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 3aa6_1_C DATA FIRST_RESID 485 DATA SEQUENCE NLLHLTANRP KMPGRRLPGR FNG 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 485 N HA 0.000 nan 4.740 nan 0.000 0.220 485 N C 0.000 175.458 175.510 -0.087 0.000 1.280 485 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 485 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 486 L N 0.670 121.807 121.223 -0.143 0.000 2.379 486 L HA 0.497 4.837 4.340 0.000 0.000 0.269 486 L C 0.089 176.648 176.870 -0.519 0.000 1.084 486 L CA -0.993 53.695 54.840 -0.253 0.000 0.802 486 L CB 0.864 42.813 42.059 -0.184 0.000 1.175 486 L HN 0.040 nan 8.230 nan 0.000 0.448 487 L N 2.523 123.523 121.223 -0.372 0.000 2.319 487 L HA 0.218 4.559 4.340 0.000 0.000 0.280 487 L C -0.326 176.318 176.870 -0.376 0.000 1.099 487 L CA 0.269 54.915 54.840 -0.324 0.000 0.828 487 L CB 0.140 42.114 42.059 -0.142 0.000 1.150 487 L HN 0.371 nan 8.230 nan 0.000 0.442 488 H N 7.267 126.335 119.070 -0.004 0.000 2.643 488 H HA 0.219 4.775 4.556 0.000 0.000 0.259 488 H C 0.999 176.324 175.328 -0.004 0.000 1.298 488 H CA -0.281 55.764 56.048 -0.005 0.000 1.301 488 H CB 0.754 30.512 29.762 -0.006 0.000 1.422 488 H HN 0.730 nan 8.280 nan 0.000 0.521 489 L N 1.157 122.426 121.223 0.077 0.000 2.127 489 L HA -0.191 4.149 4.340 0.000 0.000 0.211 489 L C 2.476 179.375 176.870 0.048 0.000 1.089 489 L CA 1.924 56.792 54.840 0.047 0.000 0.757 489 L CB -0.416 41.659 42.059 0.026 0.000 0.899 489 L HN 0.486 nan 8.230 nan 0.000 0.434 490 T N -3.309 111.279 114.554 0.057 0.000 3.072 490 T HA 0.030 4.381 4.350 0.000 0.000 0.266 490 T C 1.794 176.509 174.700 0.025 0.000 1.127 490 T CA 0.660 62.780 62.100 0.033 0.000 1.107 490 T CB -0.138 68.745 68.868 0.024 0.000 0.910 490 T HN 0.305 nan 8.240 nan 0.000 0.513 491 A N 2.734 125.579 122.820 0.041 0.000 2.066 491 A HA 0.050 4.370 4.320 0.000 0.000 0.218 491 A C 1.745 179.341 177.584 0.020 0.000 1.157 491 A CA 1.024 53.076 52.037 0.025 0.000 0.670 491 A CB -0.798 18.229 19.000 0.044 0.000 0.804 491 A HN 0.885 nan 8.150 nan 0.000 0.453 492 N N -1.269 117.445 118.700 0.024 0.000 2.480 492 N HA 0.208 4.948 4.740 0.000 0.000 0.281 492 N C -0.236 175.281 175.510 0.012 0.000 1.381 492 N CA -0.549 52.511 53.050 0.016 0.000 0.903 492 N CB 0.381 38.878 38.487 0.017 0.000 1.274 492 N HN 0.191 nan 8.380 nan 0.000 0.505 493 R N 1.308 121.815 120.500 0.011 0.000 2.531 493 R HA 0.324 4.664 4.340 0.000 0.000 0.273 493 R C -2.022 174.281 176.300 0.005 0.000 1.070 493 R CA -1.566 54.539 56.100 0.008 0.000 1.112 493 R CB 0.301 30.605 30.300 0.008 0.000 1.049 493 R HN 0.286 nan 8.270 nan 0.000 0.508 494 P HA -0.023 nan 4.420 nan 0.000 0.267 494 P C -1.009 176.292 177.300 0.003 0.000 1.200 494 P CA 0.357 63.459 63.100 0.004 0.000 0.772 494 P CB 0.635 32.337 31.700 0.004 0.000 0.855 495 K N 2.446 122.847 120.400 0.002 0.000 2.238 495 K HA 0.540 4.860 4.320 0.000 0.000 0.239 495 K C 0.192 176.793 176.600 0.002 0.000 0.987 495 K CA -0.892 55.396 56.287 0.002 0.000 0.857 495 K CB 1.497 33.997 32.500 0.000 0.000 1.154 495 K HN 0.538 nan 8.250 nan 0.000 0.439 496 M N 1.792 121.393 119.600 0.003 0.000 2.036 496 M HA 0.335 4.815 4.480 0.000 0.000 0.337 496 M C -2.358 173.945 176.300 0.004 0.000 1.012 496 M CA -1.809 53.493 55.300 0.004 0.000 0.962 496 M CB 0.978 33.581 32.600 0.005 0.000 1.423 496 M HN 0.135 nan 8.290 nan 0.000 0.405 497 P HA 0.374 nan 4.420 nan 0.000 0.276 497 P C 0.775 178.078 177.300 0.005 0.000 1.261 497 P CA 0.263 63.365 63.100 0.003 0.000 0.800 497 P CB 1.054 32.755 31.700 0.002 0.000 1.066 498 G N -0.345 108.458 108.800 0.006 0.000 2.157 498 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 498 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 498 G C 0.350 175.256 174.900 0.010 0.000 0.979 498 G CA 0.063 45.168 45.100 0.007 0.000 0.650 498 G HN 0.775 nan 8.290 nan 0.000 0.529 499 R N 0.360 120.867 120.500 0.011 0.000 2.347 499 R HA 0.500 4.840 4.340 0.000 0.000 0.304 499 R C 0.469 176.781 176.300 0.020 0.000 1.072 499 R CA -0.603 55.506 56.100 0.015 0.000 0.980 499 R CB 0.286 30.595 30.300 0.015 0.000 0.986 499 R HN 0.163 nan 8.270 nan 0.000 0.448 500 R N 3.248 123.761 120.500 0.022 0.000 2.490 500 R HA 0.180 4.520 4.340 0.000 0.000 0.280 500 R C -0.158 176.169 176.300 0.045 0.000 1.077 500 R CA -0.165 55.953 56.100 0.029 0.000 1.065 500 R CB 0.404 30.718 30.300 0.023 0.000 1.003 500 R HN 0.521 nan 8.270 nan 0.000 0.470 501 L N 4.221 125.482 121.223 0.063 0.000 2.476 501 L HA 0.239 4.579 4.340 0.000 0.000 0.264 501 L C -1.607 175.330 176.870 0.111 0.000 1.224 501 L CA -1.743 53.164 54.840 0.112 0.000 0.821 501 L CB 0.111 42.262 42.059 0.153 0.000 1.101 501 L HN 0.382 nan 8.230 nan 0.000 0.488 502 P HA -0.003 nan 4.420 nan 0.000 0.267 502 P C 0.619 177.899 177.300 -0.033 0.000 1.200 502 P CA 0.041 63.165 63.100 0.039 0.000 0.772 502 P CB 0.666 32.371 31.700 0.008 0.000 0.855 503 G N 3.364 112.118 108.800 -0.077 0.000 2.440 503 G HA2 -0.293 3.668 3.960 0.000 0.000 0.218 503 G HA3 -0.293 3.668 3.960 0.000 0.000 0.218 503 G C 1.295 176.121 174.900 -0.123 0.000 1.154 503 G CA 0.553 45.610 45.100 -0.071 0.000 0.767 503 G HN 0.661 nan 8.290 nan 0.000 0.552 504 R N -0.412 119.926 120.500 -0.270 0.000 2.303 504 R HA 0.059 4.400 4.340 0.000 0.000 0.225 504 R C 1.249 177.340 176.300 -0.348 0.000 1.114 504 R CA 1.154 57.038 56.100 -0.360 0.000 1.007 504 R CB -0.548 29.445 30.300 -0.513 0.000 0.861 504 R HN 0.451 nan 8.270 nan 0.000 0.471 505 F N 0.161 120.109 119.950 -0.003 0.000 2.639 505 F HA 0.307 4.834 4.527 0.000 0.000 0.302 505 F C 0.358 176.156 175.800 -0.003 0.000 1.097 505 F CA -0.493 57.505 58.000 -0.004 0.000 1.294 505 F CB 0.222 39.220 39.000 -0.004 0.000 1.027 505 F HN 0.043 nan 8.300 nan 0.000 0.550 506 N N 0.039 118.807 118.700 0.113 0.000 3.417 506 N HA -0.210 4.530 4.740 0.000 0.000 0.217 506 N C 1.159 176.709 175.510 0.068 0.000 0.446 506 N CA 1.312 54.405 53.050 0.071 0.000 2.117 506 N CB -1.474 37.052 38.487 0.066 0.000 1.542 506 N HN 0.353 nan 8.380 nan 0.000 0.357 507 G N 0.000 108.843 108.800 0.072 0.000 5.446 507 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 507 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 507 G CA 0.000 45.130 45.100 0.050 0.000 0.502 507 G HN 0.000 nan 8.290 nan 0.000 0.925