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 1jmo_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 0.892 109.700 108.800 0.014 0.000 2.175 2 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.265 2 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.265 2 G C -0.336 174.577 174.900 0.022 0.000 0.979 2 G CA 0.769 45.877 45.100 0.014 0.000 0.663 2 G HN 1.378 nan 8.290 nan 0.000 0.533 3 L N 0.658 121.899 121.223 0.029 0.000 2.318 3 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 3 L C 0.739 177.642 176.870 0.056 0.000 1.008 3 L CA -0.923 53.941 54.840 0.040 0.000 0.846 3 L CB 1.305 43.383 42.059 0.031 0.000 1.220 3 L HN 0.077 nan 8.230 nan 0.000 0.423 4 R N 3.814 124.367 120.500 0.089 0.000 2.347 4 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 4 R C -1.619 174.744 176.300 0.106 0.000 1.072 4 R CA -1.559 54.617 56.100 0.128 0.000 0.980 4 R CB 0.694 31.135 30.300 0.235 0.000 0.986 4 R HN 0.303 nan 8.270 nan 0.000 0.448 5 P HA -0.191 nan 4.420 nan 0.000 0.215 5 P C 0.586 177.863 177.300 -0.037 0.000 1.157 5 P CA 1.409 64.518 63.100 0.014 0.000 0.874 5 P CB 0.204 31.908 31.700 0.006 0.000 0.790 6 L N -3.966 117.211 121.223 -0.077 0.000 2.612 6 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 6 L C 1.100 177.554 176.870 -0.694 0.000 1.140 6 L CA 0.375 55.016 54.840 -0.331 0.000 0.896 6 L CB -0.306 41.526 42.059 -0.379 0.000 1.065 6 L HN -0.027 nan 8.230 nan 0.000 0.447 7 F N -0.852 119.098 119.950 -0.000 0.000 1.948 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.221 7 F C 2.107 177.907 175.800 -0.000 0.000 1.234 7 F CA -0.272 57.728 58.000 -0.000 0.000 1.301 7 F CB -0.226 38.774 39.000 -0.000 0.000 1.848 7 F HN -0.292 nan 8.300 nan 0.000 0.260 8 E N 1.138 121.468 120.200 0.216 0.000 2.070 8 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 8 E C 1.811 178.447 176.600 0.061 0.000 1.004 8 E CA 1.510 57.977 56.400 0.110 0.000 0.805 8 E CB -0.216 29.534 29.700 0.083 0.000 0.744 8 E HN 0.112 nan 8.360 nan 0.000 0.451 9 K N 0.425 120.852 120.400 0.046 0.000 2.209 9 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 9 K C 1.280 177.879 176.600 -0.002 0.000 1.048 9 K CA 0.948 57.245 56.287 0.016 0.000 0.940 9 K CB 0.008 32.513 32.500 0.008 0.000 0.729 9 K HN 0.119 nan 8.250 nan 0.000 0.451 10 K N 0.313 120.704 120.400 -0.015 0.000 2.397 10 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 10 K C -0.221 176.371 176.600 -0.013 0.000 1.022 10 K CA -0.027 56.240 56.287 -0.034 0.000 1.141 10 K CB 0.527 32.974 32.500 -0.087 0.000 0.857 10 K HN -0.099 nan 8.250 nan 0.000 0.514 11 S N 0.933 116.642 115.700 0.014 0.000 3.641 11 S HA -0.148 4.322 4.470 -0.000 0.000 0.346 11 S C -0.268 174.356 174.600 0.040 0.000 1.074 11 S CA 0.540 58.756 58.200 0.027 0.000 1.026 11 S CB -1.347 61.862 63.200 0.014 0.000 0.908 11 S HN 0.314 nan 8.310 nan 0.000 0.479 12 L N 0.519 121.782 121.223 0.066 0.000 2.346 12 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 12 L C 0.689 177.718 176.870 0.264 0.000 1.007 12 L CA -0.730 54.176 54.840 0.111 0.000 0.818 12 L CB 1.597 43.665 42.059 0.015 0.000 1.284 12 L HN 0.199 nan 8.230 nan 0.000 0.424 13 E N 0.558 120.897 120.200 0.232 0.000 2.664 13 E HA 0.842 5.192 4.350 -0.000 0.000 0.245 13 E C -0.313 176.400 176.600 0.188 0.000 1.016 13 E CA -0.755 55.754 56.400 0.181 0.000 0.963 13 E CB 1.924 31.669 29.700 0.074 0.000 1.360 13 E HN 0.740 nan 8.360 nan 0.000 0.472 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925