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 1as4_1_B DATA FIRST_RESID 361 DATA SEQUENCE GTIVRFNRPF LMIIVPTDTQ NIFFMSKVTN PKQ 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 361 G HA2 0.000 nan 3.960 nan 0.000 0.244 361 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 361 G C 0.000 174.893 174.900 -0.012 0.000 0.946 361 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 362 T N 1.354 115.901 114.554 -0.012 0.000 2.889 362 T HA 0.600 4.950 4.350 0.000 0.000 0.291 362 T C 0.304 174.992 174.700 -0.020 0.000 0.995 362 T CA 0.145 62.234 62.100 -0.018 0.000 1.092 362 T CB 0.877 69.735 68.868 -0.017 0.000 0.954 362 T HN 0.380 nan 8.240 nan 0.000 0.506 363 I N 2.366 122.917 120.570 -0.031 0.000 2.465 363 I HA 0.422 4.593 4.170 0.000 0.000 0.291 363 I C -0.803 175.276 176.117 -0.063 0.000 1.014 363 I CA -1.060 60.219 61.300 -0.035 0.000 1.093 363 I CB 2.099 40.078 38.000 -0.033 0.000 1.267 363 I HN 0.264 nan 8.210 nan 0.000 0.431 364 V N 6.670 126.545 119.914 -0.066 0.000 2.378 364 V HA 0.464 4.584 4.120 0.000 0.000 0.288 364 V C -0.111 175.892 176.094 -0.153 0.000 1.016 364 V CA -0.626 61.587 62.300 -0.144 0.000 0.840 364 V CB 1.625 33.392 31.823 -0.092 0.000 0.994 364 V HN 0.660 nan 8.190 nan 0.000 0.431 365 R N 4.117 124.469 120.500 -0.247 0.000 2.388 365 R HA 0.455 4.795 4.340 0.000 0.000 0.314 365 R C -1.229 174.906 176.300 -0.275 0.000 0.959 365 R CA -0.616 55.388 56.100 -0.160 0.000 0.851 365 R CB 0.784 31.031 30.300 -0.089 0.000 1.168 365 R HN 0.573 nan 8.270 nan 0.000 0.472 366 F N 4.903 124.771 119.950 -0.137 0.000 2.640 366 F HA 0.114 4.641 4.527 -0.000 0.000 0.354 366 F C 0.967 176.731 175.800 -0.058 0.000 1.213 366 F CA -0.340 57.538 58.000 -0.202 0.000 1.314 366 F CB 0.203 38.863 39.000 -0.566 0.000 1.679 366 F HN 0.499 nan 8.300 nan 0.000 0.622 367 N N 1.750 120.496 118.700 0.076 0.000 2.328 367 N HA 0.131 4.871 4.740 0.000 0.000 0.247 367 N C -0.268 175.312 175.510 0.117 0.000 1.165 367 N CA -0.449 52.663 53.050 0.102 0.000 0.873 367 N CB 0.236 38.751 38.487 0.047 0.000 1.125 367 N HN 0.536 nan 8.380 nan 0.000 0.513 368 R N -2.240 118.370 120.500 0.182 0.000 2.716 368 R HA 0.580 4.920 4.340 0.000 0.000 0.271 368 R C -3.195 173.268 176.300 0.272 0.000 1.028 368 R CA -1.520 54.677 56.100 0.162 0.000 0.883 368 R CB -0.308 30.043 30.300 0.085 0.000 1.250 368 R HN -0.225 nan 8.270 nan 0.000 0.465 369 P HA -0.065 nan 4.420 nan 0.000 0.261 369 P C -1.268 176.164 177.300 0.220 0.000 1.165 369 P CA 0.580 63.737 63.100 0.097 0.000 0.759 369 P CB 0.043 31.761 31.700 0.029 0.000 0.772 370 F N 0.971 120.988 119.950 0.111 0.000 2.685 370 F HA 0.689 5.216 4.527 0.001 0.000 0.315 370 F C -1.735 174.123 175.800 0.097 0.000 1.126 370 F CA -1.525 56.566 58.000 0.152 0.000 0.950 370 F CB 0.961 40.158 39.000 0.328 0.000 1.360 370 F HN -0.058 nan 8.300 nan 0.000 0.469 371 L N 2.810 124.205 121.223 0.287 0.000 2.325 371 L HA 0.632 4.973 4.340 0.000 0.000 0.278 371 L C -0.634 176.383 176.870 0.244 0.000 1.023 371 L CA -0.833 54.095 54.840 0.146 0.000 0.811 371 L CB 1.953 44.080 42.059 0.113 0.000 1.249 371 L HN 0.824 nan 8.230 nan 0.000 0.431 372 M N 4.589 124.276 119.600 0.146 0.000 2.197 372 M HA 0.565 5.045 4.480 0.000 0.000 0.301 372 M C -1.756 174.599 176.300 0.092 0.000 0.987 372 M CA -0.318 55.064 55.300 0.137 0.000 0.921 372 M CB 1.676 34.367 32.600 0.153 0.000 1.569 372 M HN 0.494 nan 8.290 nan 0.000 0.431 373 I N 6.186 126.802 120.570 0.077 0.000 2.418 373 I HA 0.400 4.570 4.170 0.000 0.000 0.287 373 I C -0.789 175.370 176.117 0.069 0.000 1.008 373 I CA -0.630 60.715 61.300 0.074 0.000 1.104 373 I CB 1.935 39.963 38.000 0.046 0.000 1.264 373 I HN 0.677 nan 8.210 nan 0.000 0.438 374 I N 7.370 128.019 120.570 0.131 0.000 2.312 374 I HA 0.322 4.492 4.170 0.000 0.000 0.291 374 I C -0.061 176.067 176.117 0.019 0.000 1.031 374 I CA -0.572 60.812 61.300 0.140 0.000 1.293 374 I CB 1.108 39.302 38.000 0.323 0.000 1.403 374 I HN 0.336 nan 8.210 nan 0.000 0.484 375 V N 5.095 124.934 119.914 -0.124 0.000 3.001 375 V HA 0.699 4.819 4.120 0.000 0.000 0.314 375 V C -2.593 173.250 176.094 -0.419 0.000 1.099 375 V CA -2.125 59.958 62.300 -0.362 0.000 0.989 375 V CB 1.590 33.285 31.823 -0.214 0.000 1.040 375 V HN 0.503 nan 8.190 nan 0.000 0.434 376 P HA 0.249 nan 4.420 nan 0.000 0.275 376 P C 0.683 177.888 177.300 -0.158 0.000 1.227 376 P CA 0.054 62.952 63.100 -0.338 0.000 0.781 376 P CB 1.208 32.721 31.700 -0.312 0.000 0.906 377 T N 0.542 115.055 114.554 -0.068 0.000 2.788 377 T HA -0.133 4.217 4.350 0.000 0.000 0.268 377 T C 0.453 175.132 174.700 -0.036 0.000 1.044 377 T CA 1.685 63.760 62.100 -0.042 0.000 1.139 377 T CB -0.422 68.437 68.868 -0.014 0.000 0.867 377 T HN 0.496 nan 8.240 nan 0.000 0.454 378 D N 0.858 121.242 120.400 -0.028 0.000 2.755 378 D HA 0.262 4.903 4.640 0.000 0.000 0.257 378 D C -0.694 175.593 176.300 -0.022 0.000 1.291 378 D CA 0.035 54.024 54.000 -0.018 0.000 0.836 378 D CB 0.553 41.351 40.800 -0.002 0.000 1.059 378 D HN 0.174 nan 8.370 nan 0.000 0.486 379 T N 0.119 114.645 114.554 -0.046 0.000 3.097 379 T HA 0.183 4.533 4.350 0.000 0.000 0.332 379 T C -0.889 173.767 174.700 -0.074 0.000 1.269 379 T CA -0.774 61.299 62.100 -0.045 0.000 1.076 379 T CB 1.963 70.813 68.868 -0.031 0.000 1.209 379 T HN -0.257 nan 8.240 nan 0.000 0.474 380 Q N 3.067 122.838 119.800 -0.050 0.000 2.452 380 Q HA 0.521 4.861 4.340 0.000 0.000 0.230 380 Q C -0.487 175.478 176.000 -0.058 0.000 1.180 380 Q CA 0.219 55.990 55.803 -0.053 0.000 0.914 380 Q CB -0.185 28.535 28.738 -0.030 0.000 1.408 380 Q HN 0.557 nan 8.270 nan 0.000 0.520 381 N N 2.849 121.485 118.700 -0.105 0.000 2.927 381 N HA 0.513 5.254 4.740 0.000 0.000 0.248 381 N C -1.803 173.607 175.510 -0.166 0.000 1.443 381 N CA -0.605 52.387 53.050 -0.097 0.000 0.870 381 N CB 1.169 39.621 38.487 -0.059 0.000 1.444 381 N HN 0.448 nan 8.380 nan 0.000 0.519 382 I N 2.461 122.980 120.570 -0.084 0.000 2.478 382 I HA 0.311 4.481 4.170 0.000 0.000 0.287 382 I C 0.072 176.232 176.117 0.072 0.000 1.042 382 I CA -0.545 60.715 61.300 -0.067 0.000 1.067 382 I CB 1.400 39.392 38.000 -0.014 0.000 1.233 382 I HN 0.418 nan 8.210 nan 0.000 0.431 383 F N 4.705 124.574 119.950 -0.135 0.000 2.274 383 F HA 0.294 4.821 4.527 -0.000 0.000 0.288 383 F C 0.522 175.882 175.800 -0.734 0.000 1.069 383 F CA 0.200 57.945 58.000 -0.425 0.000 1.343 383 F CB -0.137 38.657 39.000 -0.343 0.000 1.089 383 F HN 0.149 nan 8.300 nan 0.000 0.517 384 F N -0.721 119.350 119.950 0.202 0.000 2.601 384 F HA 0.563 5.090 4.527 0.001 0.000 0.309 384 F C -0.254 175.584 175.800 0.063 0.000 1.089 384 F CA -1.045 57.019 58.000 0.107 0.000 0.940 384 F CB 2.214 41.271 39.000 0.095 0.000 1.273 384 F HN -0.336 nan 8.300 nan 0.000 0.450 385 M N 1.782 121.516 119.600 0.224 0.000 2.371 385 M HA 0.707 5.187 4.480 0.000 0.000 0.287 385 M C -1.823 174.531 176.300 0.090 0.000 1.149 385 M CA 0.053 55.429 55.300 0.126 0.000 0.929 385 M CB 2.126 34.773 32.600 0.078 0.000 1.683 385 M HN 0.603 nan 8.290 nan 0.000 0.470 386 S N 2.610 118.341 115.700 0.053 0.000 2.541 386 S HA 0.527 4.997 4.470 0.000 0.000 0.271 386 S C -1.749 172.824 174.600 -0.045 0.000 1.133 386 S CA -0.883 57.319 58.200 0.004 0.000 0.876 386 S CB 2.381 65.575 63.200 -0.010 0.000 1.105 386 S HN 0.662 nan 8.310 nan 0.000 0.470 387 K N 2.006 122.356 120.400 -0.083 0.000 2.394 387 K HA 0.601 4.921 4.320 0.000 0.000 0.260 387 K C -1.520 174.944 176.600 -0.226 0.000 0.967 387 K CA -0.527 55.678 56.287 -0.136 0.000 0.855 387 K CB 0.947 33.401 32.500 -0.077 0.000 1.101 387 K HN 0.400 nan 8.250 nan 0.000 0.433 388 V N 4.993 124.636 119.914 -0.452 0.000 2.304 388 V HA 0.084 4.205 4.120 0.000 0.000 0.269 388 V C 1.158 177.034 176.094 -0.364 0.000 1.036 388 V CA -0.349 61.660 62.300 -0.484 0.000 0.840 388 V CB 0.474 31.784 31.823 -0.854 0.000 1.036 388 V HN 1.043 nan 8.190 nan 0.000 0.466 389 T N 0.168 114.615 114.554 -0.179 0.000 3.044 389 T HA 0.099 4.449 4.350 0.000 0.000 0.255 389 T C 0.770 175.437 174.700 -0.054 0.000 1.073 389 T CA 0.315 62.358 62.100 -0.095 0.000 1.125 389 T CB 0.088 68.921 68.868 -0.057 0.000 0.908 389 T HN 0.457 nan 8.240 nan 0.000 0.480 390 N N 1.472 120.138 118.700 -0.057 0.000 2.629 390 N HA 0.295 5.035 4.740 0.000 0.000 0.277 390 N C -2.583 172.916 175.510 -0.019 0.000 1.188 390 N CA -1.843 51.195 53.050 -0.020 0.000 0.835 390 N CB 2.063 40.542 38.487 -0.012 0.000 1.420 390 N HN -0.098 nan 8.380 nan 0.000 0.542 391 P HA -0.045 nan 4.420 nan 0.000 0.231 391 P C 0.447 177.756 177.300 0.015 0.000 1.158 391 P CA 0.658 63.770 63.100 0.019 0.000 0.763 391 P CB 0.518 32.261 31.700 0.071 0.000 0.805 392 K N -0.208 120.200 120.400 0.013 0.000 2.387 392 K HA 0.133 4.453 4.320 0.000 0.000 0.198 392 K C 0.657 177.258 176.600 0.002 0.000 1.022 392 K CA -0.103 56.190 56.287 0.010 0.000 1.128 392 K CB 0.190 32.697 32.500 0.013 0.000 0.853 392 K HN 0.320 nan 8.250 nan 0.000 0.523 393 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 393 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 393 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 393 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481