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_H DATA FIRST_RESID 359 DATA SEQUENCE NSQRLVFNRP FLMFIVDNNI LFLGKVNRP 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 359 N HA 0.000 nan 4.740 nan 0.000 0.220 359 N C 0.000 175.509 175.510 -0.002 0.000 1.280 359 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 359 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 360 S N -0.072 115.627 115.700 -0.002 0.000 3.564 360 S HA -0.200 4.271 4.470 0.000 0.000 0.823 360 S C -0.482 174.117 174.600 -0.002 0.000 1.040 360 S CA 0.344 58.544 58.200 -0.001 0.000 1.205 360 S CB -0.821 62.379 63.200 -0.000 0.000 1.330 360 S HN 0.519 nan 8.310 nan 0.000 0.379 361 Q N 3.109 122.908 119.800 -0.002 0.000 2.260 361 Q HA 0.429 4.769 4.340 0.000 0.000 0.238 361 Q C 0.293 176.292 176.000 -0.003 0.000 0.948 361 Q CA -0.554 55.247 55.803 -0.004 0.000 0.895 361 Q CB 0.709 29.443 28.738 -0.007 0.000 1.218 361 Q HN 0.611 nan 8.270 nan 0.000 0.470 362 R N 1.150 121.647 120.500 -0.005 0.000 2.265 362 R HA 0.331 4.671 4.340 0.000 0.000 0.319 362 R C -0.919 175.375 176.300 -0.011 0.000 1.006 362 R CA -0.566 55.533 56.100 -0.003 0.000 0.880 362 R CB 0.600 30.898 30.300 -0.003 0.000 1.077 362 R HN 0.287 nan 8.270 nan 0.000 0.454 363 L N 5.262 126.486 121.223 0.003 0.000 2.301 363 L HA 0.354 4.694 4.340 0.000 0.000 0.278 363 L C -0.905 175.974 176.870 0.014 0.000 1.022 363 L CA -0.655 54.177 54.840 -0.014 0.000 0.854 363 L CB 1.602 43.677 42.059 0.025 0.000 1.226 363 L HN 0.444 nan 8.230 nan 0.000 0.429 364 V N 3.022 122.905 119.914 -0.052 0.000 2.384 364 V HA 0.551 4.671 4.120 0.000 0.000 0.287 364 V C -0.623 175.411 176.094 -0.100 0.000 1.020 364 V CA -0.340 61.957 62.300 -0.005 0.000 0.850 364 V CB 1.154 32.975 31.823 -0.002 0.000 0.987 364 V HN 0.550 nan 8.190 nan 0.000 0.436 365 F N 7.077 126.933 119.950 -0.156 0.000 2.515 365 F HA 0.433 4.960 4.527 0.000 0.000 0.353 365 F C 0.942 176.687 175.800 -0.091 0.000 1.213 365 F CA -0.534 57.328 58.000 -0.229 0.000 1.194 365 F CB 0.092 38.709 39.000 -0.638 0.000 1.488 365 F HN 0.844 nan 8.300 nan 0.000 0.619 366 N N 2.292 121.027 118.700 0.057 0.000 2.553 366 N HA 0.287 5.027 4.740 0.000 0.000 0.298 366 N C -0.360 175.209 175.510 0.097 0.000 1.596 366 N CA -0.475 52.630 53.050 0.092 0.000 0.910 366 N CB 0.437 38.952 38.487 0.047 0.000 1.336 366 N HN 0.366 nan 8.380 nan 0.000 0.497 367 R N -0.789 119.807 120.500 0.160 0.000 2.716 367 R HA 0.426 4.766 4.340 0.000 0.000 0.271 367 R C -3.060 173.392 176.300 0.253 0.000 1.028 367 R CA -1.528 54.656 56.100 0.139 0.000 0.883 367 R CB 0.967 31.309 30.300 0.070 0.000 1.250 367 R HN 0.019 nan 8.270 nan 0.000 0.465 368 P HA 0.014 nan 4.420 nan 0.000 0.264 368 P C -1.155 176.284 177.300 0.232 0.000 1.193 368 P CA 0.428 63.598 63.100 0.117 0.000 0.763 368 P CB 0.211 31.932 31.700 0.034 0.000 0.810 369 F N 1.556 121.588 119.950 0.135 0.000 2.640 369 F HA 0.743 5.270 4.527 0.000 0.000 0.324 369 F C -1.508 174.398 175.800 0.177 0.000 1.077 369 F CA -1.587 56.533 58.000 0.201 0.000 0.965 369 F CB 0.508 39.763 39.000 0.425 0.000 1.351 369 F HN -0.074 nan 8.300 nan 0.000 0.487 370 L N 2.511 123.981 121.223 0.410 0.000 2.334 370 L HA 0.645 4.985 4.340 0.000 0.000 0.272 370 L C -0.441 176.689 176.870 0.433 0.000 1.020 370 L CA -0.816 54.199 54.840 0.291 0.000 0.812 370 L CB 1.755 44.016 42.059 0.337 0.000 1.264 370 L HN 0.899 nan 8.230 nan 0.000 0.439 371 M N 2.235 122.008 119.600 0.289 0.000 2.386 371 M HA 0.583 5.063 4.480 0.000 0.000 0.293 371 M C -2.001 174.480 176.300 0.301 0.000 1.120 371 M CA -0.313 55.188 55.300 0.335 0.000 0.909 371 M CB 1.772 34.498 32.600 0.209 0.000 1.661 371 M HN 0.313 nan 8.290 nan 0.000 0.452 372 F N 4.778 124.783 119.950 0.092 0.000 2.529 372 F HA 0.575 5.102 4.527 0.000 0.000 0.320 372 F C -0.523 175.332 175.800 0.091 0.000 1.118 372 F CA -0.718 57.336 58.000 0.090 0.000 0.915 372 F CB 1.811 40.855 39.000 0.073 0.000 1.161 372 F HN 0.395 nan 8.300 nan 0.000 0.445 373 I N 4.792 125.534 120.570 0.287 0.000 2.359 373 I HA 0.427 4.598 4.170 0.000 0.000 0.284 373 I C -0.780 175.465 176.117 0.213 0.000 1.018 373 I CA -0.962 60.477 61.300 0.232 0.000 1.173 373 I CB 1.141 39.308 38.000 0.278 0.000 1.326 373 I HN 0.351 nan 8.210 nan 0.000 0.462 374 V N 1.742 121.757 119.914 0.168 0.000 2.513 374 V HA 0.617 4.737 4.120 0.000 0.000 0.299 374 V C -0.810 175.335 176.094 0.085 0.000 1.035 374 V CA -0.388 61.989 62.300 0.129 0.000 0.889 374 V CB 2.117 34.016 31.823 0.126 0.000 0.988 374 V HN 0.587 nan 8.190 nan 0.000 0.440 375 D N 2.290 122.730 120.400 0.066 0.000 2.625 375 D HA 0.260 4.900 4.640 0.000 0.000 0.213 375 D C 1.082 177.404 176.300 0.036 0.000 1.271 375 D CA -0.019 54.008 54.000 0.045 0.000 1.161 375 D CB 0.807 41.627 40.800 0.033 0.000 1.173 375 D HN 0.638 nan 8.370 nan 0.000 0.549 376 N N -0.114 118.600 118.700 0.025 0.000 2.373 376 N HA 0.009 4.749 4.740 0.000 0.000 0.181 376 N C -0.746 174.777 175.510 0.021 0.000 1.082 376 N CA 0.292 53.354 53.050 0.020 0.000 0.885 376 N CB 0.095 38.589 38.487 0.013 0.000 0.977 376 N HN 0.241 nan 8.380 nan 0.000 0.462 377 N N 0.050 118.763 118.700 0.021 0.000 2.545 377 N HA 0.324 5.064 4.740 0.000 0.000 0.289 377 N C -0.670 174.859 175.510 0.031 0.000 1.279 377 N CA -0.537 52.523 53.050 0.016 0.000 0.824 377 N CB 1.537 40.018 38.487 -0.009 0.000 1.395 377 N HN -0.062 nan 8.380 nan 0.000 0.526 378 I N 2.363 122.948 120.570 0.025 0.000 2.281 378 I HA 0.021 4.191 4.170 0.000 0.000 0.293 378 I C 1.042 177.133 176.117 -0.044 0.000 1.085 378 I CA -0.310 61.016 61.300 0.043 0.000 1.257 378 I CB 0.485 38.518 38.000 0.054 0.000 1.430 378 I HN 0.292 nan 8.210 nan 0.000 0.489 379 L N 6.882 128.082 121.223 -0.037 0.000 2.044 379 L HA 0.092 4.432 4.340 0.000 0.000 0.205 379 L C 0.120 176.701 176.870 -0.483 0.000 1.075 379 L CA 1.731 56.448 54.840 -0.204 0.000 0.747 379 L CB -0.462 41.586 42.059 -0.019 0.000 0.903 379 L HN 0.309 nan 8.230 nan 0.000 0.435 380 F N -1.915 118.030 119.950 -0.007 0.000 2.601 380 F HA 0.582 5.109 4.527 0.000 0.000 0.309 380 F C -0.619 175.124 175.800 -0.095 0.000 1.089 380 F CA -1.063 56.913 58.000 -0.039 0.000 0.940 380 F CB 1.923 40.910 39.000 -0.021 0.000 1.273 380 F HN -0.366 nan 8.300 nan 0.000 0.450 381 L N 1.807 123.057 121.223 0.045 0.000 2.464 381 L HA 0.985 5.325 4.340 0.000 0.000 0.266 381 L C -0.786 176.005 176.870 -0.132 0.000 0.965 381 L CA -0.008 54.720 54.840 -0.187 0.000 0.833 381 L CB 2.032 43.897 42.059 -0.323 0.000 1.296 381 L HN 0.718 nan 8.230 nan 0.000 0.405 382 G N 2.819 111.518 108.800 -0.168 0.000 2.559 382 G HA2 0.429 4.390 3.960 0.000 0.000 0.291 382 G HA3 0.429 4.390 3.960 0.000 0.000 0.291 382 G C -2.231 172.602 174.900 -0.112 0.000 1.424 382 G CA -0.830 44.203 45.100 -0.112 0.000 0.786 382 G HN 0.667 nan 8.290 nan 0.000 0.485 383 K N -0.025 120.302 120.400 -0.122 0.000 2.345 383 K HA 0.655 4.975 4.320 0.000 0.000 0.255 383 K C -1.123 175.320 176.600 -0.261 0.000 0.934 383 K CA -0.651 55.539 56.287 -0.160 0.000 0.801 383 K CB 2.250 34.690 32.500 -0.100 0.000 1.137 383 K HN 0.264 nan 8.250 nan 0.000 0.424 384 V N 4.837 124.442 119.914 -0.515 0.000 2.304 384 V HA 0.099 4.219 4.120 0.000 0.000 0.269 384 V C 0.592 176.449 176.094 -0.396 0.000 1.036 384 V CA -0.490 61.466 62.300 -0.573 0.000 0.840 384 V CB 0.615 31.771 31.823 -1.112 0.000 1.036 384 V HN 0.889 nan 8.190 nan 0.000 0.466 385 N N 3.502 122.087 118.700 -0.192 0.000 2.405 385 N HA 0.097 4.837 4.740 0.000 0.000 0.175 385 N C 0.772 176.253 175.510 -0.048 0.000 1.051 385 N CA 0.248 53.240 53.050 -0.096 0.000 0.899 385 N CB 0.319 38.769 38.487 -0.062 0.000 1.000 385 N HN 0.650 nan 8.380 nan 0.000 0.451 386 R N 0.586 121.055 120.500 -0.052 0.000 2.912 386 R HA 0.259 4.599 4.340 0.000 0.000 0.278 386 R C -2.563 173.734 176.300 -0.004 0.000 1.533 386 R CA -1.091 55.004 56.100 -0.009 0.000 1.061 386 R CB 0.438 30.733 30.300 -0.007 0.000 1.313 386 R HN 0.024 nan 8.270 nan 0.000 0.443 387 P HA 0.000 nan 4.420 nan 0.000 0.000 387 P CA 0.000 63.132 63.100 0.053 0.000 0.000 387 P CB 0.000 31.766 31.700 0.110 0.000 0.000