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 1mu6_1_A 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.888 109.695 108.800 0.012 0.000 2.189 2 G HA2 -0.209 3.754 3.960 0.004 0.000 0.267 2 G HA3 -0.209 3.754 3.960 0.004 0.000 0.267 2 G C -0.285 174.626 174.900 0.019 0.000 0.975 2 G CA 0.748 45.855 45.100 0.011 0.000 0.644 2 G HN 1.362 nan 8.290 nan 0.000 0.537 3 L N 1.060 122.299 121.223 0.027 0.000 2.276 3 L HA 0.487 4.830 4.340 0.004 0.000 0.286 3 L C 0.833 177.736 176.870 0.055 0.000 1.024 3 L CA -0.905 53.959 54.840 0.039 0.000 0.826 3 L CB 1.226 43.304 42.059 0.032 0.000 1.211 3 L HN 0.077 nan 8.230 nan 0.000 0.422 4 R N 3.844 124.396 120.500 0.088 0.000 2.389 4 R HA 0.143 4.485 4.340 0.004 0.000 0.295 4 R C -1.587 174.784 176.300 0.119 0.000 1.075 4 R CA -1.527 54.651 56.100 0.130 0.000 1.005 4 R CB 0.671 31.106 30.300 0.225 0.000 0.987 4 R HN 0.305 nan 8.270 nan 0.000 0.452 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 0.635 177.928 177.300 -0.011 0.000 1.153 5 P CA 1.377 64.495 63.100 0.031 0.000 0.858 5 P CB 0.220 31.933 31.700 0.022 0.000 0.789 6 L N -4.046 117.162 121.223 -0.025 0.000 2.591 6 L HA 0.098 4.440 4.340 0.004 0.000 0.228 6 L C 1.182 177.681 176.870 -0.619 0.000 1.133 6 L CA 0.448 55.120 54.840 -0.280 0.000 0.880 6 L CB -0.223 41.636 42.059 -0.334 0.000 1.033 6 L HN -0.021 nan 8.230 nan 0.000 0.450 7 F N -0.874 119.076 119.950 -0.000 0.000 1.996 7 F HA 0.124 4.651 4.527 -0.000 0.000 0.222 7 F C 2.125 177.925 175.800 -0.000 0.000 1.203 7 F CA -0.313 57.687 58.000 -0.000 0.000 1.296 7 F CB -0.253 38.747 39.000 -0.000 0.000 1.782 7 F HN -0.309 nan 8.300 nan 0.000 0.334 8 E N 1.102 121.431 120.200 0.215 0.000 2.097 8 E HA -0.180 4.173 4.350 0.004 0.000 0.196 8 E C 1.805 178.441 176.600 0.061 0.000 1.000 8 E CA 1.400 57.866 56.400 0.109 0.000 0.804 8 E CB -0.189 29.561 29.700 0.083 0.000 0.740 8 E HN 0.102 nan 8.360 nan 0.000 0.454 9 K N 0.433 120.863 120.400 0.050 0.000 2.209 9 K HA -0.094 4.229 4.320 0.004 0.000 0.204 9 K C 1.340 177.941 176.600 0.003 0.000 1.048 9 K CA 1.046 57.346 56.287 0.021 0.000 0.940 9 K CB 0.020 32.529 32.500 0.014 0.000 0.729 9 K HN 0.154 nan 8.250 nan 0.000 0.451 10 K N -0.100 120.295 120.400 -0.009 0.000 2.358 10 K HA 0.078 4.401 4.320 0.004 0.000 0.200 10 K C 0.228 176.820 176.600 -0.012 0.000 1.030 10 K CA -0.001 56.269 56.287 -0.029 0.000 1.097 10 K CB 0.619 33.074 32.500 -0.075 0.000 0.862 10 K HN -0.080 nan 8.250 nan 0.000 0.534 11 S N 1.014 116.723 115.700 0.015 0.000 3.698 11 S HA -0.132 4.341 4.470 0.004 0.000 0.338 11 S C -0.273 174.348 174.600 0.035 0.000 1.089 11 S CA 0.227 58.444 58.200 0.028 0.000 0.991 11 S CB -1.366 61.843 63.200 0.015 0.000 0.909 11 S HN 0.260 nan 8.310 nan 0.000 0.485 12 L N 1.173 122.427 121.223 0.052 0.000 2.334 12 L HA 0.645 4.987 4.340 0.004 0.000 0.273 12 L C 0.720 177.728 176.870 0.230 0.000 1.013 12 L CA -0.875 54.009 54.840 0.075 0.000 0.816 12 L CB 1.589 43.623 42.059 -0.041 0.000 1.278 12 L HN 0.338 nan 8.230 nan 0.000 0.431 13 E N 1.777 122.110 120.200 0.222 0.000 2.819 13 E HA 0.788 5.140 4.350 0.004 0.000 0.241 13 E C -0.525 176.238 176.600 0.271 0.000 0.987 13 E CA -0.675 55.856 56.400 0.219 0.000 1.024 13 E CB 1.492 31.249 29.700 0.095 0.000 1.448 13 E HN 0.408 nan 8.360 nan 0.000 0.484 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494