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 1h8d_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLES 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 0.000 174.998 174.990 0.013 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 0.644 109.453 108.800 0.015 0.000 2.155 2 G HA2 -0.207 3.756 3.960 0.004 0.000 0.257 2 G HA3 -0.207 3.756 3.960 0.004 0.000 0.257 2 G C -0.377 174.537 174.900 0.024 0.000 0.983 2 G CA 0.624 45.734 45.100 0.016 0.000 0.676 2 G HN 1.101 nan 8.290 nan 0.000 0.528 3 L N 0.828 122.069 121.223 0.030 0.000 2.294 3 L HA 0.492 4.835 4.340 0.004 0.000 0.283 3 L C 0.817 177.721 176.870 0.056 0.000 1.015 3 L CA -0.920 53.944 54.840 0.041 0.000 0.831 3 L CB 1.231 43.309 42.059 0.031 0.000 1.217 3 L HN 0.083 nan 8.230 nan 0.000 0.420 4 R N 3.705 124.259 120.500 0.091 0.000 2.389 4 R HA 0.170 4.512 4.340 0.004 0.000 0.295 4 R C -1.594 174.765 176.300 0.099 0.000 1.075 4 R CA -1.578 54.597 56.100 0.124 0.000 1.005 4 R CB 0.707 31.146 30.300 0.233 0.000 0.987 4 R HN 0.293 nan 8.270 nan 0.000 0.452 5 P HA -0.168 nan 4.420 nan 0.000 0.216 5 P C 0.619 177.893 177.300 -0.044 0.000 1.150 5 P CA 1.374 64.479 63.100 0.009 0.000 0.843 5 P CB 0.225 31.927 31.700 0.003 0.000 0.787 6 L N -4.239 116.933 121.223 -0.086 0.000 2.592 6 L HA 0.144 4.487 4.340 0.004 0.000 0.227 6 L C 1.223 177.648 176.870 -0.742 0.000 1.127 6 L CA 0.359 54.978 54.840 -0.368 0.000 0.884 6 L CB -0.154 41.656 42.059 -0.416 0.000 1.065 6 L HN -0.033 nan 8.230 nan 0.000 0.457 7 F N -0.957 118.993 119.950 -0.000 0.000 1.939 7 F HA 0.118 4.645 4.527 -0.000 0.000 0.225 7 F C 2.086 177.886 175.800 -0.000 0.000 1.213 7 F CA -0.314 57.686 58.000 -0.000 0.000 1.303 7 F CB -0.042 38.958 39.000 -0.000 0.000 1.808 7 F HN -0.300 nan 8.300 nan 0.000 0.329 8 E N 1.186 121.510 120.200 0.207 0.000 2.085 8 E HA -0.167 4.186 4.350 0.004 0.000 0.194 8 E C 1.719 178.355 176.600 0.059 0.000 0.994 8 E CA 1.509 57.973 56.400 0.106 0.000 0.801 8 E CB -0.272 29.476 29.700 0.080 0.000 0.743 8 E HN 0.256 nan 8.360 nan 0.000 0.453 9 K N 0.396 120.823 120.400 0.045 0.000 2.209 9 K HA -0.129 4.194 4.320 0.004 0.000 0.204 9 K C 1.402 178.003 176.600 0.001 0.000 1.048 9 K CA 1.385 57.682 56.287 0.017 0.000 0.940 9 K CB -0.057 32.448 32.500 0.009 0.000 0.729 9 K HN 0.161 nan 8.250 nan 0.000 0.451 10 K N -0.428 119.965 120.400 -0.012 0.000 2.455 10 K HA 0.188 4.510 4.320 0.004 0.000 0.206 10 K C -0.015 176.578 176.600 -0.012 0.000 1.027 10 K CA -0.052 56.220 56.287 -0.026 0.000 1.113 10 K CB 0.932 33.394 32.500 -0.062 0.000 0.850 10 K HN -0.175 nan 8.250 nan 0.000 0.503 11 S N 0.559 116.268 115.700 0.015 0.000 3.631 11 S HA -0.123 4.350 4.470 0.004 0.000 0.366 11 S C -0.288 174.335 174.600 0.038 0.000 0.993 11 S CA 0.296 58.514 58.200 0.030 0.000 1.167 11 S CB -1.302 61.909 63.200 0.018 0.000 0.909 11 S HN 0.471 nan 8.310 nan 0.000 0.478 12 L N 1.093 122.352 121.223 0.060 0.000 2.334 12 L HA 0.613 4.956 4.340 0.004 0.000 0.276 12 L C 0.682 177.708 176.870 0.260 0.000 1.014 12 L CA -0.798 54.100 54.840 0.097 0.000 0.815 12 L CB 1.643 43.697 42.059 -0.010 0.000 1.268 12 L HN 0.320 nan 8.230 nan 0.000 0.428 13 E N 0.516 120.853 120.200 0.227 0.000 2.518 13 E HA 0.558 4.911 4.350 0.004 0.000 0.248 13 E C -0.898 175.831 176.600 0.215 0.000 1.028 13 E CA -0.713 55.805 56.400 0.197 0.000 0.922 13 E CB 1.770 31.519 29.700 0.082 0.000 1.299 13 E HN 0.489 nan 8.360 nan 0.000 0.457 14 S N 0.000 115.698 115.700 -0.004 0.000 2.498 14 S HA 0.000 4.472 4.470 0.004 0.000 0.327 14 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 14 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 14 S HN 0.000 nan 8.310 nan 0.000 0.517