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 1qur_1_I DATA FIRST_RESID 49 DATA SEQUENCE GGGGNGDYEP IPEEA 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 49 G C 0.000 174.907 174.900 0.012 0.000 0.946 49 G CA 0.000 45.106 45.100 0.009 0.000 0.502 50 G N -0.755 108.054 108.800 0.015 0.000 2.760 50 G HA2 0.642 4.606 3.960 0.006 0.000 0.296 50 G HA3 0.642 4.606 3.960 0.006 0.000 0.296 50 G C 0.367 175.283 174.900 0.027 0.000 1.427 50 G CA 0.323 45.436 45.100 0.022 0.000 1.109 50 G HN 1.167 nan 8.290 nan 0.000 0.553 51 G N -0.228 108.593 108.800 0.036 0.000 2.815 51 G HA2 0.504 4.468 3.960 0.006 0.000 0.215 51 G HA3 0.504 4.468 3.960 0.006 0.000 0.215 51 G C 1.010 175.950 174.900 0.066 0.000 1.054 51 G CA 0.645 45.768 45.100 0.038 0.000 0.832 51 G HN 2.098 nan 8.290 nan 0.000 0.557 52 G N 0.463 109.320 108.800 0.095 0.000 2.392 52 G HA2 -0.163 3.801 3.960 0.006 0.000 0.256 52 G HA3 -0.163 3.801 3.960 0.006 0.000 0.256 52 G C -0.370 174.677 174.900 0.245 0.000 0.920 52 G CA 0.464 45.678 45.100 0.190 0.000 1.316 52 G HN 0.951 nan 8.290 nan 0.000 0.416 53 N N 0.621 119.439 118.700 0.196 0.000 2.732 53 N HA 0.559 5.303 4.740 0.006 0.000 0.247 53 N C 0.807 176.403 175.510 0.144 0.000 1.305 53 N CA 0.778 53.925 53.050 0.161 0.000 0.762 53 N CB 0.509 39.035 38.487 0.065 0.000 1.361 53 N HN 1.152 nan 8.380 nan 0.000 0.545 54 G N 1.639 110.562 108.800 0.205 0.000 3.751 54 G HA2 -0.119 3.844 3.960 0.006 0.000 0.216 54 G HA3 -0.119 3.844 3.960 0.006 0.000 0.216 54 G C 0.025 174.972 174.900 0.078 0.000 0.911 54 G CA 0.177 45.344 45.100 0.113 0.000 0.869 54 G HN 0.519 nan 8.290 nan 0.000 0.462 55 D N 0.371 120.785 120.400 0.024 0.000 2.402 55 D HA 0.242 4.886 4.640 0.006 0.000 0.216 55 D C -0.180 176.016 176.300 -0.173 0.000 1.128 55 D CA -0.428 53.517 54.000 -0.092 0.000 0.833 55 D CB -0.029 40.679 40.800 -0.153 0.000 0.971 55 D HN 0.339 nan 8.370 nan 0.000 0.503 56 Y N 1.731 122.031 120.300 -0.000 0.000 2.309 56 Y HA 0.256 4.806 4.550 -0.000 0.000 0.327 56 Y C 1.038 176.938 175.900 -0.000 0.000 1.172 56 Y CA -0.395 57.705 58.100 -0.000 0.000 1.280 56 Y CB 0.809 39.269 38.460 -0.000 0.000 1.234 56 Y HN -0.195 nan 8.280 nan 0.000 0.512 57 E N 4.158 124.436 120.200 0.129 0.000 2.259 57 E HA 0.251 4.604 4.350 0.006 0.000 0.281 57 E C -2.194 174.455 176.600 0.081 0.000 1.027 57 E CA -1.998 54.448 56.400 0.076 0.000 0.838 57 E CB 0.298 30.023 29.700 0.041 0.000 1.066 57 E HN 0.421 nan 8.360 nan 0.000 0.401 58 P HA -0.050 nan 4.420 nan 0.000 0.266 58 P C -0.804 176.515 177.300 0.033 0.000 1.186 58 P CA 0.497 63.622 63.100 0.041 0.000 0.767 58 P CB 0.416 32.133 31.700 0.029 0.000 0.820 59 I N 3.927 124.511 120.570 0.023 0.000 2.355 59 I HA 0.268 4.441 4.170 0.006 0.000 0.288 59 I C -1.569 174.554 176.117 0.011 0.000 0.999 59 I CA -2.141 59.169 61.300 0.017 0.000 1.163 59 I CB 1.148 39.155 38.000 0.012 0.000 1.316 59 I HN 0.319 nan 8.210 nan 0.000 0.454 60 P HA 0.032 nan 4.420 nan 0.000 0.269 60 P C 0.384 177.687 177.300 0.005 0.000 1.215 60 P CA -0.148 62.956 63.100 0.008 0.000 0.780 60 P CB 1.263 32.968 31.700 0.008 0.000 0.898 61 E N 1.171 121.374 120.200 0.004 0.000 2.204 61 E HA -0.193 4.161 4.350 0.006 0.000 0.195 61 E C 1.362 177.963 176.600 0.002 0.000 0.990 61 E CA 0.956 57.357 56.400 0.002 0.000 0.821 61 E CB 0.096 29.797 29.700 0.002 0.000 0.750 61 E HN 0.642 nan 8.360 nan 0.000 0.477 62 E N 0.006 120.207 120.200 0.003 0.000 2.515 62 E HA 0.002 4.355 4.350 0.006 0.000 0.201 62 E C 0.370 176.971 176.600 0.003 0.000 1.071 62 E CA 0.324 56.726 56.400 0.003 0.000 0.880 62 E CB 0.183 29.885 29.700 0.003 0.000 0.828 62 E HN 0.182 nan 8.360 nan 0.000 0.540 63 A N 0.000 122.822 122.820 0.003 0.000 0.000 63 A HA 0.000 4.324 4.320 0.006 0.000 0.000 63 A CA 0.000 52.039 52.037 0.003 0.000 0.000 63 A CB 0.000 19.003 19.000 0.005 0.000 0.000 63 A HN 0.000 nan 8.150 nan 0.000 0.000