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_D 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 0.000 176.311 176.300 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 2.041 120.654 118.600 0.021 0.000 2.482 2 c HA 0.459 5.029 4.570 -0.000 0.000 0.378 2 c C 1.130 175.243 174.090 0.038 0.000 1.284 2 c CA -0.164 56.185 56.329 0.033 0.000 1.826 2 c CB -0.331 42.200 42.510 0.034 0.000 2.473 2 c HN 0.703 nan 8.230 nan 0.000 0.562 3 c N 5.946 124.579 118.600 0.056 0.000 2.976 3 c HA 0.405 4.975 4.570 -0.000 0.000 0.274 3 c C 0.007 174.145 174.090 0.081 0.000 1.487 3 c CA -0.196 56.163 56.329 0.050 0.000 1.789 3 c CB -2.080 40.454 42.510 0.040 0.000 2.771 3 c HN 0.933 nan 8.230 nan 0.000 0.551 4 H N 0.422 119.492 119.070 -0.000 0.000 2.771 4 H HA 0.254 4.810 4.556 -0.000 0.000 0.361 4 H C -2.414 172.914 175.328 -0.000 0.000 1.108 4 H CA -1.214 54.834 56.048 -0.000 0.000 1.201 4 H CB 2.729 32.491 29.762 -0.000 0.000 1.681 4 H HN -0.226 nan 8.280 nan 0.000 0.534 5 P HA -0.199 nan 4.420 nan 0.000 0.217 5 P C 1.413 178.778 177.300 0.108 0.000 1.151 5 P CA 1.523 64.585 63.100 -0.063 0.000 0.849 5 P CB 0.266 31.865 31.700 -0.168 0.000 0.787 6 Q N -0.442 119.566 119.800 0.345 0.000 2.170 6 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 6 Q C 1.170 177.235 176.000 0.108 0.000 0.976 6 Q CA 1.628 57.554 55.803 0.205 0.000 0.858 6 Q CB -0.416 28.422 28.738 0.168 0.000 0.907 6 Q HN 0.334 nan 8.270 nan 0.000 0.433 7 c N -1.421 117.247 118.600 0.113 0.000 2.524 7 c HA 0.628 5.198 4.570 -0.000 0.000 0.301 7 c C 1.282 175.399 174.090 0.044 0.000 1.296 7 c CA -0.270 56.093 56.329 0.057 0.000 1.683 7 c CB -1.125 41.413 42.510 0.046 0.000 1.764 7 c HN 0.605 nan 8.230 nan 0.000 0.597 8 G N 0.989 109.816 108.800 0.045 0.000 2.132 8 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.228 8 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.228 8 G C 0.002 174.914 174.900 0.020 0.000 1.000 8 G CA 0.247 45.363 45.100 0.027 0.000 0.693 8 G HN 0.812 nan 8.290 nan 0.000 0.515 9 M N 0.571 120.185 119.600 0.023 0.000 2.261 9 M HA 0.411 4.891 4.480 -0.000 0.000 0.350 9 M C 1.337 177.637 176.300 0.000 0.000 1.343 9 M CA 1.436 56.742 55.300 0.011 0.000 1.003 9 M CB 0.747 33.348 32.600 0.002 0.000 1.848 9 M HN 0.661 nan 8.290 nan 0.000 0.456 10 A N 4.703 127.523 122.820 0.000 0.000 1.983 10 A HA 0.157 4.476 4.320 -0.000 0.000 0.207 10 A C 0.331 177.911 177.584 -0.006 0.000 1.412 10 A CA 0.396 52.432 52.037 -0.003 0.000 0.750 10 A CB -0.002 18.998 19.000 0.000 0.000 1.047 10 A HN 0.859 nan 8.150 nan 0.000 0.504 11 E N 0.843 121.040 120.200 -0.004 0.000 2.212 11 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 11 E C -1.114 175.481 176.600 -0.007 0.000 0.956 11 E CA -0.743 55.654 56.400 -0.006 0.000 0.825 11 E CB 1.060 30.759 29.700 -0.003 0.000 1.167 11 E HN 0.380 nan 8.360 nan 0.000 0.400 12 E N 1.016 121.211 120.200 -0.010 0.000 2.390 12 E HA 0.132 4.482 4.350 -0.000 0.000 0.261 12 E C -0.431 176.166 176.600 -0.005 0.000 1.076 12 E CA -0.538 55.855 56.400 -0.011 0.000 0.905 12 E CB 0.883 30.575 29.700 -0.013 0.000 0.984 12 E HN 0.454 nan 8.360 nan 0.000 0.427 13 c N 0.000 118.598 118.600 -0.003 0.000 0.000 13 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 13 c CA 0.000 56.330 56.329 0.001 0.000 0.000 13 c CB 0.000 42.514 42.510 0.007 0.000 0.000 13 c HN 0.000 nan 8.230 nan 0.000 0.000