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 1lq8_1_F DATA FIRST_RESID 360 DATA SEQUENCE SQRLVFNRPF LMFIVDNNIL FLGKVNRP 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 360 S HA 0.000 nan 4.470 nan 0.000 0.327 360 S C 0.000 174.591 174.600 -0.015 0.000 1.055 360 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 360 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 361 Q N 1.337 121.126 119.800 -0.018 0.000 2.354 361 Q HA 0.384 4.724 4.340 -0.000 0.000 0.244 361 Q C -0.893 175.088 176.000 -0.031 0.000 0.969 361 Q CA -0.138 55.650 55.803 -0.025 0.000 0.885 361 Q CB 0.561 29.282 28.738 -0.028 0.000 1.241 361 Q HN 0.473 nan 8.270 nan 0.000 0.461 362 R N 2.717 123.193 120.500 -0.040 0.000 2.393 362 R HA 0.441 4.781 4.340 -0.000 0.000 0.310 362 R C -0.976 175.275 176.300 -0.082 0.000 0.968 362 R CA -0.752 55.318 56.100 -0.050 0.000 0.867 362 R CB 0.979 31.252 30.300 -0.045 0.000 1.124 362 R HN 0.396 nan 8.270 nan 0.000 0.450 363 L N 4.099 125.262 121.223 -0.100 0.000 2.401 363 L HA 0.319 4.659 4.340 -0.000 0.000 0.263 363 L C -1.181 175.549 176.870 -0.234 0.000 1.004 363 L CA -0.608 54.117 54.840 -0.192 0.000 0.881 363 L CB 1.710 43.661 42.059 -0.180 0.000 1.219 363 L HN 0.388 nan 8.230 nan 0.000 0.441 364 V N 5.187 124.951 119.914 -0.250 0.000 2.435 364 V HA 0.511 4.631 4.120 -0.000 0.000 0.290 364 V C -0.690 175.215 176.094 -0.316 0.000 1.030 364 V CA -0.277 61.914 62.300 -0.183 0.000 0.881 364 V CB 1.425 33.197 31.823 -0.086 0.000 0.983 364 V HN 0.526 nan 8.190 nan 0.000 0.445 365 F N 6.736 126.576 119.950 -0.183 0.000 2.351 365 F HA 0.402 4.929 4.527 0.000 0.000 0.362 365 F C 0.880 176.607 175.800 -0.121 0.000 1.131 365 F CA -0.487 57.356 58.000 -0.262 0.000 1.187 365 F CB 0.363 38.925 39.000 -0.731 0.000 1.434 365 F HN 0.751 nan 8.300 nan 0.000 0.553 366 N N 0.847 119.593 118.700 0.076 0.000 2.235 366 N HA 0.220 4.960 4.740 -0.000 0.000 0.231 366 N C -0.090 175.503 175.510 0.139 0.000 1.177 366 N CA -0.438 52.675 53.050 0.104 0.000 0.874 366 N CB 0.539 39.053 38.487 0.045 0.000 1.097 366 N HN 0.295 nan 8.380 nan 0.000 0.518 367 R N -0.158 120.466 120.500 0.207 0.000 2.867 367 R HA 0.482 4.822 4.340 -0.000 0.000 0.268 367 R C -2.857 173.648 176.300 0.342 0.000 1.014 367 R CA -2.113 54.109 56.100 0.203 0.000 0.946 367 R CB 1.195 31.575 30.300 0.134 0.000 1.208 367 R HN -0.018 nan 8.270 nan 0.000 0.477 368 P HA -0.051 nan 4.420 nan 0.000 0.262 368 P C -1.176 176.281 177.300 0.262 0.000 1.182 368 P CA 0.581 63.767 63.100 0.144 0.000 0.761 368 P CB 0.171 31.904 31.700 0.055 0.000 0.795 369 F N 1.614 121.635 119.950 0.119 0.000 2.650 369 F HA 0.732 5.259 4.527 -0.000 0.000 0.320 369 F C -1.446 174.409 175.800 0.092 0.000 1.091 369 F CA -1.698 56.394 58.000 0.153 0.000 0.962 369 F CB 0.492 39.648 39.000 0.261 0.000 1.363 369 F HN -0.089 nan 8.300 nan 0.000 0.482 370 L N 2.544 123.918 121.223 0.253 0.000 2.344 370 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 370 L C -0.255 176.779 176.870 0.273 0.000 1.035 370 L CA -0.656 54.286 54.840 0.171 0.000 0.807 370 L CB 1.720 43.938 42.059 0.265 0.000 1.237 370 L HN 0.882 nan 8.230 nan 0.000 0.442 371 M N 1.663 121.379 119.600 0.193 0.000 2.457 371 M HA 0.596 5.076 4.480 -0.000 0.000 0.300 371 M C -1.960 174.506 176.300 0.277 0.000 1.141 371 M CA -0.318 55.125 55.300 0.240 0.000 0.901 371 M CB 1.755 34.420 32.600 0.108 0.000 1.687 371 M HN 0.325 nan 8.290 nan 0.000 0.449 372 F N 4.651 124.632 119.950 0.052 0.000 2.529 372 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 372 F C -0.433 175.410 175.800 0.071 0.000 1.118 372 F CA -0.608 57.430 58.000 0.062 0.000 0.915 372 F CB 1.860 40.891 39.000 0.051 0.000 1.161 372 F HN 0.412 nan 8.300 nan 0.000 0.445 373 I N 5.174 125.891 120.570 0.245 0.000 2.557 373 I HA 0.228 4.398 4.170 -0.000 0.000 0.277 373 I C -0.604 175.630 176.117 0.195 0.000 1.106 373 I CA -0.799 60.629 61.300 0.214 0.000 1.180 373 I CB 0.686 38.846 38.000 0.266 0.000 1.392 373 I HN 0.318 nan 8.210 nan 0.000 0.506 374 V N 1.272 121.296 119.914 0.183 0.000 2.498 374 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 374 V C -0.376 175.774 176.094 0.093 0.000 1.048 374 V CA -0.023 62.362 62.300 0.141 0.000 0.967 374 V CB 1.842 33.758 31.823 0.155 0.000 0.988 374 V HN 0.604 nan 8.190 nan 0.000 0.473 375 D N 3.320 123.761 120.400 0.067 0.000 2.540 375 D HA 0.177 4.817 4.640 -0.000 0.000 0.229 375 D C 1.388 177.710 176.300 0.037 0.000 1.258 375 D CA 0.468 54.496 54.000 0.046 0.000 1.158 375 D CB 0.802 41.620 40.800 0.031 0.000 1.178 375 D HN 0.630 nan 8.370 nan 0.000 0.541 376 N N -1.104 117.610 118.700 0.023 0.000 2.142 376 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 376 N C -0.051 175.472 175.510 0.022 0.000 1.023 376 N CA 0.486 53.548 53.050 0.019 0.000 0.852 376 N CB 0.017 38.511 38.487 0.011 0.000 0.998 376 N HN 0.239 nan 8.380 nan 0.000 0.424 377 N N 0.308 119.017 118.700 0.015 0.000 2.671 377 N HA 0.284 5.024 4.740 -0.000 0.000 0.303 377 N C -0.587 174.935 175.510 0.021 0.000 1.277 377 N CA -0.451 52.606 53.050 0.011 0.000 0.933 377 N CB 1.025 39.503 38.487 -0.014 0.000 1.190 377 N HN 0.014 nan 8.380 nan 0.000 0.600 378 I N 2.254 122.830 120.570 0.010 0.000 2.291 378 I HA 0.031 4.201 4.170 -0.000 0.000 0.292 378 I C 0.906 176.975 176.117 -0.081 0.000 1.064 378 I CA -0.349 60.958 61.300 0.012 0.000 1.269 378 I CB 0.684 38.689 38.000 0.009 0.000 1.418 378 I HN 0.252 nan 8.210 nan 0.000 0.485 379 L N 7.089 128.262 121.223 -0.082 0.000 2.044 379 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 379 L C 0.077 176.587 176.870 -0.599 0.000 1.075 379 L CA 1.685 56.352 54.840 -0.290 0.000 0.747 379 L CB -0.416 41.570 42.059 -0.121 0.000 0.903 379 L HN 0.337 nan 8.230 nan 0.000 0.435 380 F N -1.909 118.013 119.950 -0.046 0.000 2.591 380 F HA 0.561 5.088 4.527 0.000 0.000 0.309 380 F C -0.340 175.371 175.800 -0.149 0.000 1.098 380 F CA -1.034 56.919 58.000 -0.078 0.000 0.937 380 F CB 1.833 40.803 39.000 -0.050 0.000 1.250 380 F HN -0.333 nan 8.300 nan 0.000 0.447 381 L N 1.355 122.572 121.223 -0.009 0.000 2.303 381 L HA 1.058 5.398 4.340 -0.000 0.000 0.256 381 L C -0.556 176.241 176.870 -0.121 0.000 1.034 381 L CA -0.330 54.373 54.840 -0.229 0.000 0.832 381 L CB 2.427 44.278 42.059 -0.346 0.000 1.403 381 L HN 0.766 nan 8.230 nan 0.000 0.419 382 G N 1.344 110.049 108.800 -0.160 0.000 2.358 382 G HA2 0.253 4.213 3.960 -0.000 0.000 0.301 382 G HA3 0.253 4.213 3.960 -0.000 0.000 0.301 382 G C -2.246 172.588 174.900 -0.109 0.000 1.539 382 G CA -0.858 44.179 45.100 -0.105 0.000 0.893 382 G HN 0.655 nan 8.290 nan 0.000 0.636 383 K N 0.847 121.174 120.400 -0.122 0.000 2.358 383 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 383 K C -0.698 175.747 176.600 -0.258 0.000 0.956 383 K CA -0.669 55.520 56.287 -0.164 0.000 0.834 383 K CB 1.861 34.302 32.500 -0.098 0.000 1.102 383 K HN 0.278 nan 8.250 nan 0.000 0.431 384 V N 6.150 125.764 119.914 -0.500 0.000 2.267 384 V HA 0.020 4.140 4.120 -0.000 0.000 0.254 384 V C 1.297 177.123 176.094 -0.446 0.000 1.144 384 V CA -0.334 61.625 62.300 -0.568 0.000 0.992 384 V CB 0.221 31.439 31.823 -1.008 0.000 1.199 384 V HN 0.813 nan 8.190 nan 0.000 0.493 385 N N 4.282 122.854 118.700 -0.213 0.000 2.446 385 N HA 0.027 4.767 4.740 -0.000 0.000 0.179 385 N C 0.712 176.192 175.510 -0.050 0.000 1.054 385 N CA 0.293 53.281 53.050 -0.103 0.000 0.905 385 N CB 0.429 38.877 38.487 -0.066 0.000 0.973 385 N HN 0.622 nan 8.380 nan 0.000 0.448 386 R N 1.037 121.503 120.500 -0.057 0.000 2.745 386 R HA 0.286 4.626 4.340 -0.000 0.000 0.290 386 R C -2.552 173.743 176.300 -0.009 0.000 1.260 386 R CA -0.857 55.237 56.100 -0.010 0.000 1.045 386 R CB 0.796 31.091 30.300 -0.008 0.000 1.257 386 R HN -0.023 nan 8.270 nan 0.000 0.400 387 P HA 0.000 nan 4.420 nan 0.000 0.216 387 P CA 0.000 63.123 63.100 0.039 0.000 0.800 387 P CB 0.000 31.750 31.700 0.084 0.000 0.726