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 3lqv_1_Q DATA FIRST_RESID 379 DATA SEQUENCE TPEQLQAWRW EREIDERNRP LSDEELDAMF PEGYKVL 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 379 T HA 0.000 nan 4.350 nan 0.000 0.228 379 T C 0.000 174.701 174.700 0.001 0.000 1.109 379 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 379 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 380 P HA -0.255 nan 4.420 nan 0.000 0.219 380 P C 1.660 178.982 177.300 0.037 0.000 1.161 380 P CA 2.100 65.212 63.100 0.019 0.000 0.909 380 P CB 0.126 31.834 31.700 0.014 0.000 0.793 381 E N -0.042 120.179 120.200 0.036 0.000 2.112 381 E HA -0.191 4.157 4.350 -0.002 0.000 0.190 381 E C 2.070 178.713 176.600 0.073 0.000 0.979 381 E CA 1.156 57.586 56.400 0.049 0.000 0.814 381 E CB -1.057 28.665 29.700 0.036 0.000 0.762 381 E HN 0.304 nan 8.360 nan 0.000 0.460 382 Q N 0.133 119.971 119.800 0.064 0.000 2.084 382 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 382 Q C 2.284 178.364 176.000 0.133 0.000 0.978 382 Q CA 1.485 57.338 55.803 0.083 0.000 0.844 382 Q CB -0.131 28.632 28.738 0.041 0.000 0.898 382 Q HN 0.270 nan 8.270 nan 0.000 0.426 383 L N 0.276 121.559 121.223 0.100 0.000 2.017 383 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 383 L C 1.989 179.007 176.870 0.246 0.000 1.073 383 L CA 1.747 56.675 54.840 0.146 0.000 0.745 383 L CB -0.356 41.740 42.059 0.062 0.000 0.894 383 L HN 0.158 nan 8.230 nan 0.000 0.432 384 Q N -0.182 119.723 119.800 0.175 0.000 2.167 384 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 384 Q C 2.309 178.445 176.000 0.227 0.000 0.970 384 Q CA 1.571 57.481 55.803 0.179 0.000 0.855 384 Q CB -0.709 28.097 28.738 0.112 0.000 0.911 384 Q HN 0.670 nan 8.270 nan 0.000 0.438 385 A N -0.621 122.330 122.820 0.218 0.000 1.898 385 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 385 A C 1.934 179.672 177.584 0.255 0.000 1.181 385 A CA 1.158 53.338 52.037 0.238 0.000 0.620 385 A CB -1.072 18.038 19.000 0.182 0.000 0.819 385 A HN 0.532 nan 8.150 nan 0.000 0.442 386 W N 0.902 122.245 121.300 0.072 0.000 2.358 386 W HA -0.175 4.483 4.660 -0.003 0.000 0.303 386 W C 2.334 178.874 176.519 0.034 0.000 1.208 386 W CA 2.016 59.384 57.345 0.038 0.000 1.274 386 W CB -0.064 29.411 29.460 0.025 0.000 1.138 386 W HN 0.226 nan 8.180 nan 0.000 0.515 387 R N -0.654 119.982 120.500 0.226 0.000 2.073 387 R HA -0.184 4.155 4.340 -0.002 0.000 0.229 387 R C 2.343 178.634 176.300 -0.016 0.000 1.120 387 R CA 1.628 57.747 56.100 0.032 0.000 0.967 387 R CB -1.416 29.015 30.300 0.218 0.000 0.862 387 R HN 0.415 nan 8.270 nan 0.000 0.436 388 W N 2.312 123.581 121.300 -0.051 0.000 2.381 388 W HA -0.157 4.503 4.660 0.001 0.000 0.301 388 W C 1.218 177.677 176.519 -0.100 0.000 1.205 388 W CA 1.006 58.316 57.345 -0.059 0.000 1.285 388 W CB 0.109 29.557 29.460 -0.020 0.000 1.133 388 W HN 0.027 nan 8.180 nan 0.000 0.521 389 E N 0.721 120.694 120.200 -0.379 0.000 2.058 389 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 389 E C 2.112 178.382 176.600 -0.550 0.000 0.997 389 E CA 1.533 57.641 56.400 -0.486 0.000 0.801 389 E CB -0.609 28.944 29.700 -0.245 0.000 0.746 389 E HN 0.396 nan 8.360 nan 0.000 0.450 390 R N 0.386 120.556 120.500 -0.551 0.000 2.096 390 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 390 R C 2.385 178.422 176.300 -0.437 0.000 1.127 390 R CA 1.283 57.067 56.100 -0.528 0.000 0.968 390 R CB -0.128 29.751 30.300 -0.702 0.000 0.861 390 R HN 0.261 nan 8.270 nan 0.000 0.440 391 E N 0.571 120.499 120.200 -0.454 0.000 2.047 391 E HA -0.166 4.182 4.350 -0.002 0.000 0.191 391 E C 1.943 178.234 176.600 -0.517 0.000 0.987 391 E CA 0.706 56.879 56.400 -0.379 0.000 0.799 391 E CB 0.094 29.675 29.700 -0.197 0.000 0.752 391 E HN 0.165 nan 8.360 nan 0.000 0.449 392 I N 1.851 121.856 120.570 -0.941 0.000 2.361 392 I HA -0.235 3.934 4.170 -0.002 0.000 0.251 392 I C 1.332 177.194 176.117 -0.424 0.000 1.133 392 I CA 1.465 62.294 61.300 -0.785 0.000 1.413 392 I CB -0.643 36.721 38.000 -1.060 0.000 1.073 392 I HN 0.141 nan 8.210 nan 0.000 0.424 393 D N 0.424 120.584 120.400 -0.400 0.000 2.097 393 D HA -0.239 4.400 4.640 -0.002 0.000 0.195 393 D C 2.031 178.209 176.300 -0.204 0.000 0.989 393 D CA 1.260 55.102 54.000 -0.262 0.000 0.827 393 D CB -0.123 40.525 40.800 -0.252 0.000 0.966 393 D HN 0.303 nan 8.370 nan 0.000 0.456 394 E N 1.002 121.074 120.200 -0.213 0.000 2.085 394 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 394 E C 1.804 178.327 176.600 -0.128 0.000 0.994 394 E CA 1.300 57.607 56.400 -0.154 0.000 0.801 394 E CB -0.027 29.587 29.700 -0.145 0.000 0.743 394 E HN 0.167 nan 8.360 nan 0.000 0.453 395 R N -0.573 119.839 120.500 -0.147 0.000 2.236 395 R HA 0.101 4.440 4.340 -0.002 0.000 0.208 395 R C 1.157 177.407 176.300 -0.084 0.000 1.036 395 R CA 0.932 56.973 56.100 -0.099 0.000 1.001 395 R CB -0.029 30.223 30.300 -0.080 0.000 0.896 395 R HN 0.071 nan 8.270 nan 0.000 0.464 396 N N 0.898 119.534 118.700 -0.106 0.000 2.187 396 N HA 0.004 4.742 4.740 -0.002 0.000 0.212 396 N C -0.553 174.914 175.510 -0.071 0.000 1.152 396 N CA -0.249 52.754 53.050 -0.079 0.000 0.872 396 N CB 0.449 38.887 38.487 -0.081 0.000 1.025 396 N HN 0.127 nan 8.380 nan 0.000 0.514 397 R N 1.063 121.516 120.500 -0.079 0.000 2.679 397 R HA 0.211 4.550 4.340 -0.002 0.000 0.268 397 R C -2.045 174.227 176.300 -0.048 0.000 1.044 397 R CA -0.865 55.195 56.100 -0.066 0.000 1.105 397 R CB -0.608 29.649 30.300 -0.072 0.000 0.989 397 R HN 0.001 nan 8.270 nan 0.000 0.447 398 P HA 0.009 nan 4.420 nan 0.000 0.266 398 P C -0.814 176.469 177.300 -0.028 0.000 1.195 398 P CA 0.117 63.200 63.100 -0.028 0.000 0.768 398 P CB 0.577 32.262 31.700 -0.024 0.000 0.838 399 L N 1.655 122.865 121.223 -0.021 0.000 2.346 399 L HA 0.330 4.669 4.340 -0.002 0.000 0.276 399 L C 1.081 177.943 176.870 -0.014 0.000 1.006 399 L CA -0.857 53.969 54.840 -0.023 0.000 0.817 399 L CB 1.723 43.766 42.059 -0.027 0.000 1.272 399 L HN 0.411 nan 8.230 nan 0.000 0.421 400 S N -0.297 115.393 115.700 -0.016 0.000 2.589 400 S HA 0.089 4.558 4.470 -0.002 0.000 0.265 400 S C 0.384 174.984 174.600 -0.000 0.000 1.342 400 S CA -0.493 57.702 58.200 -0.008 0.000 1.005 400 S CB 1.126 64.318 63.200 -0.012 0.000 0.909 400 S HN 0.635 nan 8.310 nan 0.000 0.555 401 D N 0.550 120.955 120.400 0.009 0.000 2.178 401 D HA -0.046 4.593 4.640 -0.002 0.000 0.202 401 D C 1.824 178.136 176.300 0.020 0.000 0.974 401 D CA 1.483 55.496 54.000 0.023 0.000 0.841 401 D CB -0.241 40.575 40.800 0.026 0.000 0.953 401 D HN 0.879 nan 8.370 nan 0.000 0.478 402 E N 1.029 121.233 120.200 0.006 0.000 2.031 402 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 402 E C 1.939 178.528 176.600 -0.017 0.000 0.994 402 E CA 1.371 57.770 56.400 -0.001 0.000 0.800 402 E CB -0.065 29.632 29.700 -0.005 0.000 0.752 402 E HN 0.336 nan 8.360 nan 0.000 0.447 403 E N -0.347 119.835 120.200 -0.030 0.000 2.077 403 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 403 E C 2.084 178.628 176.600 -0.094 0.000 0.989 403 E CA 1.055 57.421 56.400 -0.058 0.000 0.800 403 E CB -0.124 29.542 29.700 -0.057 0.000 0.746 403 E HN 0.310 nan 8.360 nan 0.000 0.452 404 L N 1.760 122.944 121.223 -0.064 0.000 2.046 404 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 404 L C 1.895 178.722 176.870 -0.071 0.000 1.077 404 L CA 1.827 56.620 54.840 -0.078 0.000 0.747 404 L CB -0.643 41.450 42.059 0.056 0.000 0.896 404 L HN 0.194 nan 8.230 nan 0.000 0.432 405 D N -0.644 119.776 120.400 0.034 0.000 2.149 405 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 405 D C 2.089 178.395 176.300 0.010 0.000 0.990 405 D CA 1.406 55.459 54.000 0.088 0.000 0.839 405 D CB 0.151 40.993 40.800 0.070 0.000 0.948 405 D HN 0.400 nan 8.370 nan 0.000 0.460 406 A N 0.495 123.275 122.820 -0.067 0.000 2.070 406 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 406 A C 2.035 179.512 177.584 -0.179 0.000 1.159 406 A CA 1.000 52.983 52.037 -0.091 0.000 0.656 406 A CB -0.284 18.666 19.000 -0.083 0.000 0.800 406 A HN 0.135 nan 8.150 nan 0.000 0.453 407 M N -1.354 118.007 119.600 -0.399 0.000 2.492 407 M HA 0.215 4.694 4.480 -0.002 0.000 0.262 407 M C -0.614 175.338 176.300 -0.579 0.000 1.090 407 M CA 0.531 55.463 55.300 -0.614 0.000 1.110 407 M CB -0.857 31.146 32.600 -0.996 0.000 1.407 407 M HN 0.274 nan 8.290 nan 0.000 0.470 408 F N 1.222 121.145 119.950 -0.046 0.000 2.532 408 F HA 0.540 5.066 4.527 -0.002 0.000 0.321 408 F C -1.603 174.190 175.800 -0.011 0.000 1.089 408 F CA -3.135 54.823 58.000 -0.070 0.000 0.926 408 F CB 0.039 38.976 39.000 -0.105 0.000 1.168 408 F HN -0.051 nan 8.300 nan 0.000 0.459 409 P HA 0.207 nan 4.420 nan 0.000 0.275 409 P C -0.777 176.676 177.300 0.254 0.000 1.266 409 P CA -0.451 62.767 63.100 0.196 0.000 0.793 409 P CB 0.884 32.705 31.700 0.201 0.000 1.074 410 E N -1.191 119.121 120.200 0.186 0.000 2.391 410 E HA 0.409 4.758 4.350 -0.002 0.000 0.255 410 E C 0.727 177.424 176.600 0.161 0.000 1.187 410 E CA 0.078 56.571 56.400 0.154 0.000 0.941 410 E CB -0.160 29.589 29.700 0.082 0.000 1.010 410 E HN 0.787 nan 8.360 nan 0.000 0.458 411 G N 0.381 109.211 108.800 0.051 0.000 2.134 411 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.209 411 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.209 411 G C -0.890 173.756 174.900 -0.423 0.000 0.993 411 G CA -0.422 44.581 45.100 -0.163 0.000 0.669 411 G HN 0.344 nan 8.290 nan 0.000 0.519 412 Y N -0.013 120.267 120.300 -0.034 0.000 2.406 412 Y HA 0.560 5.109 4.550 -0.002 0.000 0.340 412 Y C 0.213 176.073 175.900 -0.067 0.000 0.975 412 Y CA -0.947 57.110 58.100 -0.073 0.000 1.056 412 Y CB 1.822 40.198 38.460 -0.139 0.000 1.210 412 Y HN 0.249 nan 8.280 nan 0.000 0.448 413 K N 1.968 122.401 120.400 0.054 0.000 2.213 413 K HA 0.657 4.976 4.320 -0.002 0.000 0.270 413 K C -1.259 175.347 176.600 0.010 0.000 1.002 413 K CA -0.713 55.588 56.287 0.024 0.000 0.868 413 K CB 1.310 33.810 32.500 -0.000 0.000 1.093 413 K HN 0.423 nan 8.250 nan 0.000 0.454 414 V N 5.520 125.435 119.914 0.001 0.000 2.557 414 V HA -0.044 4.075 4.120 -0.002 0.000 0.301 414 V C 0.807 176.896 176.094 -0.008 0.000 1.026 414 V CA 0.110 62.402 62.300 -0.013 0.000 1.137 414 V CB -0.239 31.585 31.823 0.002 0.000 0.917 414 V HN 0.723 nan 8.190 nan 0.000 0.484 415 L N 0.000 121.214 121.223 -0.014 0.000 2.949 415 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 415 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 415 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502