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 2qbw_1_B DATA FIRST_RESID 6 DATA SEQUENCE PQPVDSWV 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.309 177.300 0.015 0.000 1.155 6 P CA 0.000 63.107 63.100 0.011 0.000 0.800 6 P CB 0.000 31.706 31.700 0.010 0.000 0.726 7 Q N 1.746 121.554 119.800 0.013 0.000 2.395 7 Q HA 0.429 4.703 4.340 -0.110 0.000 0.271 7 Q C -1.744 174.267 176.000 0.018 0.000 1.026 7 Q CA -0.972 54.841 55.803 0.016 0.000 0.900 7 Q CB -0.020 28.726 28.738 0.013 0.000 1.266 7 Q HN 0.209 nan 8.270 nan 0.000 0.430 8 P HA -0.009 nan 4.420 nan 0.000 0.274 8 P C 0.096 177.405 177.300 0.015 0.000 1.237 8 P CA -0.390 62.727 63.100 0.029 0.000 0.793 8 P CB 1.053 32.782 31.700 0.049 0.000 0.977 9 V N -2.888 117.028 119.914 0.004 0.000 3.380 9 V HA 0.245 4.299 4.120 -0.110 0.000 0.307 9 V C -0.043 176.035 176.094 -0.028 0.000 1.434 9 V CA -0.135 62.159 62.300 -0.010 0.000 1.075 9 V CB -0.252 31.563 31.823 -0.014 0.000 0.954 9 V HN 0.574 nan 8.190 nan 0.000 0.444 10 D N -0.096 120.285 120.400 -0.032 0.000 2.419 10 D HA 0.642 5.216 4.640 -0.110 0.000 0.234 10 D C -0.748 175.514 176.300 -0.063 0.000 1.014 10 D CA -0.531 53.417 54.000 -0.086 0.000 0.919 10 D CB 2.142 42.846 40.800 -0.161 0.000 1.366 10 D HN 0.120 nan 8.370 nan 0.000 0.490 11 S N -0.155 115.471 115.700 -0.123 0.000 2.547 11 S HA 0.387 4.791 4.470 -0.110 0.000 0.281 11 S C -1.164 173.355 174.600 -0.134 0.000 1.118 11 S CA -0.858 57.319 58.200 -0.038 0.000 0.947 11 S CB 0.823 64.022 63.200 -0.002 0.000 1.053 11 S HN 0.418 nan 8.310 nan 0.000 0.482 12 W N 2.717 124.017 121.300 -0.000 0.000 2.261 12 W HA 0.546 5.206 4.660 -0.000 0.000 0.323 12 W C 0.387 176.906 176.519 -0.000 0.000 1.243 12 W CA -0.264 57.081 57.345 -0.000 0.000 1.210 12 W CB 0.712 30.172 29.460 -0.000 0.000 1.149 12 W HN 0.540 nan 8.180 nan 0.000 0.562 13 V N 0.000 120.025 119.914 0.186 0.000 2.409 13 V HA 0.000 4.054 4.120 -0.110 0.000 0.244 13 V CA 0.000 62.367 62.300 0.111 0.000 1.235 13 V CB 0.000 31.842 31.823 0.031 0.000 1.184 13 V HN 0.000 nan 8.190 nan 0.000 0.556