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 1dx5_1_A 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 0.000 174.998 174.990 0.013 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 0.009 0.000 2.134 2 G N 0.274 109.083 108.800 0.015 0.000 2.189 2 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 2 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 2 G C -0.311 174.603 174.900 0.024 0.000 0.975 2 G CA 0.769 45.878 45.100 0.016 0.000 0.644 2 G HN 1.273 nan 8.290 nan 0.000 0.537 3 L N 0.694 121.935 121.223 0.030 0.000 2.305 3 L HA 0.518 4.858 4.340 0.000 0.000 0.284 3 L C 0.705 177.609 176.870 0.057 0.000 1.013 3 L CA -0.950 53.916 54.840 0.042 0.000 0.819 3 L CB 1.438 43.517 42.059 0.033 0.000 1.227 3 L HN 0.080 nan 8.230 nan 0.000 0.417 4 R N 3.912 124.468 120.500 0.093 0.000 2.298 4 R HA 0.195 4.535 4.340 0.000 0.000 0.310 4 R C -1.678 174.682 176.300 0.099 0.000 1.068 4 R CA -1.595 54.584 56.100 0.130 0.000 0.957 4 R CB 0.863 31.313 30.300 0.250 0.000 1.003 4 R HN 0.323 nan 8.270 nan 0.000 0.454 5 P HA -0.187 nan 4.420 nan 0.000 0.215 5 P C 0.710 177.975 177.300 -0.057 0.000 1.157 5 P CA 1.098 64.199 63.100 0.002 0.000 0.874 5 P CB 0.236 31.934 31.700 -0.003 0.000 0.790 6 L N -3.492 117.664 121.223 -0.112 0.000 2.599 6 L HA 0.084 4.424 4.340 0.000 0.000 0.230 6 L C 1.285 177.702 176.870 -0.755 0.000 1.141 6 L CA 1.290 55.898 54.840 -0.388 0.000 0.877 6 L CB -1.139 40.652 42.059 -0.446 0.000 1.009 6 L HN -0.065 nan 8.230 nan 0.000 0.447 7 F N -1.451 118.499 119.950 -0.000 0.000 2.009 7 F HA 0.140 4.667 4.527 -0.000 0.000 0.228 7 F C 2.123 177.923 175.800 -0.000 0.000 1.168 7 F CA -0.196 57.804 58.000 -0.000 0.000 1.286 7 F CB -0.365 38.635 39.000 -0.000 0.000 1.725 7 F HN -0.230 nan 8.300 nan 0.000 0.418 8 E N 0.825 121.149 120.200 0.208 0.000 2.085 8 E HA -0.181 4.169 4.350 0.000 0.000 0.194 8 E C 1.787 178.423 176.600 0.058 0.000 0.994 8 E CA 1.326 57.790 56.400 0.107 0.000 0.801 8 E CB -0.216 29.534 29.700 0.082 0.000 0.743 8 E HN 0.021 nan 8.360 nan 0.000 0.453 9 K N 0.506 120.933 120.400 0.044 0.000 2.209 9 K HA -0.042 4.279 4.320 0.000 0.000 0.204 9 K C 1.014 177.612 176.600 -0.003 0.000 1.048 9 K CA 1.111 57.407 56.287 0.015 0.000 0.940 9 K CB 0.168 32.672 32.500 0.007 0.000 0.729 9 K HN -0.006 nan 8.250 nan 0.000 0.451 10 K N -0.616 119.775 120.400 -0.016 0.000 2.414 10 K HA 0.188 4.508 4.320 0.000 0.000 0.204 10 K C -0.371 176.221 176.600 -0.013 0.000 1.026 10 K CA 0.179 56.446 56.287 -0.033 0.000 1.108 10 K CB 0.771 33.223 32.500 -0.081 0.000 0.855 10 K HN -0.084 nan 8.250 nan 0.000 0.517 11 S N 1.007 116.716 115.700 0.016 0.000 3.635 11 S HA -0.144 4.326 4.470 0.000 0.000 0.328 11 S C -0.129 174.498 174.600 0.045 0.000 1.135 11 S CA 0.542 58.760 58.200 0.031 0.000 0.942 11 S CB -1.467 61.743 63.200 0.017 0.000 0.930 11 S HN 0.325 nan 8.310 nan 0.000 0.512 12 L N 0.646 121.910 121.223 0.068 0.000 2.334 12 L HA 0.563 4.903 4.340 0.000 0.000 0.276 12 L C 0.866 177.904 176.870 0.280 0.000 1.014 12 L CA -0.658 54.250 54.840 0.113 0.000 0.815 12 L CB 1.355 43.417 42.059 0.005 0.000 1.268 12 L HN 0.210 nan 8.230 nan 0.000 0.428 13 E N 0.725 121.071 120.200 0.244 0.000 2.950 13 E HA 0.706 5.056 4.350 0.000 0.000 0.234 13 E C -0.414 176.301 176.600 0.191 0.000 0.936 13 E CA -0.950 55.566 56.400 0.193 0.000 1.114 13 E CB 1.712 31.458 29.700 0.077 0.000 1.555 13 E HN 0.671 nan 8.360 nan 0.000 0.488 14 G N 0.406 109.204 108.800 -0.002 0.000 2.684 14 G HA2 0.375 4.335 3.960 0.000 0.000 0.289 14 G HA3 0.375 4.335 3.960 0.000 0.000 0.289 14 G C -0.867 174.032 174.900 -0.002 0.000 1.416 14 G CA -0.598 44.501 45.100 -0.002 0.000 1.235 14 G HN 0.142 nan 8.290 nan 0.000 0.576 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535