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 3lo4_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGALWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.242 177.584 -0.570 0.000 1.274 1 A CA 0.000 51.849 52.037 -0.313 0.000 0.836 1 A CB 0.000 18.775 19.000 -0.375 0.000 0.831 2 c N 0.162 118.403 118.600 -0.599 0.000 2.364 2 c HA 0.874 5.440 4.570 -0.007 0.000 0.356 2 c C -0.572 173.024 174.090 -0.824 0.000 1.201 2 c CA -0.205 55.738 56.329 -0.643 0.000 2.227 2 c CB -0.221 41.949 42.510 -0.566 0.000 2.387 2 c HN 0.640 nan 8.230 nan 0.000 0.546 3 Y N -0.858 119.314 120.300 -0.213 0.000 2.609 3 Y HA 0.516 5.064 4.550 -0.004 0.000 0.342 3 Y C -0.035 175.831 175.900 -0.056 0.000 1.058 3 Y CA -0.873 57.160 58.100 -0.112 0.000 1.055 3 Y CB 0.938 39.346 38.460 -0.087 0.000 1.292 3 Y HN 0.554 nan 8.280 nan 0.000 0.476 4 c N 2.421 121.070 118.600 0.083 0.000 2.303 4 c HA 0.731 5.297 4.570 -0.007 0.000 0.326 4 c C -0.224 174.008 174.090 0.237 0.000 1.285 4 c CA -0.896 55.479 56.329 0.076 0.000 1.675 4 c CB -0.087 42.197 42.510 -0.377 0.000 2.289 4 c HN 0.701 nan 8.230 nan 0.000 0.512 5 R N 2.661 123.437 120.500 0.460 0.000 2.725 5 R HA 0.723 5.059 4.340 -0.007 0.000 0.277 5 R C -1.521 175.030 176.300 0.418 0.000 0.987 5 R CA -0.610 55.764 56.100 0.457 0.000 0.901 5 R CB 2.000 32.428 30.300 0.212 0.000 1.207 5 R HN 0.614 nan 8.270 nan 0.000 0.463 6 I N 3.013 123.726 120.570 0.239 0.000 2.465 6 I HA 0.312 4.478 4.170 -0.007 0.000 0.291 6 I C -1.304 174.811 176.117 -0.003 0.000 1.014 6 I CA -1.590 59.700 61.300 -0.018 0.000 1.093 6 I CB 2.407 40.218 38.000 -0.316 0.000 1.267 6 I HN 0.564 nan 8.210 nan 0.000 0.431 7 P HA 0.418 nan 4.420 nan 0.000 0.264 7 P C -0.296 177.016 177.300 0.022 0.000 1.259 7 P CA 0.191 63.281 63.100 -0.017 0.000 0.841 7 P CB 1.013 32.698 31.700 -0.026 0.000 1.232 8 A N -0.870 121.974 122.820 0.040 0.000 2.599 8 A HA 0.540 4.856 4.320 -0.007 0.000 0.290 8 A C -0.455 177.159 177.584 0.051 0.000 1.101 8 A CA -0.542 51.520 52.037 0.041 0.000 0.674 8 A CB 0.516 19.526 19.000 0.017 0.000 1.277 8 A HN 0.090 nan 8.150 nan 0.000 0.419 9 c N 0.495 119.119 118.600 0.039 0.000 2.705 9 c HA 0.461 5.027 4.570 -0.007 0.000 0.365 9 c C 0.994 175.090 174.090 0.009 0.000 1.353 9 c CA 0.033 56.378 56.329 0.028 0.000 2.339 9 c CB -0.868 41.647 42.510 0.008 0.000 2.576 9 c HN 0.726 nan 8.230 nan 0.000 0.716 10 I N 0.493 121.061 120.570 -0.002 0.000 2.797 10 I HA 0.642 4.808 4.170 -0.007 0.000 0.310 10 I C 0.450 176.559 176.117 -0.014 0.000 0.990 10 I CA -0.558 60.733 61.300 -0.014 0.000 1.228 10 I CB 0.530 38.509 38.000 -0.034 0.000 1.406 10 I HN 0.674 nan 8.210 nan 0.000 0.534 11 A N 3.094 125.905 122.820 -0.015 0.000 2.520 11 A HA 0.453 4.769 4.320 -0.007 0.000 0.245 11 A C 1.191 178.769 177.584 -0.011 0.000 1.072 11 A CA 0.509 52.538 52.037 -0.013 0.000 0.761 11 A CB -0.747 18.245 19.000 -0.012 0.000 1.004 11 A HN 1.815 nan 8.150 nan 0.000 0.499 12 G N 1.594 110.389 108.800 -0.008 0.000 2.179 12 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.220 12 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.220 12 G C -0.105 174.799 174.900 0.007 0.000 0.990 12 G CA 0.344 45.443 45.100 -0.001 0.000 0.646 12 G HN 0.844 nan 8.290 nan 0.000 0.517 13 E N -0.802 119.399 120.200 0.001 0.000 2.299 13 E HA 0.706 5.052 4.350 -0.007 0.000 0.265 13 E C -0.395 176.188 176.600 -0.029 0.000 0.911 13 E CA -1.183 55.222 56.400 0.007 0.000 0.789 13 E CB 1.740 31.451 29.700 0.018 0.000 1.246 13 E HN 0.120 nan 8.360 nan 0.000 0.427 14 R N 1.297 121.765 120.500 -0.053 0.000 2.445 14 R HA 0.261 4.597 4.340 -0.007 0.000 0.308 14 R C -0.932 175.187 176.300 -0.302 0.000 0.961 14 R CA -0.629 55.346 56.100 -0.209 0.000 0.862 14 R CB 1.041 31.146 30.300 -0.325 0.000 1.144 14 R HN 0.390 nan 8.270 nan 0.000 0.447 15 R N 3.776 124.113 120.500 -0.271 0.000 2.316 15 R HA 0.088 4.424 4.340 -0.007 0.000 0.314 15 R C -0.380 175.724 176.300 -0.327 0.000 1.069 15 R CA 0.246 56.240 56.100 -0.177 0.000 0.959 15 R CB 0.412 30.677 30.300 -0.059 0.000 0.987 15 R HN 0.739 nan 8.270 nan 0.000 0.446 16 Y N 2.701 123.050 120.300 0.082 0.000 2.481 16 Y HA 0.330 4.877 4.550 -0.004 0.000 0.258 16 Y C 1.285 177.314 175.900 0.215 0.000 1.103 16 Y CA 0.851 59.048 58.100 0.161 0.000 1.287 16 Y CB 1.406 39.992 38.460 0.210 0.000 1.108 16 Y HN 0.869 nan 8.280 nan 0.000 0.529 17 G N -1.335 107.682 108.800 0.362 0.000 2.498 17 G HA2 0.328 4.284 3.960 -0.007 0.000 0.181 17 G HA3 0.328 4.284 3.960 -0.007 0.000 0.181 17 G C -1.250 173.810 174.900 0.266 0.000 1.169 17 G CA -0.594 44.663 45.100 0.262 0.000 0.992 17 G HN -0.212 nan 8.290 nan 0.000 0.490 18 T N -0.245 114.432 114.554 0.205 0.000 2.893 18 T HA 0.559 4.905 4.350 -0.007 0.000 0.293 18 T C -0.577 174.224 174.700 0.169 0.000 1.027 18 T CA -0.219 62.003 62.100 0.204 0.000 0.988 18 T CB 1.363 70.317 68.868 0.144 0.000 1.043 18 T HN 0.774 nan 8.240 nan 0.000 0.461 19 c N 2.909 121.663 118.600 0.257 0.000 2.365 19 c HA 0.635 5.201 4.570 -0.007 0.000 0.351 19 c C 0.348 174.621 174.090 0.305 0.000 1.240 19 c CA -0.990 55.458 56.329 0.199 0.000 2.062 19 c CB -0.510 42.090 42.510 0.151 0.000 2.387 19 c HN 0.770 nan 8.230 nan 0.000 0.537 20 I N 2.802 123.500 120.570 0.213 0.000 2.330 20 I HA 0.289 4.455 4.170 -0.007 0.000 0.286 20 I C -0.852 175.420 176.117 0.258 0.000 1.025 20 I CA -0.127 61.316 61.300 0.240 0.000 1.197 20 I CB 0.330 38.405 38.000 0.126 0.000 1.358 20 I HN 0.663 nan 8.210 nan 0.000 0.467 21 Y N 6.306 126.754 120.300 0.246 0.000 2.315 21 Y HA 0.245 4.790 4.550 -0.009 0.000 0.324 21 Y C -0.112 175.966 175.900 0.297 0.000 1.062 21 Y CA -0.791 57.379 58.100 0.117 0.000 1.159 21 Y CB 0.930 39.200 38.460 -0.318 0.000 1.145 21 Y HN 0.515 nan 8.280 nan 0.000 0.442 22 Q N 4.597 124.120 119.800 -0.462 0.000 2.452 22 Q HA -0.215 4.121 4.340 -0.007 0.000 0.318 22 Q C 1.055 177.017 176.000 -0.063 0.000 1.386 22 Q CA 1.627 57.207 55.803 -0.372 0.000 0.872 22 Q CB -1.640 26.706 28.738 -0.653 0.000 1.151 22 Q HN 1.589 nan 8.270 nan 0.000 0.417 23 G N -2.380 106.423 108.800 0.005 0.000 2.159 23 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.256 23 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.256 23 G C 0.187 175.122 174.900 0.058 0.000 0.977 23 G CA 0.404 45.522 45.100 0.029 0.000 0.652 23 G HN 1.280 nan 8.290 nan 0.000 0.531 24 A N -0.670 122.238 122.820 0.146 0.000 2.423 24 A HA 0.892 5.208 4.320 -0.007 0.000 0.304 24 A C -0.262 177.395 177.584 0.122 0.000 1.104 24 A CA -0.715 51.342 52.037 0.033 0.000 0.757 24 A CB 1.320 20.220 19.000 -0.166 0.000 1.313 24 A HN 0.730 nan 8.150 nan 0.000 0.423 25 L N 0.492 121.680 121.223 -0.059 0.000 2.325 25 L HA 0.600 4.936 4.340 -0.007 0.000 0.279 25 L C -1.126 175.706 176.870 -0.064 0.000 1.054 25 L CA -0.247 54.639 54.840 0.077 0.000 0.804 25 L CB 1.159 43.243 42.059 0.041 0.000 1.200 25 L HN 0.795 nan 8.230 nan 0.000 0.436 26 W N 0.850 122.214 121.300 0.107 0.000 3.033 26 W HA 0.676 5.334 4.660 -0.003 0.000 0.336 26 W C -0.399 176.195 176.519 0.125 0.000 1.173 26 W CA -0.787 56.627 57.345 0.115 0.000 1.185 26 W CB 1.549 31.094 29.460 0.142 0.000 1.425 26 W HN 0.430 nan 8.180 nan 0.000 0.536 27 A N 2.231 125.260 122.820 0.349 0.000 2.450 27 A HA 0.439 4.755 4.320 -0.007 0.000 0.255 27 A C -1.202 176.580 177.584 0.330 0.000 1.096 27 A CA -0.133 52.063 52.037 0.264 0.000 0.778 27 A CB -0.113 18.988 19.000 0.168 0.000 1.031 27 A HN 0.541 nan 8.150 nan 0.000 0.494 28 F N 3.250 123.293 119.950 0.155 0.000 2.411 28 F HA 0.524 5.047 4.527 -0.006 0.000 0.355 28 F C -0.304 175.596 175.800 0.166 0.000 1.117 28 F CA -1.092 56.991 58.000 0.138 0.000 1.139 28 F CB 0.646 39.717 39.000 0.119 0.000 1.120 28 F HN 0.523 nan 8.300 nan 0.000 0.493 29 c N 5.390 123.743 118.600 -0.412 0.000 2.482 29 c HA 0.733 5.299 4.570 -0.007 0.000 0.317 29 c C -0.503 173.421 174.090 -0.277 0.000 1.197 29 c CA -0.965 55.245 56.329 -0.197 0.000 1.432 29 c CB 0.069 42.576 42.510 -0.004 0.000 2.062 29 c HN 0.988 nan 8.230 nan 0.000 0.471 30 c N 0.000 118.570 118.600 -0.051 0.000 2.653 30 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 30 c CA 0.000 56.317 56.329 -0.019 0.000 1.963 30 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568