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 1way_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.472 110.281 108.800 0.015 0.000 2.159 2 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.256 2 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.256 2 G C -0.435 174.478 174.900 0.023 0.000 0.977 2 G CA 0.487 45.595 45.100 0.015 0.000 0.652 2 G HN 1.418 nan 8.290 nan 0.000 0.531 3 L N 0.914 122.155 121.223 0.029 0.000 2.316 3 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 3 L C 0.688 177.591 176.870 0.056 0.000 1.006 3 L CA -0.924 53.941 54.840 0.041 0.000 0.836 3 L CB 1.406 43.483 42.059 0.031 0.000 1.221 3 L HN 0.066 nan 8.230 nan 0.000 0.418 4 R N 3.657 124.211 120.500 0.089 0.000 2.340 4 R HA 0.207 4.547 4.340 -0.000 0.000 0.300 4 R C -1.623 174.738 176.300 0.102 0.000 1.069 4 R CA -1.614 54.560 56.100 0.124 0.000 0.984 4 R CB 0.847 31.283 30.300 0.227 0.000 1.003 4 R HN 0.293 nan 8.270 nan 0.000 0.459 5 P HA -0.186 nan 4.420 nan 0.000 0.216 5 P C 0.584 177.861 177.300 -0.039 0.000 1.150 5 P CA 1.400 64.507 63.100 0.012 0.000 0.843 5 P CB 0.222 31.925 31.700 0.006 0.000 0.787 6 L N -4.277 116.903 121.223 -0.072 0.000 2.592 6 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 6 L C 1.131 177.572 176.870 -0.714 0.000 1.127 6 L CA 0.319 54.944 54.840 -0.359 0.000 0.884 6 L CB -0.151 41.648 42.059 -0.434 0.000 1.065 6 L HN -0.040 nan 8.230 nan 0.000 0.457 7 F N -0.938 119.012 119.950 -0.000 0.000 1.948 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.221 7 F C 2.082 177.882 175.800 -0.000 0.000 1.234 7 F CA -0.306 57.694 58.000 -0.000 0.000 1.301 7 F CB -0.223 38.777 39.000 -0.000 0.000 1.848 7 F HN -0.306 nan 8.300 nan 0.000 0.260 8 E N 1.119 121.443 120.200 0.206 0.000 2.097 8 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 8 E C 1.801 178.437 176.600 0.059 0.000 1.000 8 E CA 1.404 57.867 56.400 0.105 0.000 0.804 8 E CB -0.211 29.536 29.700 0.078 0.000 0.740 8 E HN 0.092 nan 8.360 nan 0.000 0.454 9 K N 0.503 120.931 120.400 0.046 0.000 2.209 9 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 9 K C 1.422 178.024 176.600 0.003 0.000 1.048 9 K CA 1.057 57.355 56.287 0.018 0.000 0.940 9 K CB -0.013 32.493 32.500 0.009 0.000 0.729 9 K HN 0.131 nan 8.250 nan 0.000 0.451 10 K N 0.149 120.544 120.400 -0.009 0.000 2.358 10 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 10 K C 0.116 176.711 176.600 -0.009 0.000 1.025 10 K CA -0.023 56.248 56.287 -0.027 0.000 1.104 10 K CB 0.517 32.972 32.500 -0.074 0.000 0.855 10 K HN -0.084 nan 8.250 nan 0.000 0.531 11 S N 1.208 116.918 115.700 0.017 0.000 3.631 11 S HA -0.146 4.324 4.470 -0.000 0.000 0.366 11 S C -0.255 174.369 174.600 0.041 0.000 0.993 11 S CA 0.232 58.452 58.200 0.032 0.000 1.167 11 S CB -1.260 61.953 63.200 0.020 0.000 0.909 11 S HN 0.241 nan 8.310 nan 0.000 0.478 12 L N 1.051 122.311 121.223 0.062 0.000 2.331 12 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 12 L C 0.723 177.749 176.870 0.261 0.000 1.022 12 L CA -0.759 54.142 54.840 0.103 0.000 0.812 12 L CB 1.466 43.524 42.059 -0.002 0.000 1.257 12 L HN 0.303 nan 8.230 nan 0.000 0.435 13 E N 1.748 122.086 120.200 0.229 0.000 2.446 13 E HA 0.634 4.984 4.350 -0.000 0.000 0.251 13 E C -0.918 175.808 176.600 0.210 0.000 1.087 13 E CA -0.770 55.736 56.400 0.176 0.000 0.937 13 E CB 2.510 32.260 29.700 0.083 0.000 1.254 13 E HN 0.502 nan 8.360 nan 0.000 0.479 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494