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 1eb1_1_L DATA FIRST_RESID 1 DATA SEQUENCE AGLRPLFEKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 G N -0.404 108.405 108.800 0.017 0.000 2.200 2 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.268 2 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.268 2 G C 0.145 175.061 174.900 0.027 0.000 0.986 2 G CA 1.029 46.140 45.100 0.018 0.000 0.677 2 G HN 1.053 nan 8.290 nan 0.000 0.532 3 L N 0.594 121.836 121.223 0.032 0.000 2.295 3 L HA 0.462 4.802 4.340 -0.001 0.000 0.281 3 L C 0.793 177.697 176.870 0.056 0.000 1.018 3 L CA -0.902 53.963 54.840 0.042 0.000 0.841 3 L CB 1.224 43.302 42.059 0.031 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.803 124.358 120.500 0.092 0.000 2.389 4 R HA 0.172 4.512 4.340 -0.001 0.000 0.295 4 R C -1.609 174.743 176.300 0.088 0.000 1.075 4 R CA -1.576 54.597 56.100 0.122 0.000 1.005 4 R CB 0.707 31.151 30.300 0.241 0.000 0.987 4 R HN 0.293 nan 8.270 nan 0.000 0.452 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.604 177.864 177.300 -0.065 0.000 1.153 5 P CA 1.401 64.499 63.100 -0.004 0.000 0.858 5 P CB 0.222 31.918 31.700 -0.006 0.000 0.789 6 L N -4.176 116.974 121.223 -0.121 0.000 2.592 6 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 6 L C 1.156 177.552 176.870 -0.790 0.000 1.127 6 L CA 0.340 54.935 54.840 -0.409 0.000 0.884 6 L CB -0.191 41.580 42.059 -0.480 0.000 1.065 6 L HN -0.019 nan 8.230 nan 0.000 0.457 7 F N -0.890 119.060 119.950 -0.000 0.000 1.948 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.221 7 F C 2.062 177.862 175.800 -0.000 0.000 1.234 7 F CA -0.354 57.645 58.000 -0.000 0.000 1.301 7 F CB -0.080 38.920 39.000 -0.000 0.000 1.848 7 F HN -0.306 nan 8.300 nan 0.000 0.260 8 E N 0.936 121.262 120.200 0.211 0.000 2.097 8 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 8 E C 1.738 178.373 176.600 0.058 0.000 1.000 8 E CA 1.387 57.851 56.400 0.107 0.000 0.804 8 E CB -0.208 29.541 29.700 0.082 0.000 0.740 8 E HN 0.025 nan 8.360 nan 0.000 0.454 9 K N 0.550 120.976 120.400 0.043 0.000 2.209 9 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 9 K C 1.185 177.784 176.600 -0.002 0.000 1.048 9 K CA 1.297 57.593 56.287 0.014 0.000 0.940 9 K CB 0.023 32.525 32.500 0.003 0.000 0.729 9 K HN 0.238 nan 8.250 nan 0.000 0.451 10 K N -1.513 118.879 120.400 -0.014 0.000 2.478 10 K HA 0.260 4.580 4.320 -0.001 0.000 0.205 10 K C -0.047 176.548 176.600 -0.008 0.000 1.033 10 K CA 0.154 56.426 56.287 -0.025 0.000 1.091 10 K CB 0.678 33.140 32.500 -0.062 0.000 0.844 10 K HN -0.119 nan 8.250 nan 0.000 0.507 11 S N 0.583 116.295 115.700 0.019 0.000 3.614 11 S HA -0.128 4.342 4.470 -0.001 0.000 0.360 11 S C -0.270 174.358 174.600 0.047 0.000 1.023 11 S CA 0.272 58.493 58.200 0.035 0.000 1.114 11 S CB -1.350 61.863 63.200 0.021 0.000 0.907 11 S HN 0.464 nan 8.310 nan 0.000 0.470 12 L N 1.232 122.499 121.223 0.073 0.000 2.334 12 L HA 0.617 4.957 4.340 -0.001 0.000 0.276 12 L C 0.732 177.762 176.870 0.267 0.000 1.014 12 L CA -0.831 54.078 54.840 0.114 0.000 0.815 12 L CB 1.566 43.638 42.059 0.021 0.000 1.268 12 L HN 0.340 nan 8.230 nan 0.000 0.428 13 E N 2.111 122.445 120.200 0.224 0.000 2.601 13 E HA 0.616 4.965 4.350 -0.001 0.000 0.250 13 E C -0.549 176.157 176.600 0.178 0.000 1.099 13 E CA -0.902 55.600 56.400 0.171 0.000 0.968 13 E CB 1.666 31.408 29.700 0.070 0.000 1.290 13 E HN 0.222 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 4.170 4.170 -0.001 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