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 1g30_1_A 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 0.000 175.000 174.990 0.016 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.009 0.000 2.134 2 G N 1.090 109.902 108.800 0.019 0.000 2.189 2 G HA2 -0.208 3.755 3.960 0.005 0.000 0.267 2 G HA3 -0.208 3.755 3.960 0.005 0.000 0.267 2 G C -0.280 174.639 174.900 0.032 0.000 0.975 2 G CA 0.756 45.870 45.100 0.022 0.000 0.644 2 G HN 1.376 nan 8.290 nan 0.000 0.537 3 L N 0.991 122.237 121.223 0.037 0.000 2.276 3 L HA 0.495 4.837 4.340 0.005 0.000 0.286 3 L C 0.821 177.729 176.870 0.064 0.000 1.024 3 L CA -0.897 53.973 54.840 0.049 0.000 0.826 3 L CB 1.235 43.317 42.059 0.039 0.000 1.211 3 L HN 0.077 nan 8.230 nan 0.000 0.422 4 R N 3.955 124.514 120.500 0.099 0.000 2.347 4 R HA 0.162 4.505 4.340 0.005 0.000 0.304 4 R C -1.617 174.751 176.300 0.113 0.000 1.072 4 R CA -1.569 54.613 56.100 0.136 0.000 0.980 4 R CB 0.700 31.148 30.300 0.246 0.000 0.986 4 R HN 0.306 nan 8.270 nan 0.000 0.448 5 P HA -0.203 nan 4.420 nan 0.000 0.216 5 P C 0.739 178.019 177.300 -0.034 0.000 1.157 5 P CA 1.151 64.262 63.100 0.018 0.000 0.880 5 P CB 0.237 31.944 31.700 0.011 0.000 0.791 6 L N -3.535 117.644 121.223 -0.072 0.000 2.599 6 L HA 0.115 4.458 4.340 0.005 0.000 0.230 6 L C 1.308 177.778 176.870 -0.666 0.000 1.141 6 L CA 1.153 55.788 54.840 -0.342 0.000 0.877 6 L CB -1.319 40.481 42.059 -0.432 0.000 1.009 6 L HN -0.042 nan 8.230 nan 0.000 0.447 7 F N -1.157 118.796 119.950 0.005 0.000 2.009 7 F HA 0.131 4.659 4.527 0.001 0.000 0.228 7 F C 2.138 177.942 175.800 0.006 0.000 1.168 7 F CA -0.233 57.770 58.000 0.005 0.000 1.286 7 F CB -0.303 38.700 39.000 0.006 0.000 1.725 7 F HN -0.218 nan 8.300 nan 0.000 0.418 8 E N 0.918 121.248 120.200 0.217 0.000 2.097 8 E HA -0.201 4.152 4.350 0.005 0.000 0.196 8 E C 1.787 178.427 176.600 0.067 0.000 1.000 8 E CA 1.407 57.876 56.400 0.115 0.000 0.804 8 E CB -0.226 29.529 29.700 0.092 0.000 0.740 8 E HN 0.024 nan 8.360 nan 0.000 0.454 9 K N 0.583 121.016 120.400 0.054 0.000 2.211 9 K HA -0.110 4.213 4.320 0.005 0.000 0.204 9 K C 0.958 177.562 176.600 0.007 0.000 1.047 9 K CA 1.229 57.530 56.287 0.024 0.000 0.935 9 K CB 0.077 32.585 32.500 0.014 0.000 0.728 9 K HN 0.192 nan 8.250 nan 0.000 0.452 10 K N -1.439 118.959 120.400 -0.003 0.000 2.537 10 K HA 0.256 4.579 4.320 0.005 0.000 0.206 10 K C -0.109 176.489 176.600 -0.003 0.000 1.041 10 K CA 0.105 56.381 56.287 -0.018 0.000 1.090 10 K CB 0.769 33.237 32.500 -0.054 0.000 0.833 10 K HN -0.104 nan 8.250 nan 0.000 0.493 11 S N 0.806 116.520 115.700 0.023 0.000 3.614 11 S HA -0.137 4.335 4.470 0.005 0.000 0.360 11 S C -0.224 174.405 174.600 0.048 0.000 1.023 11 S CA 0.304 58.527 58.200 0.038 0.000 1.114 11 S CB -1.340 61.874 63.200 0.024 0.000 0.907 11 S HN 0.453 nan 8.310 nan 0.000 0.470 12 L N 1.410 122.676 121.223 0.072 0.000 2.346 12 L HA 0.642 4.985 4.340 0.005 0.000 0.274 12 L C 0.492 177.523 176.870 0.267 0.000 1.007 12 L CA -0.735 54.167 54.840 0.103 0.000 0.818 12 L CB 1.687 43.740 42.059 -0.010 0.000 1.284 12 L HN 0.575 nan 8.230 nan 0.000 0.424 13 E N 1.412 121.756 120.200 0.240 0.000 2.672 13 E HA 0.672 5.025 4.350 0.005 0.000 0.235 13 E C -1.352 175.381 176.600 0.220 0.000 0.906 13 E CA -0.533 55.993 56.400 0.209 0.000 0.973 13 E CB 1.406 31.156 29.700 0.082 0.000 1.478 13 E HN 0.340 nan 8.360 nan 0.000 0.430 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758