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 1br8_1_P DATA FIRST_RESID 1 DATA SEQUENCE SEAAASTAVV IA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 E N 3.740 123.940 120.200 -0.000 0.000 2.275 2 E HA 0.791 5.141 4.350 -0.000 0.000 0.270 2 E C -1.061 175.539 176.600 -0.000 0.000 0.882 2 E CA -0.744 55.656 56.400 -0.000 0.000 0.758 2 E CB 1.832 31.532 29.700 -0.000 0.000 1.195 2 E HN 0.823 9.183 8.360 -0.000 0.000 0.419 3 A N 2.406 125.226 122.820 -0.000 0.000 2.594 3 A HA 0.977 5.297 4.320 -0.000 0.000 0.291 3 A C -1.532 176.052 177.584 -0.000 0.000 1.105 3 A CA -0.059 51.977 52.037 -0.000 0.000 0.694 3 A CB 1.834 20.834 19.000 -0.000 0.000 1.291 3 A HN 0.877 9.027 8.150 -0.000 0.000 0.410 4 A N -0.714 122.106 122.820 -0.000 0.000 2.601 4 A HA 1.063 5.383 4.320 -0.000 0.000 0.291 4 A C -0.632 176.952 177.584 -0.000 0.000 1.075 4 A CA 0.093 52.130 52.037 -0.000 0.000 0.671 4 A CB 0.739 19.739 19.000 -0.000 0.000 1.277 4 A HN 2.781 10.931 8.150 -0.000 0.000 0.417 5 A N -0.355 122.465 122.820 -0.000 0.000 2.586 5 A HA 0.921 5.241 4.320 -0.000 0.000 0.291 5 A C -0.631 176.953 177.584 -0.000 0.000 1.062 5 A CA 0.306 52.343 52.037 -0.000 0.000 0.666 5 A CB 0.857 19.857 19.000 -0.000 0.000 1.281 5 A HN 2.302 10.452 8.150 -0.000 0.000 0.421 6 S N -0.780 114.920 115.700 -0.000 0.000 2.564 6 S HA 0.866 5.336 4.470 -0.000 0.000 0.274 6 S C -1.228 173.372 174.600 -0.000 0.000 1.124 6 S CA -0.066 58.134 58.200 -0.000 0.000 0.869 6 S CB 1.904 65.104 63.200 -0.000 0.000 1.105 6 S HN 1.187 9.497 8.310 -0.000 0.000 0.472 7 T N 2.564 117.118 114.554 -0.000 0.000 2.965 7 T HA 0.677 5.027 4.350 -0.000 0.000 0.306 7 T C -0.593 174.107 174.700 -0.000 0.000 0.991 7 T CA -0.339 61.761 62.100 -0.000 0.000 1.001 7 T CB 1.124 69.992 68.868 -0.000 0.000 0.984 7 T HN 0.848 9.088 8.240 -0.000 0.000 0.446 8 A N 2.679 125.499 122.820 -0.000 0.000 2.312 8 A HA 0.857 5.178 4.320 -0.000 0.000 0.328 8 A C -0.464 177.120 177.584 -0.000 0.000 1.158 8 A CA -0.639 51.398 52.037 -0.000 0.000 0.821 8 A CB 0.992 19.992 19.000 -0.000 0.000 1.170 8 A HN 0.653 8.803 8.150 -0.000 0.000 0.490 9 V N 3.380 123.294 119.914 -0.000 0.000 2.398 9 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 9 V C -0.184 175.910 176.094 -0.000 0.000 1.014 9 V CA -0.503 61.797 62.300 -0.000 0.000 0.838 9 V CB 1.410 33.233 31.823 -0.000 0.000 1.018 9 V HN 1.007 9.197 8.190 -0.000 0.000 0.432 10 V N 5.161 125.075 119.914 -0.000 0.000 2.432 10 V HA 0.639 4.759 4.120 -0.000 0.000 0.271 10 V C -0.159 175.935 176.094 -0.000 0.000 1.046 10 V CA 0.031 62.331 62.300 -0.000 0.000 0.945 10 V CB 1.015 32.838 31.823 -0.000 0.000 0.992 10 V HN 0.615 8.805 8.190 -0.000 0.000 0.471 11 I N 5.134 125.704 120.570 -0.000 0.000 2.460 11 I HA 0.848 5.018 4.170 -0.000 0.000 0.298 11 I C 0.516 176.633 176.117 -0.000 0.000 0.989 11 I CA -0.355 60.945 61.300 -0.000 0.000 1.173 11 I CB 1.843 39.843 38.000 -0.000 0.000 1.338 11 I HN 0.958 9.168 8.210 -0.000 0.000 0.456 12 A N 0.000 122.820 122.820 -0.000 0.000 2.254 12 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 12 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 12 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 A HN 0.000 8.150 8.150 -0.000 0.000 0.486