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 2v3o_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.423 110.234 108.800 0.017 0.000 2.155 2 G HA2 -0.193 3.769 3.960 0.004 0.000 0.257 2 G HA3 -0.193 3.769 3.960 0.004 0.000 0.257 2 G C -0.346 174.570 174.900 0.026 0.000 0.983 2 G CA 0.687 45.798 45.100 0.018 0.000 0.676 2 G HN 1.385 nan 8.290 nan 0.000 0.528 3 L N 0.778 122.020 121.223 0.031 0.000 2.295 3 L HA 0.484 4.827 4.340 0.004 0.000 0.281 3 L C 0.829 177.732 176.870 0.055 0.000 1.018 3 L CA -0.897 53.968 54.840 0.042 0.000 0.841 3 L CB 1.180 43.258 42.059 0.031 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.779 124.333 120.500 0.089 0.000 2.347 4 R HA 0.173 4.515 4.340 0.004 0.000 0.304 4 R C -1.559 174.793 176.300 0.088 0.000 1.072 4 R CA -1.610 54.562 56.100 0.120 0.000 0.980 4 R CB 0.676 31.116 30.300 0.233 0.000 0.986 4 R HN 0.297 nan 8.270 nan 0.000 0.448 5 P HA -0.191 nan 4.420 nan 0.000 0.217 5 P C 0.637 177.900 177.300 -0.063 0.000 1.151 5 P CA 1.425 64.523 63.100 -0.003 0.000 0.849 5 P CB 0.218 31.913 31.700 -0.008 0.000 0.787 6 L N -4.381 116.773 121.223 -0.116 0.000 2.607 6 L HA 0.155 4.497 4.340 0.004 0.000 0.228 6 L C 1.210 177.612 176.870 -0.780 0.000 1.123 6 L CA 0.246 54.847 54.840 -0.398 0.000 0.890 6 L CB -0.109 41.683 42.059 -0.446 0.000 1.103 6 L HN -0.044 nan 8.230 nan 0.000 0.468 7 F N -0.815 119.135 119.950 -0.000 0.000 1.997 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.217 7 F C 2.059 177.859 175.800 -0.000 0.000 1.228 7 F CA -0.397 57.603 58.000 -0.000 0.000 1.297 7 F CB -0.210 38.791 39.000 -0.000 0.000 1.821 7 F HN -0.321 nan 8.300 nan 0.000 0.270 8 E N 1.069 121.390 120.200 0.202 0.000 2.114 8 E HA -0.253 4.099 4.350 0.004 0.000 0.199 8 E C 1.783 178.416 176.600 0.056 0.000 1.008 8 E CA 1.698 58.159 56.400 0.103 0.000 0.810 8 E CB -0.268 29.481 29.700 0.080 0.000 0.739 8 E HN 0.225 nan 8.360 nan 0.000 0.456 9 K N 0.792 121.216 120.400 0.041 0.000 2.211 9 K HA -0.129 4.194 4.320 0.004 0.000 0.203 9 K C 1.247 177.846 176.600 -0.002 0.000 1.050 9 K CA 1.291 57.586 56.287 0.014 0.000 0.945 9 K CB 0.088 32.591 32.500 0.005 0.000 0.732 9 K HN 0.120 nan 8.250 nan 0.000 0.451 10 K N -0.499 119.892 120.400 -0.015 0.000 2.440 10 K HA 0.117 4.440 4.320 0.004 0.000 0.206 10 K C 0.048 176.642 176.600 -0.009 0.000 1.025 10 K CA 0.210 56.481 56.287 -0.027 0.000 1.135 10 K CB 0.643 33.105 32.500 -0.063 0.000 0.856 10 K HN -0.030 nan 8.250 nan 0.000 0.502 11 S N 0.513 116.223 115.700 0.017 0.000 3.631 11 S HA -0.123 4.349 4.470 0.004 0.000 0.366 11 S C -0.259 174.367 174.600 0.043 0.000 0.993 11 S CA 0.260 58.480 58.200 0.033 0.000 1.167 11 S CB -1.414 61.798 63.200 0.020 0.000 0.909 11 S HN 0.465 nan 8.310 nan 0.000 0.478 12 L N 0.950 122.213 121.223 0.067 0.000 2.334 12 L HA 0.639 4.981 4.340 0.004 0.000 0.273 12 L C 0.693 177.723 176.870 0.267 0.000 1.013 12 L CA -0.824 54.084 54.840 0.113 0.000 0.816 12 L CB 1.638 43.709 42.059 0.019 0.000 1.278 12 L HN 0.335 nan 8.230 nan 0.000 0.431 13 E N 0.442 120.783 120.200 0.234 0.000 2.518 13 E HA 0.238 4.590 4.350 0.004 0.000 0.248 13 E C -0.784 175.923 176.600 0.179 0.000 1.028 13 E CA -0.874 55.634 56.400 0.181 0.000 0.922 13 E CB 0.763 30.508 29.700 0.075 0.000 1.299 13 E HN 0.527 nan 8.360 nan 0.000 0.457 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.642 4.640 0.004 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683