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 1a5g_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 0.000 174.997 174.990 0.012 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 1.595 110.403 108.800 0.013 0.000 2.175 2 G HA2 -0.216 3.747 3.960 0.005 0.000 0.265 2 G HA3 -0.216 3.747 3.960 0.005 0.000 0.265 2 G C -0.280 174.633 174.900 0.022 0.000 0.979 2 G CA 0.809 45.916 45.100 0.013 0.000 0.663 2 G HN 1.403 nan 8.290 nan 0.000 0.533 3 L N 0.768 122.008 121.223 0.028 0.000 2.276 3 L HA 0.475 4.818 4.340 0.005 0.000 0.286 3 L C 0.965 177.869 176.870 0.057 0.000 1.024 3 L CA -0.849 54.015 54.840 0.040 0.000 0.826 3 L CB 1.208 43.286 42.059 0.032 0.000 1.211 3 L HN 0.061 nan 8.230 nan 0.000 0.422 4 R N 4.041 124.595 120.500 0.090 0.000 2.347 4 R HA 0.122 4.465 4.340 0.005 0.000 0.304 4 R C -1.436 174.936 176.300 0.120 0.000 1.072 4 R CA -1.523 54.659 56.100 0.136 0.000 0.980 4 R CB 0.775 31.218 30.300 0.239 0.000 0.986 4 R HN 0.316 nan 8.270 nan 0.000 0.448 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 0.566 177.856 177.300 -0.016 0.000 1.154 5 P CA 1.177 64.294 63.100 0.029 0.000 0.865 5 P CB 0.253 31.965 31.700 0.019 0.000 0.789 6 L N -3.827 117.366 121.223 -0.050 0.000 2.628 6 L HA 0.239 4.582 4.340 0.005 0.000 0.229 6 L C 1.097 177.535 176.870 -0.720 0.000 1.137 6 L CA 0.732 55.362 54.840 -0.349 0.000 0.909 6 L CB -1.044 40.758 42.059 -0.427 0.000 1.137 6 L HN -0.095 nan 8.230 nan 0.000 0.470 7 F N -1.220 118.730 119.950 -0.000 0.000 1.963 7 F HA 0.150 4.677 4.527 -0.000 0.000 0.218 7 F C 2.057 177.857 175.800 -0.000 0.000 1.249 7 F CA -0.310 57.690 58.000 -0.000 0.000 1.294 7 F CB -0.243 38.757 39.000 -0.000 0.000 1.877 7 F HN -0.238 nan 8.300 nan 0.000 0.210 8 E N 1.174 121.495 120.200 0.202 0.000 2.086 8 E HA -0.222 4.131 4.350 0.005 0.000 0.200 8 E C 1.679 178.313 176.600 0.057 0.000 1.012 8 E CA 1.866 58.328 56.400 0.103 0.000 0.812 8 E CB -0.307 29.441 29.700 0.080 0.000 0.743 8 E HN 0.274 nan 8.360 nan 0.000 0.453 9 K N -0.005 120.422 120.400 0.045 0.000 2.362 9 K HA -0.048 4.275 4.320 0.005 0.000 0.200 9 K C 1.417 178.017 176.600 -0.001 0.000 1.046 9 K CA 0.830 57.128 56.287 0.018 0.000 0.952 9 K CB 0.096 32.604 32.500 0.013 0.000 0.753 9 K HN 0.017 nan 8.250 nan 0.000 0.466 10 K N -0.329 120.064 120.400 -0.013 0.000 2.374 10 K HA 0.074 4.396 4.320 0.005 0.000 0.202 10 K C 0.228 176.820 176.600 -0.014 0.000 1.040 10 K CA 0.060 56.328 56.287 -0.032 0.000 1.085 10 K CB 0.949 33.401 32.500 -0.081 0.000 0.873 10 K HN -0.077 nan 8.250 nan 0.000 0.539 11 S N 1.079 116.786 115.700 0.011 0.000 3.698 11 S HA -0.140 4.333 4.470 0.005 0.000 0.338 11 S C -0.198 174.420 174.600 0.030 0.000 1.089 11 S CA 0.203 58.418 58.200 0.025 0.000 0.991 11 S CB -1.473 61.737 63.200 0.016 0.000 0.909 11 S HN 0.240 nan 8.310 nan 0.000 0.485 12 L N 1.102 122.349 121.223 0.040 0.000 2.334 12 L HA 0.636 4.978 4.340 0.005 0.000 0.275 12 L C 0.847 177.836 176.870 0.198 0.000 1.036 12 L CA -0.781 54.098 54.840 0.065 0.000 0.807 12 L CB 1.401 43.431 42.059 -0.047 0.000 1.231 12 L HN 0.362 nan 8.230 nan 0.000 0.438 13 E N 1.031 121.346 120.200 0.192 0.000 2.568 13 E HA 0.404 4.756 4.350 0.005 0.000 0.242 13 E C -0.349 176.387 176.600 0.225 0.000 0.945 13 E CA -1.079 55.433 56.400 0.186 0.000 0.918 13 E CB 1.297 31.051 29.700 0.089 0.000 1.386 13 E HN 0.371 nan 8.360 nan 0.000 0.426 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.005 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