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 1gjg_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPLQWLAEKY FQ 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 4 R HA 0.000 4.401 4.340 0.102 0.000 0.208 4 R C 0.000 176.389 176.300 0.148 0.000 0.893 4 R CA 0.000 56.169 56.100 0.114 0.000 0.921 4 R CB 0.000 30.381 30.300 0.135 0.000 0.687 5 P HA 0.168 4.675 4.420 0.147 0.000 0.271 5 P C -0.662 176.797 177.300 0.265 0.000 1.226 5 P CA -0.444 62.798 63.100 0.236 0.000 0.765 5 P CB 1.204 33.079 31.700 0.293 0.000 0.835 6 L N 3.047 124.313 121.223 0.072 0.000 2.416 6 L HA -0.100 4.123 4.340 -0.196 0.000 0.216 6 L C 2.051 178.801 176.870 -0.201 0.000 1.098 6 L CA 1.905 56.681 54.840 -0.107 0.000 0.840 6 L CB -0.193 41.810 42.059 -0.093 0.000 0.981 6 L HN 0.471 8.737 8.230 0.060 0.000 0.462 7 Q N 0.003 119.783 119.800 -0.034 0.000 2.062 7 Q HA -0.237 4.078 4.340 -0.041 0.000 0.209 7 Q C 2.470 178.467 176.000 -0.006 0.000 0.996 7 Q CA 3.237 59.039 55.803 -0.002 0.000 0.859 7 Q CB -1.115 27.670 28.738 0.078 0.000 0.920 7 Q HN 0.515 8.814 8.270 0.048 0.000 0.415 8 W N -4.111 117.229 121.300 0.067 0.000 2.342 8 W HA -0.209 4.481 4.660 0.050 0.000 0.297 8 W C 1.491 178.087 176.519 0.128 0.000 1.213 8 W CA 1.979 59.367 57.345 0.073 0.000 1.251 8 W CB -1.428 28.068 29.460 0.060 0.000 1.136 8 W HN 0.222 8.616 8.180 0.356 0.000 0.526 9 L N 1.454 121.989 121.223 -1.147 0.000 2.005 9 L HA -0.473 3.357 4.340 -0.850 0.000 0.207 9 L C 1.885 178.743 176.870 -0.020 0.000 1.072 9 L CA 2.473 56.782 54.840 -0.886 0.000 0.744 9 L CB -0.379 41.012 42.059 -1.114 0.000 0.895 9 L HN -0.758 6.419 8.230 -1.585 0.103 0.433 10 A N -1.329 121.462 122.820 -0.049 0.000 1.873 10 A HA -0.511 3.821 4.320 0.019 0.000 0.218 10 A C 1.945 179.605 177.584 0.127 0.000 1.193 10 A CA 3.437 55.487 52.037 0.022 0.000 0.629 10 A CB -1.086 17.821 19.000 -0.156 0.000 0.826 10 A HN 0.360 8.368 8.150 -0.237 0.000 0.447 11 E N -2.368 117.863 120.200 0.051 0.000 2.031 11 E HA -0.328 4.053 4.350 0.051 0.000 0.193 11 E C 2.279 178.912 176.600 0.054 0.000 0.994 11 E CA 2.530 58.964 56.400 0.056 0.000 0.800 11 E CB -0.021 29.713 29.700 0.055 0.000 0.752 11 E HN -0.273 8.090 8.360 0.005 0.000 0.447 12 K N -1.305 119.107 120.400 0.021 0.000 1.973 12 K HA -0.244 4.021 4.320 -0.092 0.000 0.212 12 K C 2.172 178.664 176.600 -0.180 0.000 1.047 12 K CA 2.707 58.920 56.287 -0.124 0.000 0.937 12 K CB 0.302 32.664 32.500 -0.231 0.000 0.721 12 K HN -0.237 7.928 8.250 0.037 0.107 0.440 13 Y N -3.184 117.103 120.300 -0.021 0.000 2.177 13 Y HA -0.202 4.280 4.550 -0.113 0.000 0.291 13 Y C 1.867 177.704 175.900 -0.105 0.000 1.117 13 Y CA 2.334 60.343 58.100 -0.152 0.000 1.114 13 Y CB 0.016 38.228 38.460 -0.412 0.000 1.017 13 Y HN -0.341 8.026 8.280 0.146 0.000 0.505 14 F N -2.232 117.783 119.950 0.108 0.000 2.113 14 F HA -0.166 4.388 4.527 0.046 0.000 0.297 14 F C 0.769 176.580 175.800 0.018 0.000 1.103 14 F CA 2.155 60.179 58.000 0.041 0.000 1.248 14 F CB -0.057 38.946 39.000 0.004 0.000 0.999 14 F HN -0.498 8.137 8.300 0.558 0.000 0.475 15 Q N 0.000 119.932 119.800 0.221 0.000 2.315 15 Q HA 0.000 4.395 4.340 0.092 0.000 0.214 15 Q CA 0.000 55.866 55.803 0.106 0.000 1.022 15 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 15 Q HN 0.000 8.430 8.270 0.267 0.000 0.481