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 1hxz_1_C DATA FIRST_RESID 1 DATA SEQUENCE RCCHPQCGMV EEC 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.311 176.300 0.018 0.000 0.893 1 R CA 0.000 56.107 56.100 0.012 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 C N 3.233 122.545 119.300 0.021 0.000 2.373 2 C HA 0.511 4.971 4.460 -0.000 0.000 0.354 2 C C 1.341 176.353 174.990 0.037 0.000 1.249 2 C CA -0.159 58.879 59.018 0.034 0.000 1.784 2 C CB -0.835 26.925 27.740 0.033 0.000 2.408 2 C HN 0.657 nan 8.230 nan 0.000 0.542 3 C N 5.489 124.821 119.300 0.055 0.000 3.125 3 C HA 0.376 4.836 4.460 -0.000 0.000 0.284 3 C C 0.178 175.213 174.990 0.074 0.000 1.386 3 C CA -0.140 58.907 59.018 0.048 0.000 1.763 3 C CB -2.000 25.764 27.740 0.041 0.000 2.377 3 C HN 0.924 nan 8.230 nan 0.000 0.620 4 H N 0.439 119.509 119.070 -0.000 0.000 2.717 4 H HA 0.260 4.816 4.556 -0.000 0.000 0.366 4 H C -2.361 172.967 175.328 -0.000 0.000 1.132 4 H CA -1.283 54.765 56.048 -0.000 0.000 1.180 4 H CB 2.647 32.409 29.762 -0.000 0.000 1.678 4 H HN -0.225 nan 8.280 nan 0.000 0.537 5 P HA -0.182 nan 4.420 nan 0.000 0.217 5 P C 1.429 178.802 177.300 0.122 0.000 1.148 5 P CA 1.431 64.501 63.100 -0.049 0.000 0.834 5 P CB 0.299 31.905 31.700 -0.155 0.000 0.783 6 Q N -0.549 119.469 119.800 0.363 0.000 2.124 6 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 6 Q C 1.202 177.265 176.000 0.105 0.000 0.977 6 Q CA 1.701 57.624 55.803 0.200 0.000 0.850 6 Q CB -0.410 28.413 28.738 0.142 0.000 0.901 6 Q HN 0.325 nan 8.270 nan 0.000 0.429 7 C N -1.219 118.146 119.300 0.109 0.000 2.449 7 C HA 0.590 5.050 4.460 -0.000 0.000 0.322 7 C C 1.283 176.299 174.990 0.044 0.000 1.309 7 C CA -0.261 58.791 59.018 0.056 0.000 1.657 7 C CB -1.236 26.531 27.740 0.045 0.000 1.718 7 C HN 0.623 nan 8.230 nan 0.000 0.596 8 G N 0.843 109.670 108.800 0.045 0.000 2.137 8 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.237 8 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.237 8 G C 0.025 174.938 174.900 0.020 0.000 1.002 8 G CA 0.240 45.356 45.100 0.027 0.000 0.702 8 G HN 0.800 nan 8.290 nan 0.000 0.515 9 M N 0.607 120.221 119.600 0.023 0.000 2.261 9 M HA 0.284 4.764 4.480 -0.000 0.000 0.350 9 M C 1.267 177.567 176.300 -0.000 0.000 1.343 9 M CA 0.656 55.962 55.300 0.010 0.000 1.003 9 M CB 0.733 33.333 32.600 0.000 0.000 1.848 9 M HN 0.052 nan 8.290 nan 0.000 0.456 10 V N 3.778 123.692 119.914 -0.000 0.000 2.721 10 V HA 0.062 4.182 4.120 -0.000 0.000 0.236 10 V C 0.495 176.585 176.094 -0.006 0.000 1.116 10 V CA 0.964 63.262 62.300 -0.003 0.000 1.148 10 V CB 0.034 31.857 31.823 -0.000 0.000 0.886 10 V HN 0.919 nan 8.190 nan 0.000 0.490 11 E N 0.778 120.975 120.200 -0.005 0.000 2.191 11 E HA 0.432 4.782 4.350 -0.000 0.000 0.274 11 E C -0.921 175.675 176.600 -0.008 0.000 0.948 11 E CA -0.623 55.773 56.400 -0.006 0.000 0.802 11 E CB 1.512 31.209 29.700 -0.003 0.000 1.137 11 E HN 0.415 nan 8.360 nan 0.000 0.397 12 E N 1.290 121.483 120.200 -0.011 0.000 2.422 12 E HA 0.088 4.438 4.350 -0.000 0.000 0.260 12 E C -0.430 176.166 176.600 -0.006 0.000 1.108 12 E CA -0.328 56.065 56.400 -0.013 0.000 0.943 12 E CB 0.706 30.397 29.700 -0.015 0.000 0.961 12 E HN 0.488 nan 8.360 nan 0.000 0.443 13 C N 0.000 119.297 119.300 -0.005 0.000 0.000 13 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 13 C CA 0.000 59.018 59.018 -0.000 0.000 0.000 13 C CB 0.000 27.743 27.740 0.005 0.000 0.000 13 C HN 0.000 nan 8.230 nan 0.000 0.000