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_E DATA FIRST_RESID 1405 DATA SEQUENCE RPYCEICEMF GHWATNCNDD ETF 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 1405 R HA 0.000 nan 4.340 nan 0.000 0.208 1405 R C 0.000 176.241 176.300 -0.098 0.000 0.893 1405 R CA 0.000 56.205 56.100 0.175 0.000 0.921 1405 R CB 0.000 30.446 30.300 0.243 0.000 0.687 1406 P HA 0.094 nan 4.420 nan 0.000 0.276 1406 P C -1.366 175.414 177.300 -0.867 0.000 1.243 1406 P CA -0.077 62.008 63.100 -1.691 0.000 0.768 1406 P CB 0.308 31.178 31.700 -1.382 0.000 0.856 1407 Y N 2.782 122.505 120.300 -0.962 0.000 2.406 1407 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 1407 Y C -0.950 174.706 175.900 -0.406 0.000 0.975 1407 Y CA -1.015 56.668 58.100 -0.695 0.000 1.056 1407 Y CB 1.410 39.399 38.460 -0.785 0.000 1.210 1407 Y HN 0.452 nan 8.280 nan 0.000 0.448 1408 C N 6.585 125.228 119.300 -1.096 0.000 2.273 1408 C HA 0.396 4.856 4.460 -0.000 0.000 0.328 1408 C C 0.787 175.451 174.990 -0.545 0.000 1.275 1408 C CA -0.510 58.126 59.018 -0.636 0.000 1.704 1408 C CB -0.546 26.756 27.740 -0.730 0.000 2.326 1408 C HN 1.019 nan 8.230 nan 0.000 0.517 1409 E N 3.661 123.794 120.200 -0.111 0.000 2.208 1409 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 1409 E C 1.447 178.039 176.600 -0.014 0.000 0.988 1409 E CA 1.042 57.458 56.400 0.028 0.000 0.828 1409 E CB -0.111 29.642 29.700 0.089 0.000 0.763 1409 E HN 0.832 nan 8.360 nan 0.000 0.478 1410 I N 0.094 120.648 120.570 -0.028 0.000 2.202 1410 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 1410 I C 1.673 177.778 176.117 -0.020 0.000 1.091 1410 I CA 0.794 62.095 61.300 0.001 0.000 1.368 1410 I CB -0.306 37.715 38.000 0.035 0.000 1.058 1410 I HN 0.194 nan 8.210 nan 0.000 0.410 1411 C N 0.207 119.463 119.300 -0.073 0.000 2.495 1411 C HA 0.053 4.513 4.460 -0.000 0.000 0.275 1411 C C 0.875 175.786 174.990 -0.133 0.000 1.392 1411 C CA -0.169 58.799 59.018 -0.084 0.000 1.766 1411 C CB -1.141 26.550 27.740 -0.081 0.000 1.933 1411 C HN 0.517 nan 8.230 nan 0.000 0.519 1412 E N 0.446 120.515 120.200 -0.218 0.000 2.252 1412 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 1412 E C -0.327 176.157 176.600 -0.193 0.000 1.352 1412 E CA 0.655 56.984 56.400 -0.118 0.000 0.682 1412 E CB -1.257 28.479 29.700 0.061 0.000 1.142 1412 E HN 0.859 nan 8.360 nan 0.000 0.367 1413 M N -1.941 117.192 119.600 -0.779 0.000 2.562 1413 M HA 0.519 4.999 4.480 -0.000 0.000 0.281 1413 M C -1.329 174.459 176.300 -0.853 0.000 1.195 1413 M CA -0.933 54.105 55.300 -0.436 0.000 0.888 1413 M CB 1.393 33.881 32.600 -0.187 0.000 1.731 1413 M HN -0.091 nan 8.290 nan 0.000 0.493 1414 F N 0.874 120.700 119.950 -0.207 0.000 2.410 1414 F HA 0.683 5.210 4.527 -0.000 0.000 0.334 1414 F C 1.413 177.038 175.800 -0.292 0.000 1.134 1414 F CA 1.594 59.483 58.000 -0.185 0.000 1.227 1414 F CB 1.491 40.490 39.000 -0.001 0.000 1.194 1414 F HN 0.963 nan 8.300 nan 0.000 0.571 1415 G N 0.215 108.912 108.800 -0.171 0.000 3.211 1415 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.202 1415 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.202 1415 G C -0.402 174.413 174.900 -0.141 0.000 1.035 1415 G CA 0.000 45.026 45.100 -0.124 0.000 0.846 1415 G HN 0.965 nan 8.290 nan 0.000 0.464 1416 H N -1.553 117.333 119.070 -0.307 0.000 3.014 1416 H HA 0.545 5.101 4.556 -0.000 0.000 0.337 1416 H C -1.346 173.752 175.328 -0.383 0.000 1.320 1416 H CA -1.329 54.535 56.048 -0.306 0.000 1.128 1416 H CB 0.344 30.032 29.762 -0.123 0.000 1.862 1416 H HN 0.211 nan 8.280 nan 0.000 0.536 1417 W N 0.119 121.488 121.300 0.116 0.000 2.283 1417 W HA 0.597 5.257 4.660 0.000 0.000 0.341 1417 W C 1.396 177.992 176.519 0.128 0.000 1.206 1417 W CA -0.269 57.107 57.345 0.051 0.000 1.294 1417 W CB 0.958 30.447 29.460 0.047 0.000 1.154 1417 W HN 0.831 nan 8.180 nan 0.000 0.613 1418 A N 0.477 123.475 122.820 0.297 0.000 1.978 1418 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 1418 A C 1.966 179.652 177.584 0.170 0.000 1.170 1418 A CA 2.270 54.424 52.037 0.195 0.000 0.636 1418 A CB -1.188 17.887 19.000 0.125 0.000 0.810 1418 A HN 0.741 nan 8.150 nan 0.000 0.448 1419 T N -0.386 114.276 114.554 0.179 0.000 2.849 1419 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 1419 T C 1.292 176.054 174.700 0.103 0.000 1.066 1419 T CA 1.938 64.106 62.100 0.112 0.000 1.130 1419 T CB -0.450 68.466 68.868 0.081 0.000 0.864 1419 T HN 0.745 nan 8.240 nan 0.000 0.481 1420 N N -0.656 118.134 118.700 0.149 0.000 2.205 1420 N HA 0.198 4.938 4.740 -0.000 0.000 0.201 1420 N C -0.008 175.481 175.510 -0.034 0.000 1.128 1420 N CA -0.262 52.833 53.050 0.076 0.000 0.867 1420 N CB 0.326 38.883 38.487 0.117 0.000 0.996 1420 N HN 0.272 nan 8.380 nan 0.000 0.503 1421 C N 1.944 121.254 119.300 0.017 0.000 2.648 1421 C HA 0.130 4.590 4.460 -0.000 0.000 0.415 1421 C C 0.774 175.719 174.990 -0.076 0.000 1.366 1421 C CA -0.625 58.328 59.018 -0.109 0.000 1.756 1421 C CB -1.225 26.584 27.740 0.114 0.000 2.549 1421 C HN 0.373 nan 8.230 nan 0.000 0.597 1422 N N 4.056 122.681 118.700 -0.125 0.000 2.739 1422 N HA 0.081 4.821 4.740 -0.000 0.000 0.266 1422 N C 0.725 176.216 175.510 -0.031 0.000 1.168 1422 N CA -0.021 52.989 53.050 -0.066 0.000 1.055 1422 N CB 0.221 38.662 38.487 -0.076 0.000 1.393 1422 N HN 0.804 nan 8.380 nan 0.000 0.514 1423 D N 0.543 120.937 120.400 -0.009 0.000 2.339 1423 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 1423 D C 0.326 176.629 176.300 0.005 0.000 1.050 1423 D CA 0.099 54.105 54.000 0.011 0.000 0.856 1423 D CB 0.064 40.879 40.800 0.024 0.000 0.922 1423 D HN 0.370 nan 8.370 nan 0.000 0.518 1424 D N 0.272 120.667 120.400 -0.010 0.000 2.317 1424 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 1424 D C 0.219 176.500 176.300 -0.032 0.000 0.966 1424 D CA 0.508 54.497 54.000 -0.017 0.000 0.876 1424 D CB 0.244 41.030 40.800 -0.023 0.000 0.927 1424 D HN 0.072 nan 8.370 nan 0.000 0.519 1425 E N 0.691 120.868 120.200 -0.038 0.000 2.344 1425 E HA 0.124 4.474 4.350 -0.000 0.000 0.270 1425 E C 0.237 176.795 176.600 -0.069 0.000 1.021 1425 E CA 0.307 56.657 56.400 -0.083 0.000 0.887 1425 E CB 1.164 30.813 29.700 -0.085 0.000 0.997 1425 E HN 0.207 nan 8.360 nan 0.000 0.429 1426 T N -0.318 114.141 114.554 -0.159 0.000 2.906 1426 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 1426 T C -0.378 174.170 174.700 -0.254 0.000 1.075 1426 T CA -0.708 61.341 62.100 -0.084 0.000 1.005 1426 T CB 0.910 69.754 68.868 -0.040 0.000 1.136 1426 T HN 0.217 nan 8.240 nan 0.000 0.498 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 -0.003 0.000 1.383 1427 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 1427 F HN 0.000 nan 8.300 nan 0.000 0.574