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 3lo2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI AQGRLWAFcc 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 0.000 177.529 177.584 -0.092 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 2 c N -0.056 118.406 118.600 -0.230 0.000 2.365 2 c HA 0.892 5.392 4.570 -0.118 0.000 0.349 2 c C -0.715 173.148 174.090 -0.379 0.000 1.191 2 c CA -0.330 55.872 56.329 -0.212 0.000 2.114 2 c CB 0.014 42.404 42.510 -0.201 0.000 2.367 2 c HN 0.649 nan 8.230 nan 0.000 0.530 3 Y N -0.721 119.529 120.300 -0.083 0.000 2.504 3 Y HA 0.390 4.950 4.550 0.016 0.000 0.344 3 Y C -0.082 175.870 175.900 0.088 0.000 1.023 3 Y CA -0.656 57.455 58.100 0.018 0.000 1.020 3 Y CB 1.075 39.540 38.460 0.009 0.000 1.282 3 Y HN 0.626 nan 8.280 nan 0.000 0.454 4 c N 3.760 122.525 118.600 0.274 0.000 2.415 4 c HA 0.586 5.085 4.570 -0.118 0.000 0.369 4 c C 0.125 174.416 174.090 0.334 0.000 1.279 4 c CA -0.649 55.834 56.329 0.256 0.000 1.886 4 c CB -0.915 41.545 42.510 -0.084 0.000 2.468 4 c HN 0.690 nan 8.230 nan 0.000 0.553 5 R N 2.997 123.773 120.500 0.460 0.000 2.686 5 R HA 0.749 5.018 4.340 -0.118 0.000 0.286 5 R C -1.296 175.246 176.300 0.403 0.000 0.969 5 R CA -0.603 55.756 56.100 0.430 0.000 0.898 5 R CB 1.902 32.324 30.300 0.203 0.000 1.183 5 R HN 0.614 nan 8.270 nan 0.000 0.456 6 I N 2.958 123.685 120.570 0.261 0.000 2.465 6 I HA 0.303 4.403 4.170 -0.118 0.000 0.291 6 I C -1.262 174.859 176.117 0.005 0.000 1.014 6 I CA -1.655 59.636 61.300 -0.015 0.000 1.093 6 I CB 2.540 40.342 38.000 -0.330 0.000 1.267 6 I HN 0.576 nan 8.210 nan 0.000 0.431 7 P HA 0.406 nan 4.420 nan 0.000 0.257 7 P C -0.263 177.034 177.300 -0.005 0.000 1.241 7 P CA 0.231 63.310 63.100 -0.036 0.000 0.816 7 P CB 1.009 32.685 31.700 -0.040 0.000 1.150 8 A N -0.998 121.832 122.820 0.018 0.000 2.566 8 A HA 0.486 4.735 4.320 -0.118 0.000 0.290 8 A C -0.725 176.874 177.584 0.026 0.000 1.071 8 A CA -0.594 51.456 52.037 0.021 0.000 0.658 8 A CB 0.323 19.323 19.000 0.000 0.000 1.285 8 A HN 0.077 nan 8.150 nan 0.000 0.427 9 c N 0.291 118.900 118.600 0.016 0.000 2.700 9 c HA 0.445 4.945 4.570 -0.118 0.000 0.397 9 c C 0.819 174.898 174.090 -0.018 0.000 1.301 9 c CA 0.069 56.397 56.329 -0.000 0.000 2.219 9 c CB -0.910 41.586 42.510 -0.023 0.000 2.699 9 c HN 0.549 nan 8.230 nan 0.000 0.669 10 I N 1.651 122.203 120.570 -0.030 0.000 2.677 10 I HA 0.401 4.500 4.170 -0.118 0.000 0.305 10 I C 0.876 176.973 176.117 -0.032 0.000 0.988 10 I CA -0.249 61.029 61.300 -0.037 0.000 1.260 10 I CB 0.682 38.648 38.000 -0.058 0.000 1.410 10 I HN 0.796 nan 8.210 nan 0.000 0.523 11 A N 3.549 126.352 122.820 -0.028 0.000 2.587 11 A HA 0.357 4.606 4.320 -0.118 0.000 0.235 11 A C 1.214 178.786 177.584 -0.020 0.000 1.044 11 A CA 0.864 52.887 52.037 -0.024 0.000 0.754 11 A CB -0.621 18.367 19.000 -0.020 0.000 0.968 11 A HN 1.266 nan 8.150 nan 0.000 0.509 12 G N 1.548 110.338 108.800 -0.017 0.000 2.254 12 G HA2 -0.186 3.703 3.960 -0.118 0.000 0.225 12 G HA3 -0.186 3.703 3.960 -0.118 0.000 0.225 12 G C 0.103 175.000 174.900 -0.005 0.000 1.003 12 G CA 0.444 45.539 45.100 -0.008 0.000 0.622 12 G HN 0.876 nan 8.290 nan 0.000 0.507 13 E N 0.381 120.571 120.200 -0.017 0.000 2.250 13 E HA 0.710 4.990 4.350 -0.118 0.000 0.265 13 E C 0.006 176.561 176.600 -0.076 0.000 1.033 13 E CA -0.902 55.486 56.400 -0.021 0.000 0.888 13 E CB 0.890 30.579 29.700 -0.018 0.000 1.151 13 E HN 0.099 nan 8.360 nan 0.000 0.412 14 R N 1.225 121.635 120.500 -0.151 0.000 2.711 14 R HA 0.337 4.606 4.340 -0.118 0.000 0.284 14 R C -0.466 175.604 176.300 -0.383 0.000 0.968 14 R CA -0.921 54.979 56.100 -0.335 0.000 0.924 14 R CB 1.283 31.211 30.300 -0.619 0.000 1.162 14 R HN 0.450 nan 8.270 nan 0.000 0.465 15 R N 2.182 122.506 120.500 -0.294 0.000 2.272 15 R HA 0.110 4.380 4.340 -0.118 0.000 0.334 15 R C -0.097 176.082 176.300 -0.201 0.000 1.117 15 R CA 0.228 56.230 56.100 -0.163 0.000 0.966 15 R CB 0.117 30.384 30.300 -0.055 0.000 1.049 15 R HN 0.543 nan 8.270 nan 0.000 0.477 16 Y N 2.597 122.920 120.300 0.037 0.000 2.523 16 Y HA 0.276 4.753 4.550 -0.122 0.000 0.279 16 Y C 1.392 177.425 175.900 0.221 0.000 1.139 16 Y CA 0.868 59.038 58.100 0.116 0.000 1.296 16 Y CB 1.132 39.663 38.460 0.118 0.000 1.045 16 Y HN 0.799 nan 8.280 nan 0.000 0.538 17 G N -1.559 107.475 108.800 0.389 0.000 2.450 17 G HA2 0.414 4.303 3.960 -0.118 0.000 0.273 17 G HA3 0.414 4.303 3.960 -0.118 0.000 0.273 17 G C -1.306 173.771 174.900 0.294 0.000 1.221 17 G CA -0.660 44.636 45.100 0.326 0.000 0.900 17 G HN -0.201 nan 8.290 nan 0.000 0.483 18 T N -0.477 114.214 114.554 0.228 0.000 2.912 18 T HA 0.567 4.846 4.350 -0.118 0.000 0.299 18 T C -0.715 174.082 174.700 0.162 0.000 1.052 18 T CA -0.268 61.953 62.100 0.203 0.000 0.996 18 T CB 1.300 70.249 68.868 0.136 0.000 1.070 18 T HN 0.820 nan 8.240 nan 0.000 0.465 19 c N 2.698 121.437 118.600 0.231 0.000 2.435 19 c HA 0.741 5.240 4.570 -0.118 0.000 0.333 19 c C -0.011 174.241 174.090 0.269 0.000 1.202 19 c CA -1.028 55.393 56.329 0.152 0.000 1.830 19 c CB -0.129 42.413 42.510 0.053 0.000 2.326 19 c HN 0.803 nan 8.230 nan 0.000 0.507 20 I N 2.554 123.222 120.570 0.163 0.000 2.411 20 I HA 0.640 4.739 4.170 -0.118 0.000 0.284 20 I C 0.111 176.326 176.117 0.164 0.000 1.012 20 I CA 0.128 61.551 61.300 0.206 0.000 1.119 20 I CB 1.011 39.077 38.000 0.109 0.000 1.261 20 I HN 0.867 nan 8.210 nan 0.000 0.448 21 A N 4.780 127.778 122.820 0.297 0.000 2.566 21 A HA 0.576 4.826 4.320 -0.118 0.000 0.297 21 A C -0.254 177.529 177.584 0.333 0.000 1.059 21 A CA -0.337 51.807 52.037 0.179 0.000 0.691 21 A CB 1.658 20.607 19.000 -0.085 0.000 1.282 21 A HN 0.604 nan 8.150 nan 0.000 0.401 22 Q N 0.221 120.134 119.800 0.189 0.000 2.480 22 Q HA -0.240 4.030 4.340 -0.118 0.000 0.265 22 Q C 1.042 177.140 176.000 0.163 0.000 1.072 22 Q CA 2.255 58.168 55.803 0.184 0.000 1.018 22 Q CB -2.078 26.810 28.738 0.251 0.000 1.433 22 Q HN 2.714 nan 8.270 nan 0.000 0.513 23 G N -0.456 108.428 108.800 0.139 0.000 2.153 23 G HA2 -0.353 3.537 3.960 -0.118 0.000 0.252 23 G HA3 -0.353 3.537 3.960 -0.118 0.000 0.252 23 G C 0.144 175.091 174.900 0.079 0.000 0.994 23 G CA 0.788 45.942 45.100 0.091 0.000 0.698 23 G HN 0.390 nan 8.290 nan 0.000 0.521 24 R N -1.272 119.308 120.500 0.134 0.000 2.854 24 R HA 0.761 5.030 4.340 -0.118 0.000 0.271 24 R C -0.122 176.193 176.300 0.025 0.000 0.994 24 R CA -1.002 55.094 56.100 -0.007 0.000 0.945 24 R CB 1.428 31.616 30.300 -0.187 0.000 1.194 24 R HN 0.123 nan 8.270 nan 0.000 0.476 25 L N 1.382 122.526 121.223 -0.132 0.000 2.334 25 L HA 0.485 4.755 4.340 -0.118 0.000 0.277 25 L C -1.033 175.705 176.870 -0.219 0.000 1.075 25 L CA -0.261 54.567 54.840 -0.020 0.000 0.804 25 L CB 0.663 42.715 42.059 -0.011 0.000 1.174 25 L HN 0.429 nan 8.230 nan 0.000 0.438 26 W N 1.054 122.388 121.300 0.057 0.000 2.962 26 W HA 0.708 5.285 4.660 -0.138 0.000 0.341 26 W C -0.372 176.206 176.519 0.098 0.000 1.155 26 W CA -0.811 56.580 57.345 0.076 0.000 1.165 26 W CB 1.488 31.006 29.460 0.097 0.000 1.435 26 W HN 0.413 nan 8.180 nan 0.000 0.546 27 A N 2.068 125.082 122.820 0.323 0.000 2.363 27 A HA 0.549 4.799 4.320 -0.118 0.000 0.270 27 A C -1.393 176.391 177.584 0.334 0.000 1.121 27 A CA -0.296 51.893 52.037 0.253 0.000 0.800 27 A CB 0.047 19.138 19.000 0.152 0.000 1.052 27 A HN 0.543 nan 8.150 nan 0.000 0.493 28 F N 3.123 123.166 119.950 0.155 0.000 2.391 28 F HA 0.530 4.992 4.527 -0.110 0.000 0.359 28 F C -0.391 175.508 175.800 0.166 0.000 1.122 28 F CA -1.210 56.879 58.000 0.148 0.000 1.120 28 F CB 0.610 39.684 39.000 0.123 0.000 1.142 28 F HN 0.520 nan 8.300 nan 0.000 0.483 29 c N 5.453 123.811 118.600 -0.402 0.000 2.498 29 c HA 0.792 5.292 4.570 -0.118 0.000 0.316 29 c C -0.306 173.616 174.090 -0.280 0.000 1.209 29 c CA -1.005 55.191 56.329 -0.221 0.000 1.518 29 c CB 0.350 42.842 42.510 -0.030 0.000 2.147 29 c HN 1.043 nan 8.230 nan 0.000 0.483 30 c N 0.000 118.561 118.600 -0.066 0.000 2.653 30 c HA 0.000 4.499 4.570 -0.118 0.000 0.325 30 c CA 0.000 56.336 56.329 0.011 0.000 1.963 30 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568