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 1uma_1_L 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.184 109.993 108.800 0.014 0.000 2.196 2 G HA2 -0.217 3.746 3.960 0.004 0.000 0.268 2 G HA3 -0.217 3.746 3.960 0.004 0.000 0.268 2 G C -0.258 174.656 174.900 0.023 0.000 0.975 2 G CA 0.841 45.950 45.100 0.015 0.000 0.648 2 G HN 1.408 nan 8.290 nan 0.000 0.538 3 L N 0.935 122.175 121.223 0.028 0.000 2.277 3 L HA 0.476 4.818 4.340 0.004 0.000 0.284 3 L C 0.871 177.773 176.870 0.054 0.000 1.028 3 L CA -0.896 53.967 54.840 0.039 0.000 0.835 3 L CB 1.133 43.210 42.059 0.031 0.000 1.215 3 L HN 0.074 nan 8.230 nan 0.000 0.425 4 R N 3.800 124.352 120.500 0.086 0.000 2.389 4 R HA 0.150 4.493 4.340 0.004 0.000 0.295 4 R C -1.526 174.834 176.300 0.100 0.000 1.075 4 R CA -1.571 54.601 56.100 0.121 0.000 1.005 4 R CB 0.640 31.071 30.300 0.218 0.000 0.987 4 R HN 0.296 nan 8.270 nan 0.000 0.452 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 0.711 177.991 177.300 -0.033 0.000 1.150 5 P CA 1.096 64.206 63.100 0.015 0.000 0.837 5 P CB 0.247 31.952 31.700 0.008 0.000 0.786 6 L N -3.668 117.520 121.223 -0.057 0.000 2.558 6 L HA 0.151 4.494 4.340 0.004 0.000 0.225 6 L C 1.448 177.934 176.870 -0.640 0.000 1.128 6 L CA 1.046 55.692 54.840 -0.324 0.000 0.868 6 L CB -1.128 40.689 42.059 -0.403 0.000 1.006 6 L HN -0.088 nan 8.230 nan 0.000 0.454 7 F N -1.100 118.850 119.950 -0.000 0.000 2.083 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.225 7 F C 2.151 177.951 175.800 -0.000 0.000 1.146 7 F CA -0.189 57.811 58.000 -0.000 0.000 1.267 7 F CB -0.356 38.644 39.000 -0.000 0.000 1.684 7 F HN -0.223 nan 8.300 nan 0.000 0.436 8 E N 1.075 121.395 120.200 0.199 0.000 2.049 8 E HA -0.191 4.162 4.350 0.004 0.000 0.198 8 E C 1.810 178.444 176.600 0.056 0.000 1.007 8 E CA 1.549 58.010 56.400 0.103 0.000 0.809 8 E CB -0.227 29.521 29.700 0.080 0.000 0.749 8 E HN 0.074 nan 8.360 nan 0.000 0.450 9 K N 0.470 120.895 120.400 0.042 0.000 2.281 9 K HA -0.108 4.215 4.320 0.004 0.000 0.203 9 K C 1.237 177.836 176.600 -0.002 0.000 1.046 9 K CA 1.099 57.395 56.287 0.015 0.000 0.938 9 K CB -0.004 32.500 32.500 0.007 0.000 0.737 9 K HN 0.146 nan 8.250 nan 0.000 0.458 10 K N -0.408 119.984 120.400 -0.014 0.000 2.374 10 K HA 0.113 4.436 4.320 0.004 0.000 0.202 10 K C 0.154 176.745 176.600 -0.014 0.000 1.040 10 K CA -0.004 56.264 56.287 -0.032 0.000 1.085 10 K CB 0.757 33.210 32.500 -0.078 0.000 0.873 10 K HN -0.111 nan 8.250 nan 0.000 0.539 11 S N 0.931 116.639 115.700 0.013 0.000 3.748 11 S HA -0.125 4.347 4.470 0.004 0.000 0.329 11 S C -0.290 174.333 174.600 0.038 0.000 1.104 11 S CA 0.230 58.447 58.200 0.028 0.000 0.954 11 S CB -1.278 61.932 63.200 0.017 0.000 0.910 11 S HN 0.257 nan 8.310 nan 0.000 0.494 12 L N 0.882 122.139 121.223 0.056 0.000 2.330 12 L HA 0.663 5.006 4.340 0.004 0.000 0.271 12 L C 0.799 177.824 176.870 0.258 0.000 1.013 12 L CA -0.856 54.039 54.840 0.092 0.000 0.816 12 L CB 1.472 43.519 42.059 -0.021 0.000 1.287 12 L HN 0.262 nan 8.230 nan 0.000 0.435 13 E N 0.158 120.505 120.200 0.244 0.000 2.819 13 E HA 0.782 5.135 4.350 0.004 0.000 0.241 13 E C -0.346 176.392 176.600 0.229 0.000 0.987 13 E CA -0.390 56.137 56.400 0.211 0.000 1.024 13 E CB 1.708 31.465 29.700 0.094 0.000 1.448 13 E HN 0.754 nan 8.360 nan 0.000 0.484 14 G N 0.350 109.149 108.800 -0.002 0.000 2.384 14 G HA2 -0.137 3.825 3.960 0.004 0.000 0.668 14 G HA3 -0.137 3.825 3.960 0.004 0.000 0.668 14 G C -0.546 174.354 174.900 0.001 0.000 1.280 14 G CA -0.303 44.797 45.100 -0.001 0.000 0.992 14 G HN 0.535 nan 8.290 nan 0.000 0.512 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.343 4.340 0.004 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535