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 3e2u_1_H DATA FIRST_RESID 1404 DATA SEQUENCE ERPYCEICEM FGHWATNCND DETF 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 1404 E HA 0.000 nan 4.350 nan 0.000 0.291 1404 E C 0.000 176.610 176.600 0.017 0.000 1.382 1404 E CA 0.000 56.433 56.400 0.056 0.000 0.976 1404 E CB 0.000 29.735 29.700 0.058 0.000 0.812 1405 R N 2.839 123.260 120.500 -0.131 0.000 2.343 1405 R HA 0.176 4.516 4.340 -0.000 0.000 0.326 1405 R C -2.471 173.709 176.300 -0.200 0.000 1.055 1405 R CA -1.636 54.310 56.100 -0.256 0.000 0.961 1405 R CB 0.181 30.156 30.300 -0.542 0.000 0.978 1405 R HN -0.233 nan 8.270 nan 0.000 0.443 1406 P HA -0.182 nan 4.420 nan 0.000 0.263 1406 P C -1.538 175.533 177.300 -0.380 0.000 1.162 1406 P CA 0.810 63.105 63.100 -1.340 0.000 0.758 1406 P CB 0.170 31.012 31.700 -1.430 0.000 0.773 1407 Y N 2.942 122.966 120.300 -0.461 0.000 2.457 1407 Y HA 0.465 5.015 4.550 -0.000 0.000 0.343 1407 Y C -1.063 174.760 175.900 -0.128 0.000 0.994 1407 Y CA -0.960 57.056 58.100 -0.140 0.000 1.031 1407 Y CB 1.403 39.802 38.460 -0.101 0.000 1.246 1407 Y HN 0.462 nan 8.280 nan 0.000 0.449 1408 C N 6.647 125.434 119.300 -0.856 0.000 2.281 1408 C HA 0.387 4.847 4.460 -0.000 0.000 0.325 1408 C C 0.922 175.508 174.990 -0.673 0.000 1.282 1408 C CA -0.300 58.321 59.018 -0.663 0.000 1.640 1408 C CB -0.295 26.915 27.740 -0.883 0.000 2.288 1408 C HN 1.082 nan 8.230 nan 0.000 0.507 1409 E N 3.073 123.125 120.200 -0.247 0.000 2.208 1409 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 1409 E C 1.562 178.107 176.600 -0.091 0.000 0.988 1409 E CA 1.104 57.459 56.400 -0.075 0.000 0.828 1409 E CB 0.168 29.907 29.700 0.064 0.000 0.763 1409 E HN 0.799 nan 8.360 nan 0.000 0.478 1410 I N 0.303 120.812 120.570 -0.102 0.000 2.202 1410 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 1410 I C 1.914 177.996 176.117 -0.058 0.000 1.091 1410 I CA 0.773 62.042 61.300 -0.052 0.000 1.368 1410 I CB -0.161 37.827 38.000 -0.021 0.000 1.058 1410 I HN 0.253 nan 8.210 nan 0.000 0.410 1411 C N 0.197 119.438 119.300 -0.099 0.000 2.495 1411 C HA 0.044 4.504 4.460 -0.000 0.000 0.275 1411 C C 0.781 175.693 174.990 -0.130 0.000 1.392 1411 C CA -0.216 58.761 59.018 -0.068 0.000 1.766 1411 C CB -1.017 26.730 27.740 0.011 0.000 1.933 1411 C HN 0.511 nan 8.230 nan 0.000 0.519 1412 E N 0.477 120.524 120.200 -0.255 0.000 2.252 1412 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 1412 E C -0.386 176.037 176.600 -0.295 0.000 1.352 1412 E CA 0.921 57.171 56.400 -0.250 0.000 0.682 1412 E CB -1.664 28.012 29.700 -0.039 0.000 1.142 1412 E HN 0.880 nan 8.360 nan 0.000 0.367 1413 M N -2.460 116.753 119.600 -0.644 0.000 2.562 1413 M HA 0.549 5.029 4.480 -0.000 0.000 0.281 1413 M C -1.259 174.758 176.300 -0.472 0.000 1.195 1413 M CA -0.986 54.099 55.300 -0.358 0.000 0.888 1413 M CB 1.270 33.803 32.600 -0.111 0.000 1.731 1413 M HN -0.147 nan 8.290 nan 0.000 0.493 1414 F N 1.103 121.062 119.950 0.014 0.000 2.410 1414 F HA 0.724 5.251 4.527 0.000 0.000 0.334 1414 F C 1.381 177.167 175.800 -0.025 0.000 1.134 1414 F CA 1.591 59.599 58.000 0.014 0.000 1.227 1414 F CB 1.473 40.512 39.000 0.065 0.000 1.194 1414 F HN 0.947 nan 8.300 nan 0.000 0.571 1415 G N 0.251 109.150 108.800 0.164 0.000 3.211 1415 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.202 1415 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.202 1415 G C -0.425 174.530 174.900 0.093 0.000 1.035 1415 G CA 0.073 45.238 45.100 0.108 0.000 0.846 1415 G HN 1.012 nan 8.290 nan 0.000 0.464 1416 H N -1.322 117.622 119.070 -0.209 0.000 3.014 1416 H HA 0.547 5.103 4.556 -0.000 0.000 0.337 1416 H C -1.422 173.756 175.328 -0.251 0.000 1.320 1416 H CA -1.966 53.941 56.048 -0.234 0.000 1.128 1416 H CB -0.018 29.692 29.762 -0.086 0.000 1.862 1416 H HN 0.248 nan 8.280 nan 0.000 0.536 1417 W N 0.183 121.444 121.300 -0.064 0.000 2.283 1417 W HA 0.593 5.253 4.660 -0.000 0.000 0.341 1417 W C 1.475 177.857 176.519 -0.227 0.000 1.206 1417 W CA -0.306 56.961 57.345 -0.131 0.000 1.294 1417 W CB 1.057 30.507 29.460 -0.016 0.000 1.154 1417 W HN 0.829 nan 8.180 nan 0.000 0.613 1418 A N 0.529 123.395 122.820 0.077 0.000 2.024 1418 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 1418 A C 2.002 179.625 177.584 0.066 0.000 1.164 1418 A CA 2.231 54.267 52.037 -0.003 0.000 0.643 1418 A CB -1.184 17.823 19.000 0.012 0.000 0.806 1418 A HN 0.736 nan 8.150 nan 0.000 0.451 1419 T N -0.439 114.182 114.554 0.111 0.000 2.881 1419 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 1419 T C 1.263 176.029 174.700 0.111 0.000 1.068 1419 T CA 1.977 64.130 62.100 0.088 0.000 1.131 1419 T CB -0.503 68.404 68.868 0.065 0.000 0.871 1419 T HN 0.717 nan 8.240 nan 0.000 0.479 1420 N N -0.527 118.273 118.700 0.168 0.000 2.205 1420 N HA 0.219 4.959 4.740 -0.000 0.000 0.201 1420 N C -0.033 175.616 175.510 0.230 0.000 1.128 1420 N CA -0.277 52.882 53.050 0.181 0.000 0.867 1420 N CB 0.220 38.833 38.487 0.211 0.000 0.996 1420 N HN 0.283 nan 8.380 nan 0.000 0.503 1421 C N 1.580 121.029 119.300 0.248 0.000 2.651 1421 C HA 0.049 4.509 4.460 -0.000 0.000 0.410 1421 C C 0.788 175.861 174.990 0.138 0.000 1.372 1421 C CA -0.460 58.727 59.018 0.281 0.000 1.707 1421 C CB -1.420 26.434 27.740 0.190 0.000 2.501 1421 C HN 0.455 nan 8.230 nan 0.000 0.598 1422 N N 4.063 122.821 118.700 0.098 0.000 2.605 1422 N HA 0.035 4.775 4.740 -0.000 0.000 0.258 1422 N C 0.528 176.069 175.510 0.051 0.000 1.156 1422 N CA -0.130 52.952 53.050 0.053 0.000 1.008 1422 N CB 0.335 38.837 38.487 0.024 0.000 1.354 1422 N HN 0.835 nan 8.380 nan 0.000 0.509 1423 D N 1.929 122.359 120.400 0.050 0.000 2.349 1423 D HA -0.055 4.585 4.640 -0.000 0.000 0.214 1423 D C 0.279 176.594 176.300 0.025 0.000 1.063 1423 D CA 0.179 54.206 54.000 0.044 0.000 0.847 1423 D CB 0.190 41.016 40.800 0.043 0.000 0.933 1423 D HN 0.426 nan 8.370 nan 0.000 0.513 1424 D N 0.578 120.986 120.400 0.013 0.000 2.277 1424 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 1424 D C 0.366 176.653 176.300 -0.021 0.000 0.962 1424 D CA 0.421 54.419 54.000 -0.002 0.000 0.865 1424 D CB 0.271 41.067 40.800 -0.007 0.000 0.939 1424 D HN 0.215 nan 8.370 nan 0.000 0.510 1425 E N 1.763 121.948 120.200 -0.025 0.000 2.417 1425 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 1425 E C 0.485 177.042 176.600 -0.072 0.000 1.000 1425 E CA 0.359 56.715 56.400 -0.075 0.000 0.919 1425 E CB 0.951 30.617 29.700 -0.058 0.000 0.955 1425 E HN 0.194 nan 8.360 nan 0.000 0.455 1426 T N 0.081 114.535 114.554 -0.166 0.000 2.916 1426 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 1426 T C -0.307 174.229 174.700 -0.273 0.000 1.055 1426 T CA -0.706 61.335 62.100 -0.099 0.000 1.009 1426 T CB 0.920 69.761 68.868 -0.046 0.000 1.118 1426 T HN 0.201 nan 8.240 nan 0.000 0.497 1427 F N 0.000 119.948 119.950 -0.003 0.000 2.286 1427 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1427 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1427 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 1427 F HN 0.000 nan 8.300 nan 0.000 0.574