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 1e0f_1_A 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 0.000 174.995 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 0.522 109.326 108.800 0.006 0.000 2.196 2 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.268 2 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.268 2 G C -0.192 174.715 174.900 0.011 0.000 0.975 2 G CA 0.843 45.945 45.100 0.004 0.000 0.648 2 G HN 1.355 nan 8.290 nan 0.000 0.538 3 L N 1.281 122.516 121.223 0.019 0.000 2.297 3 L HA 0.396 4.736 4.340 -0.000 0.000 0.277 3 L C 0.963 177.861 176.870 0.048 0.000 1.040 3 L CA -0.872 53.987 54.840 0.032 0.000 0.867 3 L CB 0.893 42.969 42.059 0.028 0.000 1.244 3 L HN 0.102 nan 8.230 nan 0.000 0.433 4 R N 3.600 124.141 120.500 0.068 0.000 2.484 4 R HA 0.048 4.388 4.340 -0.000 0.000 0.293 4 R C -1.588 174.785 176.300 0.122 0.000 1.023 4 R CA -1.300 54.867 56.100 0.111 0.000 1.037 4 R CB 0.523 30.925 30.300 0.170 0.000 0.951 4 R HN 0.309 nan 8.270 nan 0.000 0.418 5 P HA -0.076 nan 4.420 nan 0.000 0.229 5 P C 0.547 177.875 177.300 0.047 0.000 1.160 5 P CA 0.505 63.640 63.100 0.058 0.000 0.777 5 P CB 0.306 32.030 31.700 0.040 0.000 0.814 6 L N -3.131 118.151 121.223 0.098 0.000 2.607 6 L HA 0.334 4.674 4.340 -0.000 0.000 0.228 6 L C 0.811 177.535 176.870 -0.245 0.000 1.123 6 L CA 0.966 55.791 54.840 -0.026 0.000 0.890 6 L CB -0.399 41.689 42.059 0.049 0.000 1.103 6 L HN -0.161 nan 8.230 nan 0.000 0.468 7 F N -2.140 117.810 119.950 -0.000 0.000 1.881 7 F HA 0.166 4.693 4.527 -0.000 0.000 0.233 7 F C 2.049 177.849 175.800 -0.000 0.000 1.186 7 F CA -0.120 57.880 58.000 -0.000 0.000 1.298 7 F CB -0.137 38.863 39.000 -0.000 0.000 1.756 7 F HN -0.259 nan 8.300 nan 0.000 0.431 8 E N 1.104 121.438 120.200 0.223 0.000 2.049 8 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 8 E C 1.787 178.428 176.600 0.068 0.000 1.007 8 E CA 1.735 58.204 56.400 0.114 0.000 0.809 8 E CB -0.187 29.563 29.700 0.083 0.000 0.749 8 E HN 0.085 nan 8.360 nan 0.000 0.450 9 K N 0.152 120.587 120.400 0.057 0.000 2.280 9 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 9 K C 1.175 177.782 176.600 0.011 0.000 1.047 9 K CA 0.923 57.227 56.287 0.029 0.000 0.942 9 K CB 0.163 32.678 32.500 0.024 0.000 0.739 9 K HN -0.050 nan 8.250 nan 0.000 0.457 10 K N -0.093 120.308 120.400 0.001 0.000 2.397 10 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 10 K C -0.547 176.041 176.600 -0.020 0.000 1.022 10 K CA 0.102 56.372 56.287 -0.029 0.000 1.141 10 K CB 0.702 33.155 32.500 -0.080 0.000 0.857 10 K HN -0.064 nan 8.250 nan 0.000 0.514 11 S N 1.149 116.855 115.700 0.010 0.000 3.628 11 S HA -0.158 4.312 4.470 -0.000 0.000 0.373 11 S C -0.237 174.375 174.600 0.020 0.000 0.968 11 S CA 0.518 58.729 58.200 0.020 0.000 1.215 11 S CB -1.377 61.829 63.200 0.009 0.000 0.912 11 S HN 0.324 nan 8.310 nan 0.000 0.495 12 L N 0.207 121.457 121.223 0.044 0.000 2.319 12 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 12 L C 0.684 177.662 176.870 0.180 0.000 1.011 12 L CA -0.708 54.165 54.840 0.056 0.000 0.818 12 L CB 1.684 43.694 42.059 -0.081 0.000 1.316 12 L HN 0.263 nan 8.230 nan 0.000 0.432 13 E N -0.513 119.787 120.200 0.165 0.000 2.450 13 E HA 0.659 5.009 4.350 -0.000 0.000 0.248 13 E C -0.045 176.686 176.600 0.219 0.000 0.930 13 E CA 0.106 56.607 56.400 0.168 0.000 0.854 13 E CB 2.277 32.029 29.700 0.086 0.000 1.355 13 E HN 0.745 nan 8.360 nan 0.000 0.402 14 G N -0.083 108.717 108.800 -0.001 0.000 3.914 14 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.187 14 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.187 14 G C 0.080 174.980 174.900 -0.001 0.000 0.927 14 G CA -0.316 44.784 45.100 -0.001 0.000 0.893 14 G HN 0.331 nan 8.290 nan 0.000 0.354 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535