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 1om9_1_Q DATA FIRST_RESID 4 DATA SEQUENCE DFGGFEAAET 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.193 176.300 -0.179 0.000 2.045 4 D CA 0.000 53.942 54.000 -0.096 0.000 0.868 4 D CB 0.000 40.802 40.800 0.003 0.000 0.688 5 F N 0.864 120.773 119.950 -0.070 0.000 2.375 5 F HA 0.575 5.102 4.527 0.000 0.000 0.333 5 F C 1.640 177.367 175.800 -0.122 0.000 1.104 5 F CA 0.300 58.233 58.000 -0.112 0.000 1.149 5 F CB 1.199 40.105 39.000 -0.157 0.000 1.190 5 F HN 0.271 nan 8.300 nan 0.000 0.533 6 G N 0.868 109.688 108.800 0.034 0.000 2.553 6 G HA2 0.449 4.409 3.960 0.000 0.000 0.278 6 G HA3 0.449 4.409 3.960 0.000 0.000 0.278 6 G C 0.105 174.960 174.900 -0.075 0.000 1.349 6 G CA -0.353 44.736 45.100 -0.019 0.000 1.037 6 G HN 0.904 nan 8.290 nan 0.000 0.508 7 G N -1.806 106.954 108.800 -0.067 0.000 2.562 7 G HA2 0.470 4.430 3.960 0.000 0.000 0.275 7 G HA3 0.470 4.430 3.960 0.000 0.000 0.275 7 G C -0.862 173.956 174.900 -0.137 0.000 1.196 7 G CA -0.725 44.333 45.100 -0.070 0.000 0.908 7 G HN 0.306 nan 8.290 nan 0.000 0.524 8 F N 0.730 120.699 119.950 0.031 0.000 2.467 8 F HA 0.218 4.745 4.527 0.000 0.000 0.362 8 F C 0.969 176.781 175.800 0.020 0.000 1.090 8 F CA -0.064 57.949 58.000 0.022 0.000 1.202 8 F CB 1.086 40.088 39.000 0.003 0.000 1.113 8 F HN 0.194 nan 8.300 nan 0.000 0.541 9 E N 2.623 122.936 120.200 0.188 0.000 2.231 9 E HA 0.688 5.039 4.350 0.000 0.000 0.277 9 E C -0.358 176.316 176.600 0.123 0.000 0.999 9 E CA -0.517 55.956 56.400 0.122 0.000 0.827 9 E CB 1.950 31.695 29.700 0.075 0.000 1.101 9 E HN 0.629 nan 8.360 nan 0.000 0.393 10 A N 1.096 123.965 122.820 0.082 0.000 2.486 10 A HA 0.825 5.145 4.320 0.000 0.000 0.277 10 A C -0.915 176.694 177.584 0.041 0.000 1.282 10 A CA -0.311 51.761 52.037 0.058 0.000 0.784 10 A CB 1.040 20.066 19.000 0.043 0.000 1.350 10 A HN 0.582 nan 8.150 nan 0.000 0.454 11 A N -0.336 122.502 122.820 0.030 0.000 2.293 11 A HA 0.569 4.889 4.320 0.000 0.000 0.302 11 A C -0.214 177.381 177.584 0.018 0.000 1.119 11 A CA -0.458 51.593 52.037 0.023 0.000 0.823 11 A CB -0.180 18.831 19.000 0.018 0.000 1.097 11 A HN 0.716 nan 8.150 nan 0.000 0.491 12 E N 1.683 121.893 120.200 0.016 0.000 2.562 12 E HA 0.080 4.430 4.350 0.000 0.000 0.241 12 E C 0.037 176.643 176.600 0.010 0.000 1.136 12 E CA 0.436 56.843 56.400 0.013 0.000 0.952 12 E CB -0.131 29.576 29.700 0.011 0.000 0.975 12 E HN 0.601 nan 8.360 nan 0.000 0.494 13 T N 0.000 114.559 114.554 0.009 0.000 3.816 13 T HA 0.000 4.350 4.350 0.000 0.000 0.228 13 T CA 0.000 62.103 62.100 0.006 0.000 1.349 13 T CB 0.000 68.871 68.868 0.004 0.000 0.612 13 T HN 0.000 nan 8.240 nan 0.000 0.658