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 1nrn_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.993 174.990 0.006 0.000 1.270 1 C CA 0.000 59.021 59.018 0.005 0.000 1.963 1 C CB 0.000 27.741 27.740 0.003 0.000 2.134 2 G N 0.894 109.696 108.800 0.004 0.000 2.189 2 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 2 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 2 G C -0.415 174.491 174.900 0.011 0.000 0.975 2 G CA 0.660 45.762 45.100 0.003 0.000 0.644 2 G HN 1.563 nan 8.290 nan 0.000 0.537 3 L N 1.448 122.681 121.223 0.016 0.000 2.276 3 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 3 L C 0.875 177.767 176.870 0.037 0.000 1.024 3 L CA -0.652 54.205 54.840 0.028 0.000 0.826 3 L CB 0.824 42.898 42.059 0.026 0.000 1.211 3 L HN 0.175 nan 8.230 nan 0.000 0.422 4 R N 5.844 126.377 120.500 0.054 0.000 2.316 4 R HA 0.167 4.507 4.340 -0.000 0.000 0.314 4 R C -1.522 174.841 176.300 0.105 0.000 1.069 4 R CA -1.460 54.684 56.100 0.074 0.000 0.959 4 R CB 0.496 30.844 30.300 0.080 0.000 0.987 4 R HN 0.414 nan 8.270 nan 0.000 0.446 5 P HA -0.149 nan 4.420 nan 0.000 0.219 5 P C 0.694 178.053 177.300 0.100 0.000 1.146 5 P CA 0.960 64.105 63.100 0.074 0.000 0.808 5 P CB 0.281 32.014 31.700 0.054 0.000 0.779 6 L N -3.701 117.634 121.223 0.187 0.000 2.640 6 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 6 L C 1.294 178.314 176.870 0.251 0.000 1.123 6 L CA 0.817 55.795 54.840 0.229 0.000 0.900 6 L CB -0.152 42.114 42.059 0.345 0.000 1.146 6 L HN -0.204 nan 8.230 nan 0.000 0.484 7 F N -2.030 117.920 119.950 -0.000 0.000 2.017 7 F HA 0.177 4.704 4.527 -0.000 0.000 0.245 7 F C 2.124 177.924 175.800 -0.000 0.000 1.060 7 F CA -0.066 57.934 58.000 -0.000 0.000 1.231 7 F CB -0.144 38.856 39.000 -0.000 0.000 1.527 7 F HN -0.246 nan 8.300 nan 0.000 0.636 8 E N 0.968 121.283 120.200 0.192 0.000 2.047 8 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 8 E C 1.825 178.457 176.600 0.053 0.000 0.987 8 E CA 1.293 57.751 56.400 0.096 0.000 0.799 8 E CB -0.230 29.516 29.700 0.076 0.000 0.752 8 E HN 0.164 nan 8.360 nan 0.000 0.449 9 K N -0.137 120.295 120.400 0.053 0.000 2.360 9 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 9 K C 1.433 178.038 176.600 0.010 0.000 1.046 9 K CA 0.889 57.194 56.287 0.029 0.000 0.945 9 K CB 0.074 32.594 32.500 0.033 0.000 0.750 9 K HN -0.105 nan 8.250 nan 0.000 0.464 10 K N -0.812 119.586 120.400 -0.004 0.000 2.438 10 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 10 K C -0.054 176.519 176.600 -0.045 0.000 1.081 10 K CA 0.054 56.322 56.287 -0.032 0.000 1.053 10 K CB 0.866 33.329 32.500 -0.061 0.000 0.908 10 K HN -0.114 nan 8.250 nan 0.000 0.556 11 S N 0.423 116.107 115.700 -0.027 0.000 3.593 11 S HA -0.140 4.330 4.470 -0.000 0.000 0.301 11 S C -0.334 174.235 174.600 -0.052 0.000 1.209 11 S CA 0.210 58.396 58.200 -0.023 0.000 0.878 11 S CB -1.193 61.994 63.200 -0.022 0.000 1.000 11 S HN 0.257 nan 8.310 nan 0.000 0.578 12 L N 1.467 122.628 121.223 -0.105 0.000 2.307 12 L HA 0.564 4.904 4.340 -0.000 0.000 0.282 12 L C 0.884 177.707 176.870 -0.078 0.000 1.051 12 L CA -0.399 54.320 54.840 -0.202 0.000 0.804 12 L CB 1.179 42.944 42.059 -0.490 0.000 1.197 12 L HN 0.301 nan 8.230 nan 0.000 0.431 13 E N 0.903 121.101 120.200 -0.004 0.000 3.232 13 E HA 0.801 5.151 4.350 -0.000 0.000 0.248 13 E C -0.431 176.344 176.600 0.293 0.000 1.048 13 E CA -0.655 55.839 56.400 0.157 0.000 1.204 13 E CB 1.551 31.300 29.700 0.082 0.000 1.535 13 E HN 0.696 nan 8.360 nan 0.000 0.567 14 G N -0.216 108.586 108.800 0.003 0.000 2.329 14 G HA2 0.154 4.114 3.960 -0.000 0.000 0.308 14 G HA3 0.154 4.114 3.960 -0.000 0.000 0.308 14 G C -1.181 173.721 174.900 0.003 0.000 1.587 14 G CA -0.704 44.398 45.100 0.003 0.000 0.978 14 G HN 0.403 nan 8.290 nan 0.000 0.685 15 R N 0.000 120.502 120.500 0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535