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 1hxl_1_C DATA FIRST_RESID 1 DATA SEQUENCE RccHPQcGMA 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 0.000 176.310 176.300 0.017 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 1.747 120.360 118.600 0.021 0.000 2.394 2 c HA 0.488 5.059 4.570 0.000 0.000 0.362 2 c C 1.148 175.261 174.090 0.038 0.000 1.268 2 c CA -0.201 56.148 56.329 0.033 0.000 1.828 2 c CB -0.128 42.403 42.510 0.034 0.000 2.442 2 c HN 0.702 nan 8.230 nan 0.000 0.549 3 c N 5.835 124.469 118.600 0.056 0.000 2.863 3 c HA 0.411 4.981 4.570 0.000 0.000 0.284 3 c C -0.001 174.141 174.090 0.086 0.000 1.426 3 c CA -0.177 56.183 56.329 0.052 0.000 1.782 3 c CB -2.115 40.420 42.510 0.042 0.000 2.554 3 c HN 0.932 nan 8.230 nan 0.000 0.566 4 H N 0.365 119.435 119.070 -0.000 0.000 2.771 4 H HA 0.254 4.810 4.556 -0.000 0.000 0.361 4 H C -2.440 172.888 175.328 -0.000 0.000 1.108 4 H CA -1.212 54.836 56.048 -0.000 0.000 1.201 4 H CB 2.699 32.461 29.762 -0.000 0.000 1.681 4 H HN -0.237 nan 8.280 nan 0.000 0.534 5 P HA -0.211 nan 4.420 nan 0.000 0.217 5 P C 1.432 178.809 177.300 0.129 0.000 1.148 5 P CA 1.625 64.694 63.100 -0.052 0.000 0.834 5 P CB 0.346 31.948 31.700 -0.164 0.000 0.783 6 Q N -0.114 119.929 119.800 0.405 0.000 2.096 6 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 6 Q C 1.441 177.507 176.000 0.111 0.000 0.982 6 Q CA 2.187 58.127 55.803 0.228 0.000 0.850 6 Q CB -0.876 27.946 28.738 0.140 0.000 0.901 6 Q HN 0.366 nan 8.270 nan 0.000 0.422 7 c N -1.542 117.124 118.600 0.111 0.000 2.524 7 c HA 0.671 5.241 4.570 0.000 0.000 0.301 7 c C 1.336 175.453 174.090 0.044 0.000 1.296 7 c CA -0.296 56.067 56.329 0.056 0.000 1.683 7 c CB -1.192 41.344 42.510 0.044 0.000 1.764 7 c HN 0.668 nan 8.230 nan 0.000 0.597 8 G N 0.958 109.786 108.800 0.047 0.000 2.132 8 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 8 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 8 G C -0.009 174.903 174.900 0.021 0.000 1.000 8 G CA 0.234 45.351 45.100 0.028 0.000 0.693 8 G HN 0.817 nan 8.290 nan 0.000 0.515 9 M N 0.406 120.021 119.600 0.025 0.000 2.248 9 M HA 0.420 4.900 4.480 0.000 0.000 0.343 9 M C 1.221 177.522 176.300 0.000 0.000 1.243 9 M CA 1.616 56.923 55.300 0.012 0.000 1.025 9 M CB 0.817 33.420 32.600 0.005 0.000 1.759 9 M HN 0.737 nan 8.290 nan 0.000 0.452 10 A N 4.035 126.855 122.820 -0.000 0.000 1.964 10 A HA 0.198 4.518 4.320 0.000 0.000 0.198 10 A C 0.518 178.099 177.584 -0.005 0.000 1.599 10 A CA -0.072 51.963 52.037 -0.003 0.000 0.968 10 A CB 0.060 19.060 19.000 -0.000 0.000 1.029 10 A HN 0.831 nan 8.150 nan 0.000 0.508 11 E N 1.273 121.471 120.200 -0.003 0.000 2.197 11 E HA 0.312 4.662 4.350 0.000 0.000 0.281 11 E C -0.844 175.753 176.600 -0.005 0.000 0.995 11 E CA -0.398 56.000 56.400 -0.003 0.000 0.808 11 E CB 0.685 30.384 29.700 -0.001 0.000 1.093 11 E HN 0.458 nan 8.360 nan 0.000 0.394 12 E N 2.192 122.387 120.200 -0.007 0.000 2.398 12 E HA 0.075 4.426 4.350 0.000 0.000 0.263 12 E C -0.451 176.146 176.600 -0.003 0.000 1.046 12 E CA -0.419 55.976 56.400 -0.009 0.000 0.908 12 E CB 0.873 30.566 29.700 -0.011 0.000 0.963 12 E HN 0.503 nan 8.360 nan 0.000 0.431 13 c N 0.000 118.599 118.600 -0.002 0.000 0.000 13 c HA 0.000 4.570 4.570 0.000 0.000 0.000 13 c CA 0.000 56.331 56.329 0.003 0.000 0.000 13 c CB 0.000 42.515 42.510 0.008 0.000 0.000 13 c HN 0.000 nan 8.230 nan 0.000 0.000