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 3g7a_1_B DATA FIRST_RESID 2 DATA SEQUENCE TWEAWDRAIA EYAXRIEXLI XAAQXQQXKN EXALXEL 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 2 T HA 0.000 4.391 4.350 0.069 0.000 0.228 2 T C 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.124 62.100 0.040 0.000 1.349 2 T CB 0.000 68.926 68.868 0.097 0.000 0.612 3 W N 0.297 121.632 121.300 0.058 0.000 2.640 3 W HA 0.003 4.724 4.660 0.102 0.000 0.268 3 W C 0.679 177.334 176.519 0.227 0.000 1.263 3 W CA 1.658 59.064 57.345 0.103 0.000 1.344 3 W CB 0.721 30.185 29.460 0.007 0.000 1.093 3 W HN 0.494 8.904 8.180 0.383 0.000 0.603 4 E N -1.013 119.393 120.200 0.343 0.000 2.299 4 E HA -0.082 4.589 4.350 0.285 -0.150 0.193 4 E C 1.836 178.542 176.600 0.176 0.000 0.998 4 E CA 2.057 58.605 56.400 0.247 0.000 0.851 4 E CB -0.480 29.323 29.700 0.172 0.000 0.795 4 E HN 0.229 8.766 8.360 0.296 0.000 0.492 5 A N 0.280 123.190 122.820 0.149 0.000 1.933 5 A HA -0.216 4.151 4.320 0.077 0.000 0.218 5 A C 1.067 178.721 177.584 0.116 0.000 1.175 5 A CA 3.296 55.394 52.037 0.101 0.000 0.628 5 A CB -0.717 18.323 19.000 0.066 0.000 0.814 5 A HN -0.411 7.827 8.150 0.147 0.000 0.444 6 W N -1.440 119.819 121.300 -0.069 0.000 2.443 6 W HA -0.281 4.309 4.660 -0.116 0.000 0.296 6 W C 0.949 177.459 176.519 -0.016 0.000 1.202 6 W CA 3.586 60.865 57.345 -0.111 0.000 1.312 6 W CB 0.480 29.755 29.460 -0.308 0.000 1.120 6 W HN -0.595 7.666 8.180 0.284 0.088 0.536 7 D N -1.078 119.456 120.400 0.223 0.000 2.097 7 D HA -0.340 4.190 4.640 -0.184 0.000 0.195 7 D C 2.767 179.021 176.300 -0.077 0.000 0.989 7 D CA 3.799 57.822 54.000 0.039 0.000 0.827 7 D CB -0.805 40.136 40.800 0.235 0.000 0.966 7 D HN -0.226 8.397 8.370 0.421 0.000 0.456 8 R N -0.754 119.745 120.500 -0.001 0.000 2.081 8 R HA -0.263 4.068 4.340 -0.015 0.000 0.235 8 R C 2.170 178.438 176.300 -0.054 0.000 1.131 8 R CA 3.249 59.340 56.100 -0.015 0.000 0.960 8 R CB -0.115 30.196 30.300 0.018 0.000 0.856 8 R HN -0.503 7.801 8.270 0.057 0.000 0.436 9 A N -0.835 121.938 122.820 -0.079 0.000 2.014 9 A HA -0.083 4.225 4.320 -0.019 0.000 0.218 9 A C 2.085 179.585 177.584 -0.140 0.000 1.163 9 A CA 2.297 54.288 52.037 -0.076 0.000 0.652 9 A CB -0.449 18.513 19.000 -0.063 0.000 0.808 9 A HN -0.505 7.524 8.150 -0.068 0.080 0.449 10 I N -1.032 119.339 120.570 -0.332 0.000 2.193 10 I HA -0.527 3.461 4.170 -0.303 0.000 0.240 10 I C 1.308 177.332 176.117 -0.154 0.000 1.084 10 I CA 3.699 64.787 61.300 -0.354 0.000 1.365 10 I CB -0.041 37.557 38.000 -0.671 0.000 1.064 10 I HN 0.287 8.130 8.210 -0.440 0.103 0.410 11 A N -0.665 122.069 122.820 -0.144 0.000 1.917 11 A HA -0.392 3.884 4.320 -0.072 0.000 0.219 11 A C 1.497 179.059 177.584 -0.037 0.000 1.182 11 A CA 3.062 55.054 52.037 -0.074 0.000 0.633 11 A CB -0.846 18.120 19.000 -0.056 0.000 0.819 11 A HN -0.382 7.662 8.150 -0.177 0.000 0.448 12 E N -2.869 117.315 120.200 -0.027 0.000 2.077 12 E HA -0.307 4.017 4.350 -0.042 0.000 0.193 12 E C 2.081 178.657 176.600 -0.041 0.000 0.989 12 E CA 2.523 58.905 56.400 -0.030 0.000 0.800 12 E CB 0.139 29.827 29.700 -0.021 0.000 0.746 12 E HN -0.659 7.682 8.360 -0.032 0.000 0.452 13 Y N -0.703 119.544 120.300 -0.088 0.000 2.184 13 Y HA -0.279 4.233 4.550 -0.063 0.000 0.290 13 Y C 0.014 175.872 175.900 -0.071 0.000 1.129 13 Y CA 2.304 60.356 58.100 -0.079 0.000 1.144 13 Y CB 0.333 38.735 38.460 -0.096 0.000 0.995 13 Y HN -0.965 7.308 8.280 0.134 0.088 0.513 17 I N 1.274 121.793 120.570 -0.086 0.000 2.113 17 I HA -0.420 3.733 4.170 -0.028 0.000 0.238 17 I C 0.098 176.201 176.117 -0.025 0.000 1.070 17 I CA 3.363 64.646 61.300 -0.028 0.000 1.332 17 I CB 0.590 38.604 38.000 0.023 0.000 1.044 17 I HN -0.319 7.838 8.210 -0.088 0.000 0.402 24 A N 1.400 124.215 122.820 -0.009 0.000 1.824 24 A HA -0.326 3.991 4.320 -0.006 0.000 0.215 24 A C 0.413 177.993 177.584 -0.005 0.000 1.209 24 A CA 1.513 53.546 52.037 -0.006 0.000 0.614 24 A CB 0.191 19.189 19.000 -0.005 0.000 0.852 24 A HN 0.168 8.312 8.150 -0.010 0.000 0.447 31 N N 1.282 119.981 118.700 -0.002 0.000 2.080 31 N HA -0.141 4.598 4.740 -0.002 0.000 0.189 31 N C 0.351 175.861 175.510 -0.001 0.000 1.036 31 N CA 1.777 54.826 53.050 -0.002 0.000 0.846 31 N CB 0.562 39.048 38.487 -0.001 0.000 1.015 31 N HN -0.115 8.264 8.380 -0.002 0.000 0.423 38 L N 0.000 121.223 121.223 -0.001 0.000 2.949 38 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 38 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 38 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 38 L HN 0.000 8.230 8.230 -0.001 0.000 0.502