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 1ypk_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.014 0.000 1.270 1 C CA 0.000 59.025 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 1.135 109.944 108.800 0.016 0.000 2.184 2 G HA2 -0.181 3.782 3.960 0.004 0.000 0.264 2 G HA3 -0.181 3.782 3.960 0.004 0.000 0.264 2 G C -0.365 174.549 174.900 0.024 0.000 0.975 2 G CA 0.646 45.756 45.100 0.016 0.000 0.642 2 G HN 1.408 nan 8.290 nan 0.000 0.536 3 L N 0.968 122.209 121.223 0.030 0.000 2.294 3 L HA 0.511 4.853 4.340 0.004 0.000 0.283 3 L C 0.768 177.672 176.870 0.056 0.000 1.015 3 L CA -0.929 53.936 54.840 0.041 0.000 0.831 3 L CB 1.302 43.380 42.059 0.032 0.000 1.217 3 L HN 0.064 nan 8.230 nan 0.000 0.420 4 R N 3.731 124.285 120.500 0.091 0.000 2.347 4 R HA 0.157 4.500 4.340 0.004 0.000 0.304 4 R C -1.581 174.777 176.300 0.097 0.000 1.072 4 R CA -1.594 54.582 56.100 0.127 0.000 0.980 4 R CB 0.629 31.074 30.300 0.241 0.000 0.986 4 R HN 0.304 nan 8.270 nan 0.000 0.448 5 P HA -0.202 nan 4.420 nan 0.000 0.216 5 P C 0.621 177.891 177.300 -0.051 0.000 1.154 5 P CA 1.453 64.556 63.100 0.005 0.000 0.865 5 P CB 0.210 31.910 31.700 0.001 0.000 0.789 6 L N -4.329 116.837 121.223 -0.095 0.000 2.607 6 L HA 0.158 4.500 4.340 0.004 0.000 0.228 6 L C 1.151 177.546 176.870 -0.790 0.000 1.123 6 L CA 0.244 54.850 54.840 -0.390 0.000 0.890 6 L CB -0.125 41.672 42.059 -0.437 0.000 1.103 6 L HN -0.038 nan 8.230 nan 0.000 0.468 7 F N -0.986 118.964 119.950 -0.000 0.000 1.948 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.221 7 F C 2.065 177.865 175.800 -0.000 0.000 1.234 7 F CA -0.354 57.646 58.000 -0.000 0.000 1.301 7 F CB -0.133 38.867 39.000 -0.000 0.000 1.848 7 F HN -0.314 nan 8.300 nan 0.000 0.260 8 E N 1.008 121.331 120.200 0.204 0.000 2.085 8 E HA -0.174 4.178 4.350 0.004 0.000 0.194 8 E C 1.734 178.369 176.600 0.058 0.000 0.994 8 E CA 1.469 57.932 56.400 0.106 0.000 0.801 8 E CB -0.232 29.517 29.700 0.082 0.000 0.743 8 E HN 0.210 nan 8.360 nan 0.000 0.453 9 K N 0.320 120.747 120.400 0.044 0.000 2.209 9 K HA -0.110 4.212 4.320 0.004 0.000 0.204 9 K C 1.361 177.961 176.600 0.001 0.000 1.048 9 K CA 1.321 57.618 56.287 0.017 0.000 0.940 9 K CB 0.079 32.584 32.500 0.008 0.000 0.729 9 K HN 0.093 nan 8.250 nan 0.000 0.451 10 K N -0.989 119.404 120.400 -0.011 0.000 2.478 10 K HA 0.206 4.528 4.320 0.004 0.000 0.205 10 K C -0.031 176.562 176.600 -0.013 0.000 1.033 10 K CA 0.086 56.357 56.287 -0.026 0.000 1.091 10 K CB 0.957 33.421 32.500 -0.060 0.000 0.844 10 K HN -0.127 nan 8.250 nan 0.000 0.507 11 S N 0.470 116.178 115.700 0.013 0.000 3.641 11 S HA -0.116 4.357 4.470 0.004 0.000 0.346 11 S C -0.199 174.424 174.600 0.039 0.000 1.074 11 S CA 0.293 58.510 58.200 0.029 0.000 1.026 11 S CB -1.418 61.792 63.200 0.018 0.000 0.908 11 S HN 0.468 nan 8.310 nan 0.000 0.479 12 L N 1.116 122.373 121.223 0.056 0.000 2.325 12 L HA 0.602 4.945 4.340 0.004 0.000 0.278 12 L C 0.795 177.823 176.870 0.264 0.000 1.023 12 L CA -0.801 54.098 54.840 0.098 0.000 0.811 12 L CB 1.384 43.438 42.059 -0.009 0.000 1.249 12 L HN 0.306 nan 8.230 nan 0.000 0.431 13 E N 1.394 121.733 120.200 0.232 0.000 2.601 13 E HA 0.509 4.861 4.350 0.004 0.000 0.250 13 E C -0.950 175.785 176.600 0.225 0.000 1.099 13 E CA -0.857 55.659 56.400 0.194 0.000 0.968 13 E CB 1.636 31.385 29.700 0.081 0.000 1.290 13 E HN 0.360 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494