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 1dit_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 0.000 174.996 174.990 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 1.360 110.167 108.800 0.011 0.000 2.168 2 G HA2 -0.188 3.774 3.960 0.004 0.000 0.257 2 G HA3 -0.188 3.774 3.960 0.004 0.000 0.257 2 G C -0.371 174.540 174.900 0.018 0.000 0.997 2 G CA 0.694 45.800 45.100 0.010 0.000 0.708 2 G HN 1.442 nan 8.290 nan 0.000 0.520 3 L N 0.453 121.692 121.223 0.025 0.000 2.366 3 L HA 0.456 4.799 4.340 0.004 0.000 0.266 3 L C 0.698 177.599 176.870 0.052 0.000 1.010 3 L CA -0.956 53.906 54.840 0.037 0.000 0.879 3 L CB 1.248 43.325 42.059 0.029 0.000 1.228 3 L HN 0.072 nan 8.230 nan 0.000 0.439 4 R N 3.719 124.267 120.500 0.080 0.000 2.401 4 R HA 0.106 4.449 4.340 0.004 0.000 0.299 4 R C -1.355 175.014 176.300 0.115 0.000 1.064 4 R CA -1.323 54.848 56.100 0.118 0.000 1.000 4 R CB 0.539 30.955 30.300 0.195 0.000 0.973 4 R HN 0.295 nan 8.270 nan 0.000 0.438 5 P HA -0.193 nan 4.420 nan 0.000 0.216 5 P C 0.542 177.844 177.300 0.003 0.000 1.150 5 P CA 1.435 64.556 63.100 0.035 0.000 0.843 5 P CB 0.196 31.910 31.700 0.024 0.000 0.787 6 L N -3.901 117.322 121.223 -0.001 0.000 2.628 6 L HA 0.186 4.529 4.340 0.004 0.000 0.229 6 L C 1.278 177.847 176.870 -0.500 0.000 1.137 6 L CA 0.188 54.893 54.840 -0.225 0.000 0.909 6 L CB -0.169 41.710 42.059 -0.299 0.000 1.137 6 L HN -0.094 nan 8.230 nan 0.000 0.470 7 F N -0.840 119.110 119.950 -0.000 0.000 1.948 7 F HA 0.126 4.653 4.527 -0.000 0.000 0.221 7 F C 2.105 177.905 175.800 -0.000 0.000 1.234 7 F CA -0.233 57.767 58.000 -0.000 0.000 1.301 7 F CB -0.085 38.915 39.000 -0.000 0.000 1.848 7 F HN -0.294 nan 8.300 nan 0.000 0.260 8 E N 1.070 121.396 120.200 0.211 0.000 2.049 8 E HA -0.213 4.140 4.350 0.004 0.000 0.198 8 E C 1.784 178.422 176.600 0.064 0.000 1.007 8 E CA 1.756 58.220 56.400 0.106 0.000 0.809 8 E CB -0.236 29.511 29.700 0.079 0.000 0.749 8 E HN 0.170 nan 8.360 nan 0.000 0.450 9 K N -0.013 120.420 120.400 0.055 0.000 2.286 9 K HA -0.138 4.184 4.320 0.004 0.000 0.203 9 K C 1.245 177.850 176.600 0.008 0.000 1.045 9 K CA 1.215 57.517 56.287 0.025 0.000 0.935 9 K CB 0.073 32.585 32.500 0.020 0.000 0.737 9 K HN -0.024 nan 8.250 nan 0.000 0.460 10 K N -1.019 119.380 120.400 -0.001 0.000 2.402 10 K HA 0.136 4.459 4.320 0.004 0.000 0.204 10 K C 0.072 176.668 176.600 -0.006 0.000 1.056 10 K CA 0.062 56.337 56.287 -0.020 0.000 1.069 10 K CB 1.174 33.638 32.500 -0.062 0.000 0.888 10 K HN -0.079 nan 8.250 nan 0.000 0.546 11 S N 1.102 116.814 115.700 0.020 0.000 3.635 11 S HA -0.136 4.337 4.470 0.004 0.000 0.328 11 S C -0.076 174.549 174.600 0.042 0.000 1.135 11 S CA 0.221 58.441 58.200 0.033 0.000 0.942 11 S CB -1.356 61.855 63.200 0.019 0.000 0.930 11 S HN 0.258 nan 8.310 nan 0.000 0.512 12 L N 0.970 122.228 121.223 0.058 0.000 2.360 12 L HA 0.603 4.946 4.340 0.004 0.000 0.271 12 L C 0.894 177.902 176.870 0.230 0.000 1.057 12 L CA -0.645 54.243 54.840 0.080 0.000 0.803 12 L CB 1.110 43.135 42.059 -0.056 0.000 1.207 12 L HN 0.328 nan 8.230 nan 0.000 0.445 13 E N 1.058 121.402 120.200 0.241 0.000 2.469 13 E HA 0.420 4.773 4.350 0.004 0.000 0.246 13 E C -0.112 176.647 176.600 0.265 0.000 0.969 13 E CA -1.055 55.476 56.400 0.218 0.000 0.881 13 E CB 1.768 31.527 29.700 0.098 0.000 1.320 13 E HN 0.488 nan 8.360 nan 0.000 0.421 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 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