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 1nrr_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.747 27.740 0.011 0.000 2.134 2 G N 1.495 110.307 108.800 0.021 0.000 2.175 2 G HA2 -0.206 3.757 3.960 0.004 0.000 0.265 2 G HA3 -0.206 3.757 3.960 0.004 0.000 0.265 2 G C -0.298 174.622 174.900 0.033 0.000 0.979 2 G CA 0.763 45.877 45.100 0.024 0.000 0.663 2 G HN 1.438 nan 8.290 nan 0.000 0.533 3 L N 0.979 122.224 121.223 0.037 0.000 2.301 3 L HA 0.474 4.816 4.340 0.004 0.000 0.278 3 L C 0.799 177.707 176.870 0.063 0.000 1.022 3 L CA -0.915 53.954 54.840 0.049 0.000 0.854 3 L CB 1.121 43.203 42.059 0.039 0.000 1.226 3 L HN 0.086 nan 8.230 nan 0.000 0.429 4 R N 3.895 124.452 120.500 0.095 0.000 2.401 4 R HA 0.132 4.474 4.340 0.004 0.000 0.299 4 R C -1.452 174.912 176.300 0.107 0.000 1.064 4 R CA -1.524 54.654 56.100 0.130 0.000 1.000 4 R CB 0.397 30.835 30.300 0.230 0.000 0.973 4 R HN 0.312 nan 8.270 nan 0.000 0.438 5 P HA -0.209 nan 4.420 nan 0.000 0.216 5 P C 0.651 177.933 177.300 -0.029 0.000 1.154 5 P CA 1.510 64.621 63.100 0.018 0.000 0.865 5 P CB 0.151 31.857 31.700 0.009 0.000 0.789 6 L N -4.285 116.891 121.223 -0.077 0.000 2.592 6 L HA 0.148 4.491 4.340 0.004 0.000 0.227 6 L C 1.406 177.926 176.870 -0.583 0.000 1.127 6 L CA 0.302 54.938 54.840 -0.339 0.000 0.884 6 L CB -0.265 41.502 42.059 -0.488 0.000 1.065 6 L HN -0.087 nan 8.230 nan 0.000 0.457 7 F N -0.654 119.299 119.950 0.004 0.000 1.939 7 F HA 0.139 4.666 4.527 0.001 0.000 0.225 7 F C 2.146 177.948 175.800 0.005 0.000 1.213 7 F CA -0.229 57.773 58.000 0.004 0.000 1.303 7 F CB -0.273 38.730 39.000 0.004 0.000 1.808 7 F HN -0.285 nan 8.300 nan 0.000 0.329 8 E N 1.022 121.357 120.200 0.225 0.000 2.048 8 E HA -0.230 4.122 4.350 0.004 0.000 0.202 8 E C 1.849 178.493 176.600 0.072 0.000 1.021 8 E CA 1.732 58.203 56.400 0.118 0.000 0.825 8 E CB -0.284 29.470 29.700 0.091 0.000 0.756 8 E HN 0.003 nan 8.360 nan 0.000 0.454 9 K N 0.399 120.834 120.400 0.057 0.000 2.173 9 K HA -0.138 4.184 4.320 0.004 0.000 0.207 9 K C 1.335 177.942 176.600 0.012 0.000 1.046 9 K CA 1.411 57.715 56.287 0.028 0.000 0.929 9 K CB -0.006 32.505 32.500 0.019 0.000 0.720 9 K HN 0.014 nan 8.250 nan 0.000 0.453 10 K N -1.124 119.280 120.400 0.006 0.000 2.374 10 K HA 0.162 4.484 4.320 0.004 0.000 0.202 10 K C -0.030 176.573 176.600 0.006 0.000 1.040 10 K CA 0.260 56.539 56.287 -0.012 0.000 1.085 10 K CB 0.869 33.337 32.500 -0.054 0.000 0.873 10 K HN 0.009 nan 8.250 nan 0.000 0.539 11 S N 0.992 116.711 115.700 0.032 0.000 3.698 11 S HA -0.139 4.334 4.470 0.004 0.000 0.338 11 S C -0.297 174.337 174.600 0.057 0.000 1.089 11 S CA 0.234 58.460 58.200 0.044 0.000 0.991 11 S CB -1.344 61.873 63.200 0.027 0.000 0.909 11 S HN 0.248 nan 8.310 nan 0.000 0.485 12 L N 1.401 122.678 121.223 0.088 0.000 2.325 12 L HA 0.622 4.965 4.340 0.004 0.000 0.278 12 L C 0.776 177.819 176.870 0.289 0.000 1.023 12 L CA -0.839 54.082 54.840 0.135 0.000 0.811 12 L CB 1.408 43.495 42.059 0.047 0.000 1.249 12 L HN 0.311 nan 8.230 nan 0.000 0.431 13 E N 1.404 121.746 120.200 0.236 0.000 2.601 13 E HA 0.635 4.987 4.350 0.004 0.000 0.250 13 E C -1.526 175.172 176.600 0.163 0.000 1.099 13 E CA -0.718 55.779 56.400 0.161 0.000 0.968 13 E CB 1.543 31.281 29.700 0.063 0.000 1.290 13 E HN 0.296 nan 8.360 nan 0.000 0.505 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758