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 1nro_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 0.000 174.989 174.990 -0.002 0.000 1.270 1 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 1 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 2 G N 0.602 109.398 108.800 -0.007 0.000 2.162 2 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 2 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 2 G C -0.182 174.713 174.900 -0.008 0.000 0.976 2 G CA 0.539 45.633 45.100 -0.010 0.000 0.655 2 G HN 1.469 nan 8.290 nan 0.000 0.533 3 L N 1.489 122.711 121.223 -0.002 0.000 2.825 3 L HA 0.318 4.658 4.340 -0.000 0.000 0.236 3 L C 1.043 177.925 176.870 0.019 0.000 1.301 3 L CA -0.985 53.861 54.840 0.010 0.000 0.977 3 L CB 0.377 42.445 42.059 0.015 0.000 1.300 3 L HN 0.147 nan 8.230 nan 0.000 0.486 4 R N 1.527 122.030 120.500 0.004 0.000 4.591 4 R HA -0.137 4.203 4.340 -0.000 0.000 0.174 4 R C -1.615 174.738 176.300 0.088 0.000 0.321 4 R CA -0.568 55.537 56.100 0.009 0.000 0.916 4 R CB -0.378 29.881 30.300 -0.069 0.000 0.952 4 R HN 0.244 nan 8.270 nan 0.000 0.264 5 P HA -0.121 nan 4.420 nan 0.000 0.280 5 P C 0.292 177.662 177.300 0.117 0.000 1.359 5 P CA 0.957 64.105 63.100 0.079 0.000 0.744 5 P CB 0.096 31.827 31.700 0.051 0.000 1.236 6 L N -4.566 116.788 121.223 0.219 0.000 3.664 6 L HA 0.349 4.689 4.340 -0.000 0.000 0.341 6 L C 0.494 177.539 176.870 0.293 0.000 1.247 6 L CA 0.286 55.272 54.840 0.243 0.000 1.133 6 L CB 0.400 42.628 42.059 0.281 0.000 1.498 6 L HN -0.240 nan 8.230 nan 0.000 0.628 7 F N -1.260 118.690 119.950 -0.000 0.000 1.921 7 F HA 0.283 4.810 4.527 -0.000 0.000 0.221 7 F C 1.951 177.751 175.800 -0.000 0.000 1.250 7 F CA -0.122 57.878 58.000 -0.000 0.000 1.296 7 F CB -0.263 38.737 39.000 -0.000 0.000 1.897 7 F HN -0.296 nan 8.300 nan 0.000 0.209 8 E N 1.106 121.434 120.200 0.214 0.000 2.049 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 8 E C 1.705 178.350 176.600 0.075 0.000 1.007 8 E CA 1.415 57.880 56.400 0.109 0.000 0.809 8 E CB -0.236 29.508 29.700 0.072 0.000 0.749 8 E HN 0.043 nan 8.360 nan 0.000 0.450 9 K N 0.208 120.656 120.400 0.080 0.000 2.589 9 K HA -0.111 4.209 4.320 -0.000 0.000 0.195 9 K C 0.055 176.679 176.600 0.040 0.000 1.042 9 K CA 0.642 56.961 56.287 0.054 0.000 0.940 9 K CB -0.077 32.454 32.500 0.052 0.000 0.776 9 K HN -0.012 nan 8.250 nan 0.000 0.487 10 K N -0.327 120.097 120.400 0.041 0.000 2.323 10 K HA -0.052 4.268 4.320 -0.000 0.000 0.360 10 K C -0.607 175.991 176.600 -0.003 0.000 1.549 10 K CA 0.074 56.369 56.287 0.013 0.000 1.091 10 K CB 0.157 32.658 32.500 0.003 0.000 1.414 10 K HN -0.092 nan 8.250 nan 0.000 0.485 11 S N 2.929 118.633 115.700 0.005 0.000 3.262 11 S HA -0.195 4.275 4.470 -0.000 0.000 0.367 11 S C -0.348 174.244 174.600 -0.013 0.000 0.914 11 S CA 0.922 59.122 58.200 0.001 0.000 1.249 11 S CB -0.934 62.262 63.200 -0.007 0.000 0.872 11 S HN 0.452 nan 8.310 nan 0.000 0.467 12 L N 0.585 121.811 121.223 0.004 0.000 2.381 12 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 12 L C 0.123 177.065 176.870 0.121 0.000 0.997 12 L CA -0.567 54.251 54.840 -0.036 0.000 0.818 12 L CB 1.950 43.876 42.059 -0.221 0.000 1.310 12 L HN 0.403 nan 8.230 nan 0.000 0.416 13 E N 0.895 121.168 120.200 0.122 0.000 2.489 13 E HA 0.753 5.103 4.350 -0.000 0.000 0.201 13 E C -0.456 176.339 176.600 0.325 0.000 0.752 13 E CA -0.441 56.104 56.400 0.241 0.000 0.948 13 E CB 2.228 31.995 29.700 0.112 0.000 1.871 13 E HN 0.607 nan 8.360 nan 0.000 0.383 14 G N 0.873 109.675 108.800 0.003 0.000 4.047 14 G HA2 0.197 4.157 3.960 -0.000 0.000 0.230 14 G HA3 0.197 4.157 3.960 -0.000 0.000 0.230 14 G C -0.755 174.147 174.900 0.003 0.000 3.044 14 G CA 0.081 45.182 45.100 0.003 0.000 0.881 14 G HN 0.533 nan 8.290 nan 0.000 0.377 15 R N 0.000 120.502 120.500 0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535