 8.653 8.360 0.004 0.000 0.421 11 Q N 1.972 121.773 119.800 0.002 0.000 3.061 11 Q HA 0.235 4.576 4.340 0.002 0.000 0.217 11 Q C -0.898 175.103 176.000 0.001 0.000 1.149 11 Q CA -0.577 55.227 55.803 0.002 0.000 0.397 11 Q CB 1.512 30.251 28.738 0.001 0.000 5.498 11 Q HN 0.071 8.343 8.270 0.002 0.000 0.291 12 V N 1.664 121.578 119.914 0.001 0.000 2.823 12 V HA 0.247 4.367 4.120 0.001 0.000 0.312 12 V C -1.048 175.046 176.094 0.001 0.000 1.072 12 V CA -0.353 61.947 62.300 0.001 0.000 0.937 12 V CB 1.303 33.126 31.823 0.001 0.000 1.013 12 V HN 0.090 8.281 8.190 0.001 0.000 0.430 13 S N 5.515 121.215 115.700 0.001 0.000 2.634 13 S HA 0.440 4.911 4.470 0.001 0.000 0.296 13 S C -1.385 173.215 174.600 0.001 0.000 1.104 13 S CA -0.315 57.886 58.200 0.001 0.000 0.920 13 S CB 2.112 65.313 63.200 0.001 0.000 1.111 13 S HN 0.139 8.450 8.310 0.001 0.000 0.493 14 A N 0.475 123.296 122.820 0.000 0.000 2.587 14 A HA 0.799 5.119 4.320 0.000 0.000 0.293 14 A C -2.116 175.468 177.584 0.000 0.000 1.087 14 A CA -0.526 51.511 52.037 0.000 0.000 0.692 14 A CB 2.105 21.105 19.000 0.000 0.000 1.291 14 A HN 0.505 8.655 8.150 0.000 0.000 0.407 15 V N 0.000 119.914 119.914 0.000 0.000 2.409 15 V HA 0.000 4.120 4.120 0.000 0.000 0.244 15 V CA 0.000 62.300 62.300 0.000 0.000 1.235 15 V CB 0.000 31.823 31.823 0.000 0.000 1.184 15 V HN 0.000 8.190 8.190 0.000 0.000 0.556