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 1bcu_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.746 27.740 0.011 0.000 2.134 2 G N 1.246 110.058 108.800 0.021 0.000 2.189 2 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 2 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 2 G C -0.278 174.642 174.900 0.034 0.000 0.975 2 G CA 0.696 45.810 45.100 0.024 0.000 0.644 2 G HN 1.395 nan 8.290 nan 0.000 0.537 3 L N 1.199 122.445 121.223 0.038 0.000 2.277 3 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 3 L C 0.837 177.745 176.870 0.064 0.000 1.028 3 L CA -0.885 53.984 54.840 0.049 0.000 0.835 3 L CB 1.127 43.209 42.059 0.039 0.000 1.215 3 L HN 0.085 nan 8.230 nan 0.000 0.425 4 R N 3.861 124.419 120.500 0.098 0.000 2.347 4 R HA 0.134 4.474 4.340 -0.000 0.000 0.304 4 R C -1.570 174.797 176.300 0.111 0.000 1.072 4 R CA -1.545 54.636 56.100 0.134 0.000 0.980 4 R CB 0.568 31.013 30.300 0.241 0.000 0.986 4 R HN 0.300 nan 8.270 nan 0.000 0.448 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 0.644 177.925 177.300 -0.033 0.000 1.154 5 P CA 1.436 64.547 63.100 0.018 0.000 0.865 5 P CB 0.208 31.915 31.700 0.011 0.000 0.789 6 L N -4.282 116.901 121.223 -0.067 0.000 2.592 6 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 6 L C 1.246 177.718 176.870 -0.664 0.000 1.127 6 L CA 0.408 55.049 54.840 -0.331 0.000 0.884 6 L CB -0.180 41.639 42.059 -0.400 0.000 1.065 6 L HN -0.031 nan 8.230 nan 0.000 0.457 7 F N -0.878 119.074 119.950 0.004 0.000 2.009 7 F HA 0.128 4.655 4.527 0.000 0.000 0.228 7 F C 2.160 177.963 175.800 0.005 0.000 1.168 7 F CA -0.272 57.731 58.000 0.004 0.000 1.286 7 F CB -0.279 38.724 39.000 0.005 0.000 1.725 7 F HN -0.304 nan 8.300 nan 0.000 0.418 8 E N 1.104 121.432 120.200 0.214 0.000 2.070 8 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 8 E C 1.849 178.488 176.600 0.065 0.000 1.004 8 E CA 1.439 57.907 56.400 0.114 0.000 0.805 8 E CB -0.200 29.555 29.700 0.092 0.000 0.744 8 E HN 0.086 nan 8.360 nan 0.000 0.451 9 K N 0.460 120.890 120.400 0.050 0.000 2.209 9 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 9 K C 1.287 177.890 176.600 0.005 0.000 1.048 9 K CA 1.106 57.406 56.287 0.022 0.000 0.940 9 K CB -0.018 32.490 32.500 0.013 0.000 0.729 9 K HN 0.144 nan 8.250 nan 0.000 0.451 10 K N 0.007 120.403 120.400 -0.007 0.000 2.373 10 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 10 K C 0.156 176.752 176.600 -0.007 0.000 1.025 10 K CA -0.043 56.229 56.287 -0.024 0.000 1.115 10 K CB 0.658 33.117 32.500 -0.068 0.000 0.858 10 K HN -0.118 nan 8.250 nan 0.000 0.525 11 S N 1.113 116.825 115.700 0.020 0.000 3.682 11 S HA -0.141 4.329 4.470 -0.000 0.000 0.354 11 S C -0.265 174.362 174.600 0.044 0.000 1.034 11 S CA 0.268 58.489 58.200 0.035 0.000 1.084 11 S CB -1.201 62.012 63.200 0.022 0.000 0.903 11 S HN 0.275 nan 8.310 nan 0.000 0.470 12 L N 1.108 122.370 121.223 0.065 0.000 2.334 12 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 12 L C 0.697 177.720 176.870 0.255 0.000 1.014 12 L CA -0.825 54.074 54.840 0.097 0.000 0.815 12 L CB 1.569 43.621 42.059 -0.011 0.000 1.268 12 L HN 0.312 nan 8.230 nan 0.000 0.428 13 E N 1.124 121.461 120.200 0.229 0.000 2.518 13 E HA 0.669 5.019 4.350 -0.000 0.000 0.248 13 E C -1.613 175.119 176.600 0.221 0.000 1.028 13 E CA -0.718 55.800 56.400 0.196 0.000 0.922 13 E CB 1.565 31.313 29.700 0.081 0.000 1.299 13 E HN 0.280 nan 8.360 nan 0.000 0.457 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758