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 3dd2_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.904 109.713 108.800 0.015 0.000 2.175 2 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.265 2 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.265 2 G C -0.425 174.489 174.900 0.023 0.000 0.979 2 G CA 0.763 45.872 45.100 0.015 0.000 0.663 2 G HN 1.306 nan 8.290 nan 0.000 0.533 3 L N 1.034 122.275 121.223 0.030 0.000 2.277 3 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 3 L C 0.980 177.886 176.870 0.061 0.000 1.028 3 L CA -0.889 53.977 54.840 0.043 0.000 0.835 3 L CB 1.023 43.102 42.059 0.034 0.000 1.215 3 L HN 0.191 nan 8.230 nan 0.000 0.425 4 R N 4.580 125.138 120.500 0.097 0.000 2.489 4 R HA 0.108 4.448 4.340 -0.000 0.000 0.287 4 R C -1.345 175.025 176.300 0.118 0.000 1.053 4 R CA -1.297 54.888 56.100 0.142 0.000 1.036 4 R CB 0.413 30.874 30.300 0.268 0.000 0.966 4 R HN 0.343 nan 8.270 nan 0.000 0.432 5 P HA -0.169 nan 4.420 nan 0.000 0.215 5 P C 0.600 177.877 177.300 -0.039 0.000 1.153 5 P CA 1.058 64.169 63.100 0.018 0.000 0.853 5 P CB 0.243 31.950 31.700 0.011 0.000 0.788 6 L N -3.301 117.874 121.223 -0.080 0.000 2.612 6 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 6 L C 0.907 177.316 176.870 -0.768 0.000 1.140 6 L CA 0.996 55.614 54.840 -0.370 0.000 0.896 6 L CB -1.049 40.747 42.059 -0.439 0.000 1.065 6 L HN -0.083 nan 8.230 nan 0.000 0.447 7 F N -1.743 118.207 119.950 -0.000 0.000 1.921 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.221 7 F C 1.998 177.798 175.800 -0.000 0.000 1.250 7 F CA -0.326 57.674 58.000 -0.000 0.000 1.296 7 F CB -0.200 38.800 39.000 -0.000 0.000 1.897 7 F HN -0.258 nan 8.300 nan 0.000 0.209 8 E N 1.069 121.407 120.200 0.230 0.000 2.130 8 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 8 E C 1.692 178.331 176.600 0.066 0.000 0.998 8 E CA 1.634 58.103 56.400 0.115 0.000 0.806 8 E CB -0.245 29.507 29.700 0.087 0.000 0.738 8 E HN 0.283 nan 8.360 nan 0.000 0.459 9 K N 0.068 120.499 120.400 0.053 0.000 2.217 9 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 9 K C 1.261 177.862 176.600 0.002 0.000 1.051 9 K CA 0.830 57.130 56.287 0.021 0.000 0.952 9 K CB 0.118 32.626 32.500 0.014 0.000 0.736 9 K HN -0.051 nan 8.250 nan 0.000 0.453 10 K N 0.308 120.700 120.400 -0.013 0.000 2.437 10 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 10 K C -0.183 176.408 176.600 -0.014 0.000 1.026 10 K CA -0.005 56.261 56.287 -0.035 0.000 1.153 10 K CB 0.694 33.140 32.500 -0.090 0.000 0.863 10 K HN -0.092 nan 8.250 nan 0.000 0.502 11 S N 0.997 116.706 115.700 0.015 0.000 3.477 11 S HA -0.160 4.310 4.470 -0.000 0.000 0.357 11 S C -0.021 174.604 174.600 0.041 0.000 1.083 11 S CA 0.590 58.808 58.200 0.030 0.000 1.042 11 S CB -1.195 62.016 63.200 0.017 0.000 0.911 11 S HN 0.323 nan 8.310 nan 0.000 0.490 12 L N 0.376 121.635 121.223 0.060 0.000 2.332 12 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 12 L C 0.678 177.697 176.870 0.247 0.000 1.016 12 L CA -0.706 54.190 54.840 0.094 0.000 0.809 12 L CB 1.347 43.398 42.059 -0.013 0.000 1.280 12 L HN 0.456 nan 8.230 nan 0.000 0.447 13 E N -0.324 120.031 120.200 0.259 0.000 2.549 13 E HA 0.576 4.926 4.350 -0.000 0.000 0.200 13 E C -1.450 175.290 176.600 0.234 0.000 0.732 13 E CA -0.595 55.942 56.400 0.229 0.000 0.987 13 E CB 1.906 31.662 29.700 0.094 0.000 1.810 13 E HN 0.552 nan 8.360 nan 0.000 0.377 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683