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 2a45_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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.746 27.740 0.011 0.000 2.134 2 G N 0.721 109.532 108.800 0.018 0.000 2.475 2 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.321 2 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.321 2 G C -0.417 174.501 174.900 0.031 0.000 0.922 2 G CA 1.499 46.613 45.100 0.022 0.000 0.843 2 G HN 1.110 9.400 8.290 -0.000 0.000 0.511 3 L N -1.326 119.919 121.223 0.036 0.000 2.439 3 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 3 L C 0.394 177.301 176.870 0.061 0.000 0.972 3 L CA -0.988 53.882 54.840 0.049 0.000 0.836 3 L CB 1.975 44.055 42.059 0.036 0.000 1.255 3 L HN -0.023 8.207 8.230 -0.000 0.000 0.404 4 R N 3.445 124.009 120.500 0.107 0.000 2.296 4 R HA 0.173 4.512 4.340 -0.000 0.000 0.323 4 R C -1.614 174.710 176.300 0.040 0.000 1.067 4 R CA -1.524 54.650 56.100 0.123 0.000 0.946 4 R CB 0.724 31.234 30.300 0.350 0.000 0.991 4 R HN 0.326 8.596 8.270 -0.000 0.000 0.448 5 P HA -0.119 4.301 4.420 -0.000 0.000 0.225 5 P C 0.073 177.286 177.300 -0.144 0.000 1.148 5 P CA 0.949 64.013 63.100 -0.060 0.000 0.779 5 P CB 0.201 31.867 31.700 -0.056 0.000 0.780 6 L N -4.835 116.208 121.223 -0.301 0.000 2.685 6 L HA 0.363 4.703 4.340 -0.000 0.000 0.233 6 L C 0.753 177.060 176.870 -0.939 0.000 1.173 6 L CA 0.762 55.232 54.840 -0.617 0.000 0.961 6 L CB -0.871 40.684 42.059 -0.839 0.000 1.217 6 L HN -0.145 8.085 8.230 -0.000 0.000 0.478 7 F N -1.558 118.392 119.950 -0.000 0.000 1.819 7 F HA 0.174 4.701 4.527 -0.000 0.000 0.232 7 F C 1.983 177.783 175.800 -0.000 0.000 1.257 7 F CA -0.365 57.635 58.000 -0.000 0.000 1.283 7 F CB -0.235 38.765 39.000 -0.000 0.000 1.979 7 F HN -0.225 8.075 8.300 -0.000 0.000 0.161 8 E N 1.215 121.558 120.200 0.239 0.000 2.035 8 E HA -0.246 4.103 4.350 -0.000 0.000 0.204 8 E C 1.809 178.450 176.600 0.068 0.000 1.025 8 E CA 2.105 58.577 56.400 0.121 0.000 0.835 8 E CB -0.261 29.498 29.700 0.098 0.000 0.764 8 E HN 0.131 8.491 8.360 -0.000 0.000 0.457 9 K N 0.268 120.694 120.400 0.044 0.000 2.280 9 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 9 K C 0.637 177.243 176.600 0.010 0.000 1.047 9 K CA 1.104 57.402 56.287 0.017 0.000 0.942 9 K CB 0.240 32.741 32.500 0.001 0.000 0.739 9 K HN -0.056 8.194 8.250 -0.000 0.000 0.457 10 K N -0.141 120.265 120.400 0.011 0.000 2.537 10 K HA 0.199 4.519 4.320 -0.000 0.000 0.206 10 K C -0.974 175.644 176.600 0.029 0.000 1.041 10 K CA -0.063 56.227 56.287 0.004 0.000 1.090 10 K CB 1.006 33.490 32.500 -0.028 0.000 0.833 10 K HN -0.081 8.169 8.250 -0.000 0.000 0.493 11 S N 1.337 117.067 115.700 0.050 0.000 3.441 11 S HA -0.173 4.297 4.470 -0.000 0.000 0.521 11 S C -0.631 174.020 174.600 0.084 0.000 0.703 11 S CA 0.462 58.698 58.200 0.060 0.000 1.346 11 S CB -0.716 62.506 63.200 0.037 0.000 1.241 11 S HN 0.508 8.818 8.310 -0.000 0.000 0.764 12 L N 0.917 122.211 121.223 0.119 0.000 3.089 12 L HA 0.273 4.613 4.340 -0.000 0.000 0.235 12 L C 0.021 176.971 176.870 0.133 0.000 0.991 12 L CA -0.633 54.290 54.840 0.138 0.000 1.052 12 L CB 0.910 43.084 42.059 0.193 0.000 1.489 12 L HN 0.791 9.021 8.230 -0.000 0.000 0.414 13 E N 0.920 121.139 120.200 0.032 0.000 3.158 13 E HA 0.748 5.097 4.350 -0.000 0.000 0.260 13 E C -0.115 176.289 176.600 -0.327 0.000 0.630 13 E CA -0.256 56.068 56.400 -0.127 0.000 1.795 13 E CB 1.050 30.697 29.700 -0.089 0.000 1.938 13 E HN 0.619 8.979 8.360 -0.000 0.000 0.442 14 G N -0.468 108.328 108.800 -0.007 0.000 2.735 14 G HA2 0.491 4.451 3.960 -0.000 0.000 0.301 14 G HA3 0.491 4.451 3.960 -0.000 0.000 0.301 14 G C -0.866 174.030 174.900 -0.007 0.000 1.279 14 G CA -0.776 44.319 45.100 -0.008 0.000 1.019 14 G HN 0.273 8.563 8.290 -0.000 0.000 0.497 15 R N 0.000 120.495 120.500 -0.008 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 15 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 15 R HN 0.000 8.270 8.270 -0.000 0.000 0.535