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 2pqk_1_B DATA FIRST_RESID 0 DATA SEQUENCE GRPEIWIAQE LRRIGDEFNA YYA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.926 174.900 0.043 0.000 0.946 0 G CA 0.000 45.132 45.100 0.053 0.000 0.502 1 R N -0.413 120.114 120.500 0.044 0.000 2.115 1 R HA 0.240 4.579 4.340 -0.002 0.000 0.226 1 R C 0.462 176.826 176.300 0.107 0.000 1.100 1 R CA 2.473 58.612 56.100 0.065 0.000 0.980 1 R CB -2.022 28.304 30.300 0.043 0.000 0.875 1 R HN 0.465 nan 8.270 nan 0.000 0.445 2 P HA -0.162 nan 4.420 nan 0.000 0.215 2 P C 0.767 178.179 177.300 0.185 0.000 1.153 2 P CA 1.383 64.567 63.100 0.139 0.000 0.853 2 P CB -0.011 31.737 31.700 0.080 0.000 0.788 3 E N -0.776 119.492 120.200 0.113 0.000 2.106 3 E HA -0.114 4.234 4.350 -0.002 0.000 0.192 3 E C 2.033 178.680 176.600 0.078 0.000 0.984 3 E CA 0.764 57.215 56.400 0.085 0.000 0.806 3 E CB -0.519 29.211 29.700 0.050 0.000 0.750 3 E HN 0.268 nan 8.360 nan 0.000 0.458 4 I N 0.068 120.692 120.570 0.091 0.000 2.226 4 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 4 I C 2.305 178.478 176.117 0.094 0.000 1.100 4 I CA 1.111 62.456 61.300 0.076 0.000 1.374 4 I CB -0.225 37.823 38.000 0.079 0.000 1.057 4 I HN 0.270 nan 8.210 nan 0.000 0.413 5 W N 1.811 123.110 121.300 -0.001 0.000 2.381 5 W HA -0.154 4.505 4.660 -0.002 0.000 0.301 5 W C 2.224 178.741 176.519 -0.003 0.000 1.205 5 W CA 1.473 58.817 57.345 -0.002 0.000 1.285 5 W CB -0.213 29.245 29.460 -0.002 0.000 1.133 5 W HN -0.015 nan 8.180 nan 0.000 0.521 6 I N 0.845 121.407 120.570 -0.013 0.000 2.179 6 I HA -0.326 3.842 4.170 -0.002 0.000 0.242 6 I C 2.648 178.604 176.117 -0.268 0.000 1.088 6 I CA 1.571 62.739 61.300 -0.221 0.000 1.357 6 I CB -1.213 36.796 38.000 0.015 0.000 1.051 6 I HN 0.091 nan 8.210 nan 0.000 0.409 7 A N 0.087 122.821 122.820 -0.143 0.000 1.883 7 A HA -0.306 4.012 4.320 -0.002 0.000 0.217 7 A C 2.319 179.805 177.584 -0.164 0.000 1.186 7 A CA 1.952 53.917 52.037 -0.120 0.000 0.624 7 A CB -0.816 18.149 19.000 -0.058 0.000 0.822 7 A HN 0.480 nan 8.150 nan 0.000 0.444 8 Q N -1.107 118.577 119.800 -0.194 0.000 2.112 8 Q HA -0.281 4.057 4.340 -0.002 0.000 0.206 8 Q C 2.101 177.938 176.000 -0.271 0.000 0.987 8 Q CA 2.098 57.783 55.803 -0.197 0.000 0.858 8 Q CB -0.120 28.509 28.738 -0.182 0.000 0.905 8 Q HN 0.688 nan 8.270 nan 0.000 0.420 9 E N 0.101 120.016 120.200 -0.475 0.000 2.047 9 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 9 E C 1.844 178.275 176.600 -0.282 0.000 0.987 9 E CA 1.053 57.166 56.400 -0.478 0.000 0.799 9 E CB -0.206 28.983 29.700 -0.851 0.000 0.752 9 E HN 0.369 nan 8.360 nan 0.000 0.449 10 L N -0.029 121.043 121.223 -0.251 0.000 2.056 10 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 10 L C 2.782 179.586 176.870 -0.109 0.000 1.078 10 L CA 1.380 56.124 54.840 -0.160 0.000 0.749 10 L CB -0.383 41.597 42.059 -0.132 0.000 0.901 10 L HN 0.117 nan 8.230 nan 0.000 0.433 11 R N 0.314 120.751 120.500 -0.104 0.000 2.081 11 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 11 R C 2.489 178.762 176.300 -0.046 0.000 1.131 11 R CA 1.517 57.580 56.100 -0.061 0.000 0.960 11 R CB -0.160 30.107 30.300 -0.056 0.000 0.856 11 R HN 0.216 nan 8.270 nan 0.000 0.436 12 R N 0.508 120.966 120.500 -0.070 0.000 2.080 12 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 12 R C 2.237 178.526 176.300 -0.018 0.000 1.137 12 R CA 2.068 58.141 56.100 -0.044 0.000 0.943 12 R CB -0.344 29.915 30.300 -0.068 0.000 0.846 12 R HN 0.288 nan 8.270 nan 0.000 0.431 13 I N -0.075 120.469 120.570 -0.044 0.000 2.252 13 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 13 I C 2.494 178.629 176.117 0.031 0.000 1.102 13 I CA 1.312 62.596 61.300 -0.027 0.000 1.385 13 I CB -0.568 37.378 38.000 -0.090 0.000 1.064 13 I HN 0.424 nan 8.210 nan 0.000 0.414 14 G N 0.462 109.270 108.800 0.013 0.000 2.418 14 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 14 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 14 G C 1.267 176.241 174.900 0.123 0.000 1.158 14 G CA 0.895 46.035 45.100 0.067 0.000 0.771 14 G HN 0.267 nan 8.290 nan 0.000 0.545 15 D N -0.008 120.439 120.400 0.078 0.000 2.178 15 D HA -0.062 4.577 4.640 -0.002 0.000 0.202 15 D C 2.256 178.623 176.300 0.112 0.000 0.974 15 D CA 0.838 54.886 54.000 0.081 0.000 0.841 15 D CB -0.165 40.662 40.800 0.045 0.000 0.953 15 D HN 0.554 nan 8.370 nan 0.000 0.478 16 E N -0.367 119.906 120.200 0.123 0.000 2.051 16 E HA -0.189 4.159 4.350 -0.002 0.000 0.192 16 E C 1.885 178.630 176.600 0.242 0.000 0.991 16 E CA 0.649 57.138 56.400 0.148 0.000 0.799 16 E CB -0.186 29.584 29.700 0.117 0.000 0.748 16 E HN 0.153 nan 8.360 nan 0.000 0.449 17 F N 2.242 122.246 119.950 0.090 0.000 2.206 17 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 17 F C 2.182 178.134 175.800 0.253 0.000 1.090 17 F CA 1.315 59.413 58.000 0.163 0.000 1.323 17 F CB -0.438 38.625 39.000 0.105 0.000 1.028 17 F HN 0.084 nan 8.300 nan 0.000 0.492 18 N N 0.436 119.288 118.700 0.254 0.000 2.069 18 N HA -0.209 4.529 4.740 -0.002 0.000 0.191 18 N C 1.997 177.581 175.510 0.124 0.000 1.031 18 N CA 1.459 54.602 53.050 0.155 0.000 0.852 18 N CB -0.212 38.343 38.487 0.112 0.000 1.018 18 N HN 0.327 nan 8.380 nan 0.000 0.423 19 A N 0.104 122.993 122.820 0.114 0.000 1.940 19 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 19 A C 2.083 179.693 177.584 0.044 0.000 1.176 19 A CA 1.104 53.183 52.037 0.071 0.000 0.631 19 A CB -1.059 17.983 19.000 0.071 0.000 0.814 19 A HN 0.588 nan 8.150 nan 0.000 0.446 20 Y N -1.201 119.057 120.300 -0.070 0.000 2.181 20 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 20 Y C 2.015 177.720 175.900 -0.325 0.000 1.146 20 Y CA 2.113 60.087 58.100 -0.211 0.000 1.164 20 Y CB -0.301 37.985 38.460 -0.291 0.000 0.982 20 Y HN 0.399 nan 8.280 nan 0.000 0.515 21 Y N -0.470 119.747 120.300 -0.138 0.000 2.448 21 Y HA 0.284 4.833 4.550 -0.002 0.000 0.289 21 Y C 1.804 177.623 175.900 -0.136 0.000 1.114 21 Y CA 0.022 58.015 58.100 -0.177 0.000 1.235 21 Y CB -0.653 37.715 38.460 -0.152 0.000 1.045 21 Y HN 0.108 nan 8.280 nan 0.000 0.554 22 A N 0.000 122.841 122.820 0.034 0.000 2.254 22 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 22 A CA 0.000 52.043 52.037 0.010 0.000 0.836 22 A CB 0.000 19.008 19.000 0.014 0.000 0.831 22 A HN 0.000 nan 8.150 nan 0.000 0.486