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 1ihs_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.023 109.831 108.800 0.014 0.000 2.196 2 G HA2 -0.211 3.750 3.960 0.000 0.000 0.268 2 G HA3 -0.211 3.750 3.960 0.000 0.000 0.268 2 G C -0.299 174.614 174.900 0.022 0.000 0.975 2 G CA 0.780 45.889 45.100 0.014 0.000 0.648 2 G HN 1.372 nan 8.290 nan 0.000 0.538 3 L N 0.888 122.128 121.223 0.028 0.000 2.276 3 L HA 0.478 4.818 4.340 0.000 0.000 0.286 3 L C 0.889 177.792 176.870 0.054 0.000 1.024 3 L CA -0.890 53.974 54.840 0.039 0.000 0.826 3 L CB 1.205 43.282 42.059 0.031 0.000 1.211 3 L HN 0.072 nan 8.230 nan 0.000 0.422 4 R N 3.992 124.545 120.500 0.087 0.000 2.347 4 R HA 0.131 4.471 4.340 0.000 0.000 0.304 4 R C -1.550 174.811 176.300 0.102 0.000 1.072 4 R CA -1.539 54.635 56.100 0.124 0.000 0.980 4 R CB 0.621 31.061 30.300 0.233 0.000 0.986 4 R HN 0.318 nan 8.270 nan 0.000 0.448 5 P HA -0.220 nan 4.420 nan 0.000 0.216 5 P C 0.605 177.885 177.300 -0.034 0.000 1.157 5 P CA 1.509 64.618 63.100 0.014 0.000 0.880 5 P CB 0.187 31.893 31.700 0.010 0.000 0.791 6 L N -4.316 116.866 121.223 -0.069 0.000 2.591 6 L HA 0.117 4.457 4.340 0.000 0.000 0.228 6 L C 1.207 177.691 176.870 -0.643 0.000 1.133 6 L CA 0.368 55.014 54.840 -0.323 0.000 0.880 6 L CB -0.230 41.602 42.059 -0.378 0.000 1.033 6 L HN -0.023 nan 8.230 nan 0.000 0.450 7 F N -0.817 119.133 119.950 -0.000 0.000 1.939 7 F HA 0.124 4.651 4.527 -0.000 0.000 0.225 7 F C 2.143 177.943 175.800 -0.000 0.000 1.213 7 F CA -0.226 57.774 58.000 -0.000 0.000 1.303 7 F CB -0.150 38.850 39.000 -0.000 0.000 1.808 7 F HN -0.288 nan 8.300 nan 0.000 0.329 8 E N 1.052 121.370 120.200 0.196 0.000 2.085 8 E HA -0.177 4.174 4.350 0.000 0.000 0.194 8 E C 1.681 178.315 176.600 0.055 0.000 0.994 8 E CA 1.545 58.006 56.400 0.102 0.000 0.801 8 E CB -0.247 29.500 29.700 0.079 0.000 0.743 8 E HN 0.235 nan 8.360 nan 0.000 0.453 9 K N 0.039 120.464 120.400 0.042 0.000 2.442 9 K HA -0.047 4.273 4.320 0.000 0.000 0.198 9 K C 1.172 177.771 176.600 -0.002 0.000 1.042 9 K CA 0.814 57.111 56.287 0.016 0.000 0.958 9 K CB 0.127 32.633 32.500 0.011 0.000 0.766 9 K HN -0.023 nan 8.250 nan 0.000 0.474 10 K N -0.540 119.853 120.400 -0.012 0.000 2.374 10 K HA 0.119 4.439 4.320 0.000 0.000 0.202 10 K C 0.110 176.702 176.600 -0.013 0.000 1.040 10 K CA -0.008 56.261 56.287 -0.030 0.000 1.085 10 K CB 1.051 33.505 32.500 -0.076 0.000 0.873 10 K HN -0.130 nan 8.250 nan 0.000 0.539 11 S N 1.112 116.819 115.700 0.012 0.000 3.641 11 S HA -0.140 4.330 4.470 0.000 0.000 0.346 11 S C -0.240 174.383 174.600 0.037 0.000 1.074 11 S CA 0.284 58.501 58.200 0.027 0.000 1.026 11 S CB -1.234 61.975 63.200 0.016 0.000 0.908 11 S HN 0.251 nan 8.310 nan 0.000 0.479 12 L N 1.088 122.342 121.223 0.053 0.000 2.325 12 L HA 0.614 4.954 4.340 0.000 0.000 0.278 12 L C 0.777 177.788 176.870 0.235 0.000 1.023 12 L CA -0.827 54.062 54.840 0.083 0.000 0.811 12 L CB 1.448 43.494 42.059 -0.022 0.000 1.249 12 L HN 0.302 nan 8.230 nan 0.000 0.431 13 E N 0.819 121.149 120.200 0.217 0.000 2.803 13 E HA 0.563 4.913 4.350 0.000 0.000 0.250 13 E C -1.282 175.460 176.600 0.237 0.000 1.102 13 E CA -0.682 55.836 56.400 0.196 0.000 1.017 13 E CB 1.279 31.031 29.700 0.087 0.000 1.346 13 E HN 0.537 nan 8.360 nan 0.000 0.532 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683