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_D 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 0.000 174.994 174.990 0.006 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.742 27.740 0.003 0.000 2.134 2 G N 0.639 109.440 108.800 0.002 0.000 2.477 2 G HA2 -0.168 3.792 3.960 0.001 0.000 0.310 2 G HA3 -0.168 3.792 3.960 0.001 0.000 0.310 2 G C -0.318 174.584 174.900 0.003 0.000 0.876 2 G CA 1.270 46.369 45.100 -0.003 0.000 0.929 2 G HN 1.089 nan 8.290 nan 0.000 0.507 3 L N -0.219 121.014 121.223 0.017 0.000 2.401 3 L HA 0.352 4.692 4.340 0.001 0.000 0.263 3 L C 0.724 177.631 176.870 0.061 0.000 1.004 3 L CA -0.859 54.002 54.840 0.034 0.000 0.881 3 L CB 1.286 43.364 42.059 0.031 0.000 1.219 3 L HN 0.066 nan 8.230 nan 0.000 0.441 4 R N 3.358 123.914 120.500 0.094 0.000 2.399 4 R HA 0.061 4.401 4.340 0.001 0.000 0.324 4 R C -1.530 174.882 176.300 0.187 0.000 1.030 4 R CA -1.438 54.772 56.100 0.182 0.000 0.984 4 R CB 0.454 30.942 30.300 0.315 0.000 0.961 4 R HN 0.283 nan 8.270 nan 0.000 0.433 5 P HA -0.175 nan 4.420 nan 0.000 0.217 5 P C 0.117 177.430 177.300 0.022 0.000 1.148 5 P CA 1.227 64.361 63.100 0.057 0.000 0.834 5 P CB 0.248 31.971 31.700 0.038 0.000 0.783 6 L N -3.241 117.990 121.223 0.013 0.000 2.912 6 L HA 0.295 4.636 4.340 0.001 0.000 0.240 6 L C 0.374 176.924 176.870 -0.533 0.000 1.262 6 L CA 0.634 55.341 54.840 -0.221 0.000 1.058 6 L CB -0.621 41.264 42.059 -0.289 0.000 1.383 6 L HN -0.086 nan 8.230 nan 0.000 0.512 7 F N -2.091 117.859 119.950 -0.000 0.000 1.948 7 F HA 0.083 4.610 4.527 -0.000 0.000 0.226 7 F C 1.692 177.492 175.800 -0.000 0.000 1.289 7 F CA -0.483 57.517 58.000 -0.000 0.000 1.177 7 F CB 0.056 39.056 39.000 -0.000 0.000 2.086 7 F HN -0.244 nan 8.300 nan 0.000 0.104 8 E N 0.733 121.100 120.200 0.278 0.000 2.187 8 E HA -0.220 4.130 4.350 0.001 0.000 0.199 8 E C 1.443 178.094 176.600 0.085 0.000 1.004 8 E CA 1.768 58.246 56.400 0.131 0.000 0.813 8 E CB -0.179 29.571 29.700 0.084 0.000 0.736 8 E HN 0.191 nan 8.360 nan 0.000 0.468 9 K N -0.471 119.978 120.400 0.082 0.000 2.361 9 K HA 0.157 4.478 4.320 0.001 0.000 0.194 9 K C 0.465 177.082 176.600 0.028 0.000 1.032 9 K CA 0.385 56.700 56.287 0.046 0.000 1.048 9 K CB 0.542 33.066 32.500 0.040 0.000 0.842 9 K HN -0.131 nan 8.250 nan 0.000 0.526 10 K N 0.094 120.509 120.400 0.025 0.000 2.676 10 K HA 0.213 4.534 4.320 0.001 0.000 0.205 10 K C -1.083 175.516 176.600 -0.001 0.000 1.084 10 K CA -0.089 56.196 56.287 -0.003 0.000 1.057 10 K CB 1.235 33.714 32.500 -0.035 0.000 0.791 10 K HN -0.084 nan 8.250 nan 0.000 0.484 11 S N 1.297 117.015 115.700 0.029 0.000 3.688 11 S HA -0.188 4.283 4.470 0.001 0.000 0.729 11 S C -0.594 174.030 174.600 0.041 0.000 0.940 11 S CA 0.660 58.884 58.200 0.040 0.000 1.261 11 S CB -0.488 62.726 63.200 0.023 0.000 1.528 11 S HN 0.505 nan 8.310 nan 0.000 0.497 12 L N 1.556 122.838 121.223 0.099 0.000 3.119 12 L HA 0.257 4.597 4.340 0.001 0.000 0.242 12 L C -0.435 176.612 176.870 0.294 0.000 0.978 12 L CA -0.714 54.200 54.840 0.124 0.000 1.065 12 L CB 0.851 42.916 42.059 0.011 0.000 1.502 12 L HN 0.704 nan 8.230 nan 0.000 0.405 13 E N -0.470 119.903 120.200 0.288 0.000 2.762 13 E HA 0.682 5.033 4.350 0.001 0.000 0.193 13 E C -0.603 176.269 176.600 0.453 0.000 0.700 13 E CA -0.462 56.110 56.400 0.287 0.000 1.196 13 E CB 0.992 30.765 29.700 0.123 0.000 1.804 13 E HN 0.668 nan 8.360 nan 0.000 0.381 14 G N -0.179 108.621 108.800 -0.001 0.000 2.568 14 G HA2 0.523 4.484 3.960 0.001 0.000 0.313 14 G HA3 0.523 4.484 3.960 0.001 0.000 0.313 14 G C -0.959 173.940 174.900 -0.000 0.000 1.227 14 G CA -0.432 44.667 45.100 -0.001 0.000 0.979 14 G HN 0.251 nan 8.290 nan 0.000 0.486 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 0.001 0.000 0.208 15 R CA 0.000 56.100 56.100 0.001 0.000 0.921 15 R CB 0.000 30.301 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535