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 3lnz_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWALL SP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.638 174.700 -0.104 0.000 1.109 1 T CA 0.000 61.973 62.100 -0.212 0.000 1.349 1 T CB 0.000 68.523 68.868 -0.575 0.000 0.612 2 S N 2.177 117.826 115.700 -0.085 0.000 2.601 2 S HA 0.552 5.023 4.470 0.001 0.000 0.271 2 S C 1.197 175.893 174.600 0.160 0.000 1.305 2 S CA -0.781 57.460 58.200 0.068 0.000 1.022 2 S CB 0.505 63.737 63.200 0.053 0.000 0.940 2 S HN 0.610 nan 8.310 nan 0.000 0.525 3 F N 2.463 122.522 119.950 0.182 0.000 2.063 3 F HA -0.221 4.306 4.527 0.000 0.000 0.298 3 F C 2.461 178.386 175.800 0.210 0.000 1.105 3 F CA 2.305 60.444 58.000 0.232 0.000 1.215 3 F CB -1.042 38.017 39.000 0.097 0.000 0.972 3 F HN 0.780 nan 8.300 nan 0.000 0.483 4 A N -0.456 122.482 122.820 0.196 0.000 1.948 4 A HA -0.295 4.026 4.320 0.001 0.000 0.220 4 A C 2.190 179.798 177.584 0.041 0.000 1.177 4 A CA 2.046 54.158 52.037 0.125 0.000 0.636 4 A CB -1.023 18.054 19.000 0.129 0.000 0.815 4 A HN 0.679 nan 8.150 nan 0.000 0.449 5 E N -1.852 118.336 120.200 -0.020 0.000 2.076 5 E HA -0.162 4.189 4.350 0.001 0.000 0.190 5 E C 1.736 178.271 176.600 -0.109 0.000 0.979 5 E CA 0.802 57.148 56.400 -0.090 0.000 0.807 5 E CB -0.317 29.285 29.700 -0.164 0.000 0.761 5 E HN 0.632 nan 8.360 nan 0.000 0.454 6 Y N -0.130 120.126 120.300 -0.073 0.000 2.165 6 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 6 Y C 2.145 177.971 175.900 -0.124 0.000 1.155 6 Y CA 1.599 59.642 58.100 -0.095 0.000 1.164 6 Y CB -0.602 37.802 38.460 -0.093 0.000 0.978 6 Y HN 0.325 nan 8.280 nan 0.000 0.513 7 W N 0.226 121.348 121.300 -0.296 0.000 2.381 7 W HA -0.174 4.486 4.660 -0.000 0.000 0.301 7 W C 2.360 178.791 176.519 -0.147 0.000 1.205 7 W CA 1.582 58.729 57.345 -0.331 0.000 1.285 7 W CB -0.299 28.837 29.460 -0.540 0.000 1.133 7 W HN 0.076 nan 8.180 nan 0.000 0.521 8 A N 0.724 123.565 122.820 0.034 0.000 1.940 8 A HA -0.206 4.115 4.320 0.001 0.000 0.219 8 A C 2.097 179.623 177.584 -0.096 0.000 1.176 8 A CA 1.609 53.629 52.037 -0.028 0.000 0.631 8 A CB -1.068 17.935 19.000 0.004 0.000 0.814 8 A HN 0.348 nan 8.150 nan 0.000 0.446 9 L N -1.302 119.870 121.223 -0.085 0.000 2.027 9 L HA -0.140 4.200 4.340 0.001 0.000 0.206 9 L C 2.563 179.355 176.870 -0.131 0.000 1.074 9 L CA 1.233 56.025 54.840 -0.081 0.000 0.745 9 L CB -0.525 41.514 42.059 -0.034 0.000 0.898 9 L HN 0.503 nan 8.230 nan 0.000 0.433 10 L N -0.253 120.848 121.223 -0.203 0.000 2.013 10 L HA -0.149 4.191 4.340 0.001 0.000 0.212 10 L C 1.572 178.222 176.870 -0.366 0.000 1.073 10 L CA 1.278 55.920 54.840 -0.329 0.000 0.753 10 L CB -0.264 41.468 42.059 -0.545 0.000 0.890 10 L HN 0.094 nan 8.230 nan 0.000 0.432 11 S N -0.032 115.413 115.700 -0.425 0.000 2.589 11 S HA 0.218 4.688 4.470 0.001 0.000 0.265 11 S C -1.785 172.714 174.600 -0.168 0.000 1.342 11 S CA -0.960 57.046 58.200 -0.323 0.000 1.005 11 S CB -0.045 62.986 63.200 -0.281 0.000 0.909 11 S HN 0.289 nan 8.310 nan 0.000 0.555 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 12 P CB 0.000 31.668 31.700 -0.053 0.000 0.726