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 3jzo_1_P DATA FIRST_RESID 1 DATA SEQUENCE LTFEHYWAQL TS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.064 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 1 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 2 T N -3.309 111.217 114.554 -0.046 0.000 2.918 2 T HA 0.377 4.723 4.350 -0.006 0.000 0.286 2 T C 0.605 175.434 174.700 0.215 0.000 1.026 2 T CA -0.533 61.630 62.100 0.104 0.000 1.031 2 T CB 2.065 70.969 68.868 0.059 0.000 1.046 2 T HN 0.072 nan 8.240 nan 0.000 0.479 3 F N 1.965 122.032 119.950 0.195 0.000 2.095 3 F HA -0.042 4.481 4.527 -0.007 0.000 0.298 3 F C 2.045 177.990 175.800 0.241 0.000 1.104 3 F CA 1.820 59.974 58.000 0.256 0.000 1.232 3 F CB -0.545 38.532 39.000 0.127 0.000 0.987 3 F HN 0.747 nan 8.300 nan 0.000 0.475 4 E N -0.763 119.461 120.200 0.040 0.000 2.097 4 E HA -0.293 4.053 4.350 -0.006 0.000 0.196 4 E C 2.013 178.575 176.600 -0.063 0.000 1.000 4 E CA 1.786 58.168 56.400 -0.030 0.000 0.804 4 E CB -0.717 29.032 29.700 0.081 0.000 0.740 4 E HN 0.700 nan 8.360 nan 0.000 0.454 5 H N -0.565 118.407 119.070 -0.163 0.000 2.290 5 H HA -0.165 4.390 4.556 -0.003 0.000 0.298 5 H C 1.624 176.795 175.328 -0.261 0.000 1.087 5 H CA 1.897 57.794 56.048 -0.252 0.000 1.291 5 H CB -0.344 29.174 29.762 -0.407 0.000 1.369 5 H HN 0.292 nan 8.280 nan 0.000 0.492 6 Y N -1.167 119.043 120.300 -0.150 0.000 2.200 6 Y HA -0.256 4.288 4.550 -0.009 0.000 0.290 6 Y C 2.792 178.550 175.900 -0.236 0.000 1.137 6 Y CA 0.797 58.782 58.100 -0.192 0.000 1.163 6 Y CB -0.475 37.960 38.460 -0.042 0.000 0.988 6 Y HN 0.390 nan 8.280 nan 0.000 0.518 7 W N 1.067 122.142 121.300 -0.376 0.000 2.358 7 W HA -0.251 4.409 4.660 -0.000 0.000 0.303 7 W C 2.307 178.685 176.519 -0.235 0.000 1.208 7 W CA 1.762 58.861 57.345 -0.409 0.000 1.274 7 W CB -0.335 28.661 29.460 -0.773 0.000 1.138 7 W HN 0.082 nan 8.180 nan 0.000 0.515 8 A N 0.481 123.231 122.820 -0.118 0.000 2.024 8 A HA -0.254 4.063 4.320 -0.006 0.000 0.220 8 A C 1.832 179.285 177.584 -0.219 0.000 1.164 8 A CA 1.548 53.502 52.037 -0.138 0.000 0.643 8 A CB -0.772 18.171 19.000 -0.095 0.000 0.806 8 A HN 0.378 nan 8.150 nan 0.000 0.451 9 Q N -0.157 119.490 119.800 -0.256 0.000 2.291 9 Q HA -0.033 4.303 4.340 -0.006 0.000 0.205 9 Q C 1.861 177.724 176.000 -0.229 0.000 0.970 9 Q CA 0.841 56.511 55.803 -0.221 0.000 0.876 9 Q CB -0.489 28.133 28.738 -0.193 0.000 0.935 9 Q HN 0.755 nan 8.270 nan 0.000 0.455 10 L N 0.856 121.874 121.223 -0.341 0.000 2.376 10 L HA -0.030 4.306 4.340 -0.006 0.000 0.219 10 L C 0.946 177.651 176.870 -0.275 0.000 1.133 10 L CA 0.762 55.384 54.840 -0.363 0.000 0.816 10 L CB -0.457 41.231 42.059 -0.619 0.000 0.933 10 L HN 0.161 nan 8.230 nan 0.000 0.449 11 T N -3.576 110.838 114.554 -0.234 0.000 2.893 11 T HA 0.499 4.845 4.350 -0.006 0.000 0.291 11 T C 0.032 174.667 174.700 -0.108 0.000 1.028 11 T CA -0.693 61.317 62.100 -0.150 0.000 0.995 11 T CB 2.189 70.982 68.868 -0.125 0.000 1.051 11 T HN 0.094 nan 8.240 nan 0.000 0.470 12 S N 0.000 115.653 115.700 -0.078 0.000 2.498 12 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 12 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 12 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517