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 1d4t_1_B DATA FIRST_RESID 276 DATA SEQUENCE KSLTIYAQVQ K 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 276 K HA 0.000 nan 4.320 nan 0.000 0.191 276 K C 0.000 176.602 176.600 0.004 0.000 0.988 276 K CA 0.000 56.289 56.287 0.004 0.000 0.838 276 K CB 0.000 32.503 32.500 0.005 0.000 1.064 277 S N 1.440 117.144 115.700 0.006 0.000 2.554 277 S HA 0.544 5.015 4.470 0.001 0.000 0.278 277 S C 0.905 175.498 174.600 -0.013 0.000 1.242 277 S CA -0.751 57.450 58.200 0.002 0.000 1.051 277 S CB 0.587 63.796 63.200 0.014 0.000 0.986 277 S HN 0.291 nan 8.310 nan 0.000 0.502 278 L N 3.244 124.453 121.223 -0.023 0.000 2.591 278 L HA 0.156 4.497 4.340 0.001 0.000 0.228 278 L C 0.681 177.512 176.870 -0.065 0.000 1.133 278 L CA 0.202 55.020 54.840 -0.036 0.000 0.880 278 L CB -0.188 41.852 42.059 -0.031 0.000 1.033 278 L HN 0.570 nan 8.230 nan 0.000 0.450 279 T N 1.444 115.946 114.554 -0.087 0.000 2.767 279 T HA 0.485 4.836 4.350 0.001 0.000 0.288 279 T C 0.016 174.603 174.700 -0.187 0.000 0.963 279 T CA -0.065 61.925 62.100 -0.183 0.000 1.019 279 T CB 1.471 70.189 68.868 -0.250 0.000 0.923 279 T HN -0.034 nan 8.240 nan 0.000 0.468 280 I N 4.067 124.509 120.570 -0.214 0.000 2.405 280 I HA 0.281 4.451 4.170 0.001 0.000 0.280 280 I C -0.601 175.403 176.117 -0.187 0.000 1.027 280 I CA -0.892 60.331 61.300 -0.128 0.000 1.161 280 I CB 0.775 38.737 38.000 -0.062 0.000 1.300 280 I HN 0.618 nan 8.210 nan 0.000 0.463 281 Y N 4.939 125.239 120.300 -0.000 0.000 2.526 281 Y HA 0.360 4.910 4.550 -0.000 0.000 0.330 281 Y C 0.809 176.709 175.900 -0.000 0.000 1.156 281 Y CA 0.158 58.258 58.100 -0.000 0.000 1.419 281 Y CB 0.688 39.148 38.460 -0.000 0.000 1.250 281 Y HN 0.632 nan 8.280 nan 0.000 0.540 282 A N 3.443 126.338 122.820 0.125 0.000 2.527 282 A HA 0.738 5.059 4.320 0.001 0.000 0.293 282 A C -1.253 176.371 177.584 0.067 0.000 1.117 282 A CA -1.033 51.044 52.037 0.067 0.000 0.723 282 A CB 1.707 20.720 19.000 0.022 0.000 1.313 282 A HN 0.714 nan 8.150 nan 0.000 0.411 283 Q N 0.117 119.943 119.800 0.043 0.000 2.377 283 Q HA 0.549 4.890 4.340 0.001 0.000 0.271 283 Q C -1.053 174.961 176.000 0.023 0.000 1.077 283 Q CA -1.062 54.761 55.803 0.034 0.000 0.820 283 Q CB 2.526 31.281 28.738 0.029 0.000 1.347 283 Q HN 0.502 nan 8.270 nan 0.000 0.444 284 V N 2.781 122.707 119.914 0.020 0.000 2.585 284 V HA -0.074 4.046 4.120 0.001 0.000 0.296 284 V C 0.743 176.844 176.094 0.011 0.000 1.035 284 V CA 0.486 62.794 62.300 0.014 0.000 1.084 284 V CB 0.841 32.671 31.823 0.012 0.000 0.953 284 V HN 0.794 nan 8.190 nan 0.000 0.483 285 Q N 3.179 122.985 119.800 0.009 0.000 2.319 285 Q HA 0.255 4.595 4.340 0.001 0.000 0.209 285 Q C 0.200 176.204 176.000 0.006 0.000 0.884 285 Q CA 0.466 56.274 55.803 0.008 0.000 0.938 285 Q CB 0.800 29.542 28.738 0.007 0.000 1.098 285 Q HN 0.735 nan 8.270 nan 0.000 0.517 286 K N 0.000 120.403 120.400 0.005 0.000 0.000 286 K HA 0.000 4.321 4.320 0.001 0.000 0.000 286 K CA 0.000 56.290 56.287 0.004 0.000 0.000 286 K CB 0.000 32.502 32.500 0.003 0.000 0.000 286 K HN 0.000 nan 8.250 nan 0.000 0.000