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 1qmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE IccNPAcGPK YSc 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 I HA 0.000 4.153 4.170 -0.029 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 2 c N 1.139 119.744 118.600 0.009 0.000 2.928 2 c HA 0.213 4.813 4.570 0.051 0.000 0.396 2 c C -1.458 172.711 174.090 0.131 0.000 1.052 2 c CA 0.514 56.882 56.329 0.065 0.000 1.251 2 c CB 0.690 43.251 42.510 0.084 0.000 1.684 2 c HN 0.067 8.349 8.230 -0.028 -0.069 0.501 3 c N 10.147 128.820 118.600 0.122 0.000 2.560 3 c HA 0.328 5.066 4.570 0.280 0.000 0.506 3 c C -1.845 172.370 174.090 0.208 0.000 1.116 3 c CA -0.524 55.923 56.329 0.197 0.000 1.425 3 c CB -3.144 39.429 42.510 0.105 0.000 1.543 3 c HN 0.360 8.638 8.230 0.079 0.000 0.586 4 N N 2.916 121.768 118.700 0.253 0.000 2.484 4 N HA 0.323 5.082 4.740 0.031 0.000 0.269 4 N C -1.936 173.519 175.510 -0.092 0.000 1.237 4 N CA -1.780 51.308 53.050 0.062 0.000 0.838 4 N CB 2.326 40.841 38.487 0.046 0.000 1.593 4 N HN -0.690 7.911 8.380 0.448 0.048 0.485 5 P HA 0.071 4.206 4.420 -0.477 0.000 0.221 5 P C 0.419 177.636 177.300 -0.138 0.000 1.155 5 P CA 1.823 64.757 63.100 -0.277 0.000 0.812 5 P CB 0.238 31.809 31.700 -0.215 0.000 0.801 6 A N -2.431 120.347 122.820 -0.070 0.000 2.216 6 A HA -0.034 4.263 4.320 -0.038 0.000 0.214 6 A C 1.331 178.911 177.584 -0.007 0.000 1.160 6 A CA 1.734 53.752 52.037 -0.033 0.000 0.725 6 A CB -0.963 18.026 19.000 -0.018 0.000 0.784 6 A HN 0.423 8.537 8.150 -0.060 0.000 0.472 7 c N -3.165 115.442 118.600 0.011 0.000 2.446 7 c HA -0.170 4.429 4.570 0.047 0.000 0.279 7 c C 1.622 175.749 174.090 0.062 0.000 1.366 7 c CA 0.730 57.096 56.329 0.061 0.000 1.763 7 c CB -1.443 41.150 42.510 0.138 0.000 1.929 7 c HN -0.581 7.452 8.230 -0.008 0.192 0.509 8 G N 0.639 109.459 108.800 0.032 0.000 2.704 8 G HA2 -0.364 3.607 3.960 0.018 0.000 0.344 8 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.344 8 G C -1.845 173.110 174.900 0.091 0.000 1.200 8 G CA 2.100 47.220 45.100 0.033 0.000 0.962 8 G HN 0.036 8.178 8.290 -0.024 0.134 0.552 9 P HA 0.015 4.477 4.420 0.069 0.000 0.249 9 P C -0.995 176.344 177.300 0.065 0.000 1.241 9 P CA 0.520 63.657 63.100 0.061 0.000 0.781 9 P CB -0.658 31.063 31.700 0.036 0.000 1.088 10 K N -3.078 117.373 120.400 0.085 0.000 2.374 10 K HA 0.056 4.405 4.320 0.049 0.000 0.202 10 K C -1.157 175.513 176.600 0.117 0.000 1.040 10 K CA -0.744 55.588 56.287 0.075 0.000 1.085 10 K CB 1.644 34.178 32.500 0.056 0.000 0.873 10 K HN 0.068 8.121 8.250 0.098 0.255 0.539 11 Y N 2.113 122.413 120.300 -0.000 0.000 2.605 11 Y HA -0.172 4.584 4.550 -0.000 -0.206 0.336 11 Y C -0.256 175.644 175.900 -0.000 0.000 1.111 11 Y CA 0.580 58.680 58.100 -0.000 0.000 1.422 11 Y CB -0.520 37.940 38.460 -0.000 0.000 1.193 11 Y HN -0.519 7.741 8.280 0.254 0.173 0.526 12 S N 9.153 124.678 115.700 -0.292 0.000 2.317 12 S HA 0.154 4.369 4.470 -0.425 0.000 0.144 12 S C -1.734 172.670 174.600 -0.326 0.000 1.660 12 S CA 0.058 58.061 58.200 -0.328 0.000 1.273 12 S CB 0.277 63.395 63.200 -0.136 0.000 1.330 12 S HN 0.735 8.894 8.310 -0.120 0.079 0.395 13 c N 0.000 118.268 118.600 -0.553 0.000 0.000 13 c HA 0.000 4.467 4.570 -0.172 0.000 0.000 13 c CA 0.000 56.160 56.329 -0.281 0.000 0.000 13 c CB 0.000 42.452 42.510 -0.096 0.000 0.000 13 c HN 0.000 7.606 8.230 -1.039 0.000 0.000