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 1nu7_1_E 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 0.000 175.002 174.990 0.019 0.000 1.270 1 C CA 0.000 59.028 59.018 0.016 0.000 1.963 1 C CB 0.000 27.747 27.740 0.012 0.000 2.134 2 G N 1.146 109.960 108.800 0.022 0.000 2.189 2 G HA2 -0.202 3.758 3.960 0.000 0.000 0.267 2 G HA3 -0.202 3.758 3.960 0.000 0.000 0.267 2 G C -0.284 174.637 174.900 0.034 0.000 0.975 2 G CA 0.727 45.842 45.100 0.025 0.000 0.644 2 G HN 1.362 nan 8.290 nan 0.000 0.537 3 L N 0.760 122.006 121.223 0.038 0.000 2.280 3 L HA 0.551 4.891 4.340 0.000 0.000 0.287 3 L C 0.544 177.453 176.870 0.064 0.000 1.023 3 L CA -1.039 53.830 54.840 0.049 0.000 0.819 3 L CB 1.335 43.417 42.059 0.039 0.000 1.212 3 L HN 0.076 nan 8.230 nan 0.000 0.420 4 R N 3.968 124.528 120.500 0.099 0.000 2.298 4 R HA 0.201 4.541 4.340 0.000 0.000 0.310 4 R C -1.679 174.689 176.300 0.113 0.000 1.068 4 R CA -1.422 54.760 56.100 0.136 0.000 0.957 4 R CB 0.311 30.757 30.300 0.244 0.000 1.003 4 R HN 0.296 nan 8.270 nan 0.000 0.454 5 P HA -0.208 nan 4.420 nan 0.000 0.216 5 P C 0.547 177.821 177.300 -0.044 0.000 1.154 5 P CA 1.138 64.246 63.100 0.013 0.000 0.865 5 P CB 0.213 31.918 31.700 0.009 0.000 0.789 6 L N -3.780 117.392 121.223 -0.084 0.000 2.591 6 L HA 0.161 4.501 4.340 0.000 0.000 0.228 6 L C 1.231 177.639 176.870 -0.770 0.000 1.133 6 L CA 1.083 55.704 54.840 -0.366 0.000 0.880 6 L CB -0.959 40.856 42.059 -0.407 0.000 1.033 6 L HN -0.090 nan 8.230 nan 0.000 0.450 7 F N -1.447 118.505 119.950 0.003 0.000 1.996 7 F HA 0.149 4.676 4.527 0.000 0.000 0.222 7 F C 2.114 177.917 175.800 0.005 0.000 1.203 7 F CA -0.226 57.776 58.000 0.004 0.000 1.296 7 F CB -0.362 38.640 39.000 0.004 0.000 1.782 7 F HN -0.245 nan 8.300 nan 0.000 0.334 8 E N 1.122 121.450 120.200 0.214 0.000 2.049 8 E HA -0.210 4.140 4.350 0.000 0.000 0.198 8 E C 1.705 178.342 176.600 0.062 0.000 1.007 8 E CA 1.819 58.287 56.400 0.113 0.000 0.809 8 E CB -0.323 29.432 29.700 0.092 0.000 0.749 8 E HN 0.249 nan 8.360 nan 0.000 0.450 9 K N 0.075 120.502 120.400 0.046 0.000 2.442 9 K HA -0.072 4.248 4.320 0.000 0.000 0.198 9 K C 1.108 177.706 176.600 -0.004 0.000 1.044 9 K CA 0.872 57.169 56.287 0.017 0.000 0.948 9 K CB 0.083 32.589 32.500 0.010 0.000 0.762 9 K HN -0.008 nan 8.250 nan 0.000 0.472 10 K N -0.259 120.131 120.400 -0.017 0.000 2.413 10 K HA 0.161 4.481 4.320 0.000 0.000 0.204 10 K C -0.324 176.267 176.600 -0.016 0.000 1.041 10 K CA -0.015 56.250 56.287 -0.038 0.000 1.082 10 K CB 1.032 33.475 32.500 -0.094 0.000 0.871 10 K HN -0.134 nan 8.250 nan 0.000 0.535 11 S N 1.149 116.857 115.700 0.014 0.000 3.682 11 S HA -0.151 4.319 4.470 0.000 0.000 0.354 11 S C -0.350 174.273 174.600 0.038 0.000 1.034 11 S CA 0.524 58.742 58.200 0.029 0.000 1.084 11 S CB -1.318 61.892 63.200 0.017 0.000 0.903 11 S HN 0.308 nan 8.310 nan 0.000 0.470 12 L N 0.678 121.938 121.223 0.062 0.000 2.365 12 L HA 0.545 4.885 4.340 0.000 0.000 0.273 12 L C 0.724 177.741 176.870 0.245 0.000 1.000 12 L CA -0.701 54.196 54.840 0.096 0.000 0.819 12 L CB 1.490 43.540 42.059 -0.015 0.000 1.284 12 L HN 0.209 nan 8.230 nan 0.000 0.418 13 E N 1.881 122.206 120.200 0.207 0.000 2.700 13 E HA 0.668 5.018 4.350 0.000 0.000 0.253 13 E C -1.430 175.290 176.600 0.200 0.000 1.175 13 E CA -0.650 55.855 56.400 0.175 0.000 1.010 13 E CB 1.561 31.307 29.700 0.077 0.000 1.284 13 E HN 0.420 nan 8.360 nan 0.000 0.557 14 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 14 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 14 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758