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 1ugw_1_F DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAKSS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -1.740 113.960 115.700 -0.001 0.000 2.677 4 S HA 0.773 5.243 4.470 0.000 0.000 0.304 4 S C 1.006 175.606 174.600 -0.001 0.000 1.108 4 S CA 0.068 58.268 58.200 -0.001 0.000 0.944 4 S CB 1.602 64.801 63.200 -0.001 0.000 1.127 4 S HN 2.150 nan 8.310 nan 0.000 0.511 5 G N 0.011 108.811 108.800 -0.000 0.000 3.210 5 G HA2 0.308 4.268 3.960 0.000 0.000 0.220 5 G HA3 0.308 4.268 3.960 0.000 0.000 0.220 5 G C 0.013 174.913 174.900 0.000 0.000 1.200 5 G CA -0.243 44.857 45.100 -0.000 0.000 0.834 5 G HN 0.657 nan 8.290 nan 0.000 0.524 6 I N 0.909 121.479 120.570 0.000 0.000 2.354 6 I HA 0.228 4.398 4.170 0.000 0.000 0.292 6 I C 0.456 176.573 176.117 0.001 0.000 0.989 6 I CA -0.620 60.680 61.300 0.000 0.000 1.188 6 I CB 1.881 39.881 38.000 0.000 0.000 1.342 6 I HN -0.029 nan 8.210 nan 0.000 0.457 7 S N 5.876 121.577 115.700 0.001 0.000 2.576 7 S HA 0.235 4.705 4.470 0.000 0.000 0.276 7 S C -0.364 174.237 174.600 0.002 0.000 1.339 7 S CA -0.386 57.815 58.200 0.002 0.000 1.039 7 S CB 0.591 63.792 63.200 0.003 0.000 0.902 7 S HN 0.662 nan 8.310 nan 0.000 0.516 8 Q N 1.250 121.051 119.800 0.002 0.000 2.458 8 Q HA 0.773 5.113 4.340 0.000 0.000 0.282 8 Q C -0.809 175.193 176.000 0.003 0.000 1.106 8 Q CA -1.086 54.718 55.803 0.002 0.000 0.814 8 Q CB 1.790 30.528 28.738 -0.000 0.000 1.425 8 Q HN 0.660 nan 8.270 nan 0.000 0.437 9 T N -2.637 111.919 114.554 0.004 0.000 2.843 9 T HA 0.486 4.836 4.350 0.000 0.000 0.302 9 T C -0.596 174.108 174.700 0.007 0.000 1.232 9 T CA -0.716 61.388 62.100 0.007 0.000 1.009 9 T CB 1.314 70.188 68.868 0.010 0.000 1.254 9 T HN 0.426 nan 8.240 nan 0.000 0.504 10 V N 1.969 121.889 119.914 0.010 0.000 2.740 10 V HA 0.372 4.492 4.120 0.000 0.000 0.303 10 V C 0.072 176.175 176.094 0.014 0.000 1.054 10 V CA 0.026 62.333 62.300 0.010 0.000 1.106 10 V CB 0.303 32.135 31.823 0.015 0.000 0.957 10 V HN 0.715 nan 8.190 nan 0.000 0.486 11 I N 5.221 125.795 120.570 0.006 0.000 2.499 11 I HA 0.475 4.645 4.170 0.000 0.000 0.288 11 I C -0.483 175.628 176.117 -0.010 0.000 1.048 11 I CA -0.782 60.522 61.300 0.007 0.000 1.062 11 I CB 2.078 40.075 38.000 -0.005 0.000 1.238 11 I HN 0.469 nan 8.210 nan 0.000 0.426 12 V N 2.607 122.530 119.914 0.014 0.000 2.667 12 V HA 1.100 5.220 4.120 0.000 0.000 0.308 12 V C 0.262 176.252 176.094 -0.174 0.000 1.048 12 V CA -0.116 62.162 62.300 -0.037 0.000 0.928 12 V CB 1.004 32.896 31.823 0.115 0.000 1.004 12 V HN 1.108 nan 8.190 nan 0.000 0.444 13 G N 3.116 111.579 108.800 -0.562 0.000 2.331 13 G HA2 0.188 4.148 3.960 0.000 0.000 0.479 13 G HA3 0.188 4.148 3.960 0.000 0.000 0.479 13 G C -2.908 171.691 174.900 -0.502 0.000 1.262 13 G CA -0.250 44.327 45.100 -0.872 0.000 1.029 13 G HN 1.095 nan 8.290 nan 0.000 0.487 14 P HA 0.599 nan 4.420 nan 0.000 0.281 14 P C -1.035 176.026 177.300 -0.398 0.000 1.264 14 P CA -0.503 62.421 63.100 -0.293 0.000 0.824 14 P CB 1.044 32.683 31.700 -0.102 0.000 1.092 15 W N 0.075 121.375 121.300 -0.000 0.000 2.529 15 W HA 0.486 5.146 4.660 -0.000 0.000 0.321 15 W C 0.537 177.056 176.519 -0.000 0.000 1.047 15 W CA 0.588 57.933 57.345 -0.000 0.000 1.216 15 W CB 1.843 31.303 29.460 -0.000 0.000 1.357 15 W HN 0.946 nan 8.180 nan 0.000 0.489 16 G N 0.997 109.907 108.800 0.183 0.000 2.250 16 G HA2 0.173 4.133 3.960 0.000 0.000 0.196 16 G HA3 0.173 4.133 3.960 0.000 0.000 0.196 16 G C -0.779 174.155 174.900 0.057 0.000 1.308 16 G CA -0.378 44.788 45.100 0.110 0.000 1.207 16 G HN 0.721 nan 8.290 nan 0.000 0.505 17 A N 0.273 123.116 122.820 0.038 0.000 2.520 17 A HA 0.537 4.857 4.320 0.000 0.000 0.235 17 A C 0.681 178.267 177.584 0.003 0.000 1.065 17 A CA 1.403 53.452 52.037 0.019 0.000 0.764 17 A CB 0.127 19.136 19.000 0.015 0.000 1.002 17 A HN 1.073 nan 8.150 nan 0.000 0.502 18 K N 1.127 121.524 120.400 -0.004 0.000 2.350 18 K HA 0.276 4.596 4.320 0.000 0.000 0.279 18 K C 0.466 177.053 176.600 -0.022 0.000 1.027 18 K CA 0.299 56.575 56.287 -0.019 0.000 0.969 18 K CB 0.424 32.915 32.500 -0.016 0.000 0.954 18 K HN 0.585 nan 8.250 nan 0.000 0.474 19 S N 1.211 116.891 115.700 -0.034 0.000 2.559 19 S HA 0.203 4.673 4.470 0.000 0.000 0.226 19 S C 0.078 174.659 174.600 -0.033 0.000 1.030 19 S CA 0.056 58.237 58.200 -0.032 0.000 0.956 19 S CB 0.916 64.093 63.200 -0.038 0.000 0.900 19 S HN 0.808 nan 8.310 nan 0.000 0.510 20 S N 0.000 115.677 115.700 -0.038 0.000 0.000 20 S HA 0.000 4.470 4.470 0.000 0.000 0.000 20 S CA 0.000 58.179 58.200 -0.035 0.000 0.000 20 S CB 0.000 63.174 63.200 -0.043 0.000 0.000 20 S HN 0.000 nan 8.310 nan 0.000 0.000