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 1a3b_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.014 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 0.009 0.000 2.134 2 G N 1.591 110.401 108.800 0.016 0.000 2.162 2 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.260 2 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.260 2 G C -0.328 174.588 174.900 0.026 0.000 0.976 2 G CA 0.613 45.723 45.100 0.017 0.000 0.655 2 G HN 1.415 nan 8.290 nan 0.000 0.533 3 L N 1.045 122.286 121.223 0.031 0.000 2.295 3 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 3 L C 0.903 177.806 176.870 0.055 0.000 1.018 3 L CA -0.908 53.956 54.840 0.041 0.000 0.841 3 L CB 1.136 43.214 42.059 0.031 0.000 1.218 3 L HN 0.079 nan 8.230 nan 0.000 0.424 4 R N 3.686 124.239 120.500 0.089 0.000 2.442 4 R HA 0.115 4.454 4.340 -0.001 0.000 0.291 4 R C -1.558 174.795 176.300 0.088 0.000 1.069 4 R CA -1.443 54.731 56.100 0.123 0.000 1.022 4 R CB 0.677 31.121 30.300 0.241 0.000 0.976 4 R HN 0.292 nan 8.270 nan 0.000 0.443 5 P HA -0.125 nan 4.420 nan 0.000 0.218 5 P C 0.515 177.783 177.300 -0.054 0.000 1.149 5 P CA 1.273 64.372 63.100 -0.001 0.000 0.817 5 P CB 0.271 31.967 31.700 -0.007 0.000 0.785 6 L N -3.960 117.198 121.223 -0.108 0.000 2.607 6 L HA 0.170 4.509 4.340 -0.001 0.000 0.228 6 L C 0.994 177.396 176.870 -0.779 0.000 1.123 6 L CA 0.282 54.884 54.840 -0.397 0.000 0.890 6 L CB -0.157 41.602 42.059 -0.500 0.000 1.103 6 L HN -0.039 nan 8.230 nan 0.000 0.468 7 F N -0.863 119.087 119.950 -0.000 0.000 1.948 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.221 7 F C 2.085 177.885 175.800 -0.000 0.000 1.234 7 F CA -0.259 57.741 58.000 -0.000 0.000 1.301 7 F CB -0.151 38.849 39.000 -0.000 0.000 1.848 7 F HN -0.297 nan 8.300 nan 0.000 0.260 8 E N 1.014 121.339 120.200 0.209 0.000 2.085 8 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 8 E C 1.833 178.469 176.600 0.060 0.000 0.994 8 E CA 1.587 58.051 56.400 0.107 0.000 0.801 8 E CB -0.216 29.533 29.700 0.082 0.000 0.743 8 E HN 0.218 nan 8.360 nan 0.000 0.453 9 K N 0.547 120.975 120.400 0.046 0.000 2.209 9 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 9 K C 1.174 177.774 176.600 0.001 0.000 1.048 9 K CA 1.260 57.557 56.287 0.017 0.000 0.940 9 K CB 0.134 32.637 32.500 0.006 0.000 0.729 9 K HN -0.051 nan 8.250 nan 0.000 0.451 10 K N -0.577 119.818 120.400 -0.008 0.000 2.358 10 K HA 0.094 4.414 4.320 -0.001 0.000 0.200 10 K C 0.103 176.702 176.600 -0.003 0.000 1.030 10 K CA 0.268 56.540 56.287 -0.024 0.000 1.097 10 K CB 0.915 33.373 32.500 -0.070 0.000 0.862 10 K HN 0.038 nan 8.250 nan 0.000 0.534 11 S N 1.071 116.785 115.700 0.023 0.000 3.749 11 S HA -0.135 4.335 4.470 -0.001 0.000 0.348 11 S C -0.312 174.319 174.600 0.052 0.000 1.045 11 S CA 0.197 58.420 58.200 0.038 0.000 1.051 11 S CB -1.280 61.933 63.200 0.023 0.000 0.898 11 S HN 0.253 nan 8.310 nan 0.000 0.472 12 L N 1.153 122.425 121.223 0.081 0.000 2.334 12 L HA 0.614 4.954 4.340 -0.001 0.000 0.276 12 L C 0.718 177.757 176.870 0.281 0.000 1.014 12 L CA -0.756 54.160 54.840 0.127 0.000 0.815 12 L CB 1.632 43.714 42.059 0.038 0.000 1.268 12 L HN 0.352 nan 8.230 nan 0.000 0.428 13 E N 2.267 122.605 120.200 0.230 0.000 2.601 13 E HA 0.627 4.977 4.350 -0.001 0.000 0.250 13 E C -0.797 175.899 176.600 0.160 0.000 1.099 13 E CA -0.756 55.744 56.400 0.167 0.000 0.968 13 E CB 2.339 32.079 29.700 0.068 0.000 1.290 13 E HN 0.480 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.567 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494