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 1hut_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.276 109.084 108.800 0.013 0.000 2.439 2 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.305 2 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.305 2 G C -0.675 174.237 174.900 0.021 0.000 0.966 2 G CA 0.964 46.074 45.100 0.015 0.000 0.890 2 G HN 1.532 nan 8.290 nan 0.000 0.513 3 L N -0.081 121.157 121.223 0.025 0.000 2.377 3 L HA 0.499 4.838 4.340 -0.001 0.000 0.270 3 L C 0.573 177.470 176.870 0.044 0.000 0.991 3 L CA -1.120 53.739 54.840 0.033 0.000 0.851 3 L CB 1.288 43.362 42.059 0.025 0.000 1.218 3 L HN 0.223 nan 8.230 nan 0.000 0.420 4 R N 6.122 126.664 120.500 0.069 0.000 2.296 4 R HA 0.189 4.529 4.340 -0.001 0.000 0.323 4 R C -1.416 174.931 176.300 0.079 0.000 1.067 4 R CA -1.362 54.794 56.100 0.093 0.000 0.946 4 R CB 0.559 30.957 30.300 0.164 0.000 0.991 4 R HN 0.416 nan 8.270 nan 0.000 0.448 5 P HA -0.250 nan 4.420 nan 0.000 0.214 5 P C 0.955 178.230 177.300 -0.042 0.000 1.172 5 P CA 1.565 64.667 63.100 0.003 0.000 0.925 5 P CB 0.080 31.778 31.700 -0.003 0.000 0.793 6 L N -4.036 117.147 121.223 -0.067 0.000 2.362 6 L HA -0.069 4.270 4.340 -0.001 0.000 0.219 6 L C 2.041 178.615 176.870 -0.492 0.000 1.134 6 L CA 1.216 55.897 54.840 -0.265 0.000 0.807 6 L CB -0.520 41.351 42.059 -0.313 0.000 0.927 6 L HN -0.052 nan 8.230 nan 0.000 0.447 7 F N -0.744 119.206 119.950 -0.000 0.000 2.102 7 F HA 0.097 4.624 4.527 -0.000 0.000 0.245 7 F C 2.383 178.183 175.800 -0.000 0.000 1.049 7 F CA -0.047 57.953 58.000 -0.000 0.000 1.227 7 F CB -0.172 38.828 39.000 -0.000 0.000 1.527 7 F HN -0.220 nan 8.300 nan 0.000 0.624 8 E N 0.930 121.262 120.200 0.220 0.000 2.016 8 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 8 E C 1.757 178.400 176.600 0.072 0.000 0.985 8 E CA 0.920 57.393 56.400 0.121 0.000 0.802 8 E CB -0.670 29.078 29.700 0.080 0.000 0.762 8 E HN 0.167 nan 8.360 nan 0.000 0.448 9 K N 0.732 121.165 120.400 0.054 0.000 2.520 9 K HA -0.116 4.203 4.320 -0.001 0.000 0.198 9 K C 1.190 177.797 176.600 0.012 0.000 1.045 9 K CA 0.693 56.996 56.287 0.026 0.000 0.934 9 K CB 0.090 32.600 32.500 0.018 0.000 0.766 9 K HN -0.002 nan 8.250 nan 0.000 0.483 10 K N -0.026 120.382 120.400 0.015 0.000 2.536 10 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 10 K C -0.394 176.210 176.600 0.006 0.000 1.063 10 K CA 0.022 56.301 56.287 -0.013 0.000 1.063 10 K CB 0.721 33.178 32.500 -0.072 0.000 0.843 10 K HN -0.088 nan 8.250 nan 0.000 0.521 11 S N 0.891 116.616 115.700 0.041 0.000 3.405 11 S HA -0.211 4.258 4.470 -0.001 0.000 0.378 11 S C 0.172 174.826 174.600 0.090 0.000 1.012 11 S CA 0.551 58.788 58.200 0.060 0.000 1.144 11 S CB -1.372 61.849 63.200 0.036 0.000 0.903 11 S HN 0.418 nan 8.310 nan 0.000 0.470 12 L N 0.860 122.172 121.223 0.148 0.000 2.307 12 L HA 0.518 4.857 4.340 -0.001 0.000 0.282 12 L C 0.426 177.567 176.870 0.452 0.000 1.051 12 L CA -0.257 54.743 54.840 0.267 0.000 0.804 12 L CB 1.308 43.416 42.059 0.082 0.000 1.197 12 L HN 0.517 nan 8.230 nan 0.000 0.431 13 E N 2.389 122.758 120.200 0.283 0.000 2.586 13 E HA 0.593 4.942 4.350 -0.001 0.000 0.232 13 E C 0.723 177.255 176.600 -0.113 0.000 0.854 13 E CA 0.054 56.489 56.400 0.058 0.000 0.938 13 E CB 1.559 31.276 29.700 0.028 0.000 1.518 13 E HN 0.678 nan 8.360 nan 0.000 0.400 14 G N 0.766 109.564 108.800 -0.004 0.000 5.229 14 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.250 14 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.250 14 G C 0.565 175.463 174.900 -0.002 0.000 1.380 14 G CA 0.642 45.740 45.100 -0.004 0.000 0.933 14 G HN 0.659 nan 8.290 nan 0.000 0.731 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535