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 2riw_1_B DATA FIRST_RESID 362 DATA SEQUENCE HPIIQIDRSF MLLILERSTR SILFLGKVVN PTEA 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 362 H HA 0.000 nan 4.556 nan 0.000 0.296 362 H C 0.000 175.323 175.328 -0.008 0.000 0.993 362 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 362 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 363 P HA 0.286 nan 4.420 nan 0.000 0.268 363 P C -0.096 177.234 177.300 0.050 0.000 1.205 363 P CA -0.125 63.010 63.100 0.059 0.000 0.771 363 P CB 0.924 32.648 31.700 0.040 0.000 0.858 364 I N 2.573 123.160 120.570 0.028 0.000 2.353 364 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 364 I C 0.446 176.564 176.117 0.001 0.000 0.992 364 I CA -0.572 60.738 61.300 0.016 0.000 1.268 364 I CB 0.917 38.924 38.000 0.011 0.000 1.387 364 I HN 0.203 nan 8.210 nan 0.000 0.478 365 I N 6.375 126.939 120.570 -0.010 0.000 2.382 365 I HA 0.287 4.456 4.170 -0.000 0.000 0.286 365 I C -0.518 175.577 176.117 -0.038 0.000 1.002 365 I CA -0.419 60.867 61.300 -0.025 0.000 1.135 365 I CB 1.218 39.198 38.000 -0.034 0.000 1.288 365 I HN 0.526 nan 8.210 nan 0.000 0.448 366 Q N 6.914 126.692 119.800 -0.036 0.000 2.394 366 Q HA 0.485 4.824 4.340 -0.000 0.000 0.259 366 Q C -0.510 175.454 176.000 -0.060 0.000 1.021 366 Q CA -0.485 55.292 55.803 -0.042 0.000 0.805 366 Q CB 2.357 31.082 28.738 -0.021 0.000 1.226 366 Q HN 0.616 nan 8.270 nan 0.000 0.476 367 I N 3.759 124.263 120.570 -0.111 0.000 2.270 367 I HA 0.006 4.176 4.170 -0.000 0.000 0.300 367 I C 0.073 176.142 176.117 -0.080 0.000 1.186 367 I CA 0.195 61.388 61.300 -0.179 0.000 1.431 367 I CB -0.212 37.533 38.000 -0.424 0.000 1.485 367 I HN 0.583 nan 8.210 nan 0.000 0.650 368 D N 5.231 125.631 120.400 -0.001 0.000 2.620 368 D HA 0.132 4.771 4.640 -0.000 0.000 0.260 368 D C 0.221 176.563 176.300 0.070 0.000 1.367 368 D CA -0.457 53.565 54.000 0.035 0.000 0.805 368 D CB 0.461 41.269 40.800 0.014 0.000 1.096 368 D HN 0.536 nan 8.370 nan 0.000 0.488 369 R N -2.142 118.428 120.500 0.117 0.000 2.747 369 R HA 0.574 4.913 4.340 -0.000 0.000 0.272 369 R C -1.058 175.366 176.300 0.206 0.000 1.032 369 R CA -0.836 55.337 56.100 0.121 0.000 0.896 369 R CB 0.097 30.442 30.300 0.075 0.000 1.253 369 R HN -0.192 nan 8.270 nan 0.000 0.461 370 S N 0.908 116.681 115.700 0.123 0.000 2.702 370 S HA 0.139 4.609 4.470 -0.000 0.000 0.314 370 S C -0.516 174.183 174.600 0.165 0.000 1.244 370 S CA 0.311 58.554 58.200 0.071 0.000 1.058 370 S CB -0.608 62.597 63.200 0.008 0.000 0.783 370 S HN 0.366 nan 8.310 nan 0.000 0.503 371 F N 0.472 120.424 119.950 0.004 0.000 2.626 371 F HA 0.745 5.272 4.527 -0.001 0.000 0.311 371 F C -0.690 175.114 175.800 0.008 0.000 1.088 371 F CA -1.520 56.484 58.000 0.006 0.000 0.949 371 F CB 1.113 40.116 39.000 0.004 0.000 1.322 371 F HN 0.269 nan 8.300 nan 0.000 0.461 372 M N 2.705 122.388 119.600 0.139 0.000 2.409 372 M HA 0.610 5.090 4.480 -0.000 0.000 0.329 372 M C -1.514 174.918 176.300 0.220 0.000 1.180 372 M CA -1.001 54.338 55.300 0.065 0.000 1.053 372 M CB 2.002 34.634 32.600 0.054 0.000 1.586 372 M HN 0.722 nan 8.290 nan 0.000 0.461 373 L N 2.764 124.071 121.223 0.139 0.000 2.436 373 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 373 L C -2.059 174.883 176.870 0.120 0.000 0.974 373 L CA -0.394 54.557 54.840 0.186 0.000 0.826 373 L CB 1.802 44.001 42.059 0.234 0.000 1.291 373 L HN 0.541 nan 8.230 nan 0.000 0.406 374 L N 5.595 126.885 121.223 0.112 0.000 2.346 374 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 374 L C -0.652 176.285 176.870 0.112 0.000 1.006 374 L CA -0.138 54.763 54.840 0.103 0.000 0.817 374 L CB 1.947 44.050 42.059 0.074 0.000 1.272 374 L HN 0.472 nan 8.230 nan 0.000 0.421 375 I N 3.992 124.652 120.570 0.151 0.000 2.355 375 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 375 I C -0.842 175.352 176.117 0.128 0.000 0.999 375 I CA -0.360 61.036 61.300 0.159 0.000 1.163 375 I CB 1.221 39.373 38.000 0.253 0.000 1.316 375 I HN 0.343 nan 8.210 nan 0.000 0.454 376 L N 6.099 127.372 121.223 0.084 0.000 2.346 376 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 376 L C 0.061 176.959 176.870 0.047 0.000 1.006 376 L CA -0.533 54.339 54.840 0.053 0.000 0.817 376 L CB 1.782 43.864 42.059 0.038 0.000 1.272 376 L HN 0.507 nan 8.230 nan 0.000 0.421 377 E N 3.058 123.276 120.200 0.031 0.000 2.197 377 E HA 0.183 4.533 4.350 -0.000 0.000 0.281 377 E C 0.347 176.957 176.600 0.016 0.000 0.995 377 E CA -0.260 56.155 56.400 0.025 0.000 0.808 377 E CB 1.709 31.420 29.700 0.018 0.000 1.093 377 E HN 0.537 nan 8.360 nan 0.000 0.394 378 R N 2.366 122.875 120.500 0.016 0.000 2.062 378 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 378 R C 2.122 178.426 176.300 0.007 0.000 1.128 378 R CA 1.954 58.061 56.100 0.011 0.000 0.960 378 R CB -0.102 30.205 30.300 0.011 0.000 0.855 378 R HN 0.588 nan 8.270 nan 0.000 0.432 379 S N -0.607 115.097 115.700 0.006 0.000 2.383 379 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 379 S C 1.944 176.545 174.600 0.001 0.000 1.026 379 S CA 1.557 59.760 58.200 0.004 0.000 0.981 379 S CB -0.480 62.722 63.200 0.004 0.000 0.818 379 S HN 0.564 nan 8.310 nan 0.000 0.472 380 T N -1.681 112.873 114.554 0.000 0.000 3.044 380 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 380 T C 0.629 175.327 174.700 -0.004 0.000 1.081 380 T CA -0.124 61.974 62.100 -0.003 0.000 1.040 380 T CB -0.521 68.343 68.868 -0.007 0.000 0.962 380 T HN 0.457 nan 8.240 nan 0.000 0.506 381 R N 0.760 121.260 120.500 -0.000 0.000 3.422 381 R HA -0.110 4.230 4.340 -0.000 0.000 0.267 381 R C -0.767 175.531 176.300 -0.003 0.000 1.074 381 R CA 0.384 56.484 56.100 0.001 0.000 0.718 381 R CB -2.522 27.778 30.300 0.001 0.000 1.157 381 R HN 0.407 nan 8.270 nan 0.000 0.440 382 S N 0.645 116.341 115.700 -0.007 0.000 2.554 382 S HA 0.438 4.908 4.470 -0.000 0.000 0.278 382 S C 0.702 175.291 174.600 -0.017 0.000 1.242 382 S CA -0.648 57.541 58.200 -0.019 0.000 1.051 382 S CB 1.167 64.348 63.200 -0.031 0.000 0.986 382 S HN 0.205 nan 8.310 nan 0.000 0.502 383 I N 4.373 124.928 120.570 -0.026 0.000 2.294 383 I HA 0.090 4.260 4.170 -0.000 0.000 0.295 383 I C 1.032 177.100 176.117 -0.082 0.000 1.098 383 I CA -0.093 61.194 61.300 -0.022 0.000 1.277 383 I CB 0.189 38.182 38.000 -0.012 0.000 1.434 383 I HN 0.638 nan 8.210 nan 0.000 0.498 384 L N 5.860 127.034 121.223 -0.083 0.000 2.056 384 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 384 L C 0.041 176.523 176.870 -0.647 0.000 1.078 384 L CA 1.449 56.114 54.840 -0.292 0.000 0.749 384 L CB -0.204 41.804 42.059 -0.085 0.000 0.901 384 L HN 0.377 nan 8.230 nan 0.000 0.433 385 F N -1.123 118.833 119.950 0.009 0.000 2.601 385 F HA 0.594 5.121 4.527 0.000 0.000 0.309 385 F C -0.642 175.164 175.800 0.010 0.000 1.089 385 F CA -0.859 57.146 58.000 0.009 0.000 0.940 385 F CB 2.140 41.146 39.000 0.011 0.000 1.273 385 F HN -0.365 nan 8.300 nan 0.000 0.450 386 L N 1.598 122.930 121.223 0.182 0.000 2.464 386 L HA 0.980 5.320 4.340 -0.000 0.000 0.266 386 L C -0.736 176.182 176.870 0.080 0.000 0.965 386 L CA -0.020 54.880 54.840 0.101 0.000 0.833 386 L CB 1.935 44.024 42.059 0.050 0.000 1.296 386 L HN 0.738 nan 8.230 nan 0.000 0.405 387 G N 2.817 111.644 108.800 0.046 0.000 2.600 387 G HA2 0.517 4.476 3.960 -0.000 0.000 0.293 387 G HA3 0.517 4.476 3.960 -0.000 0.000 0.293 387 G C -2.112 172.750 174.900 -0.062 0.000 1.408 387 G CA -0.775 44.322 45.100 -0.005 0.000 0.782 387 G HN 0.650 nan 8.290 nan 0.000 0.482 388 K N -0.049 120.279 120.400 -0.120 0.000 2.507 388 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 388 K C -1.467 174.952 176.600 -0.303 0.000 0.943 388 K CA -0.598 55.565 56.287 -0.207 0.000 0.794 388 K CB 2.381 34.806 32.500 -0.126 0.000 1.188 388 K HN 0.296 nan 8.250 nan 0.000 0.428 389 V N 5.380 124.943 119.914 -0.586 0.000 2.333 389 V HA 0.155 4.275 4.120 -0.000 0.000 0.274 389 V C 0.678 176.540 176.094 -0.386 0.000 1.028 389 V CA -0.484 61.481 62.300 -0.557 0.000 0.851 389 V CB 1.210 32.495 31.823 -0.897 0.000 1.000 389 V HN 0.753 nan 8.190 nan 0.000 0.456 390 V N 3.193 122.992 119.914 -0.191 0.000 2.788 390 V HA 0.226 4.345 4.120 -0.000 0.000 0.241 390 V C 0.688 176.750 176.094 -0.053 0.000 1.083 390 V CA 0.650 62.890 62.300 -0.099 0.000 1.103 390 V CB 0.110 31.892 31.823 -0.069 0.000 0.800 390 V HN 0.834 nan 8.190 nan 0.000 0.476 391 N N 0.797 119.466 118.700 -0.051 0.000 2.609 391 N HA 0.284 5.023 4.740 -0.000 0.000 0.268 391 N C -2.254 173.247 175.510 -0.016 0.000 1.106 391 N CA -1.693 51.346 53.050 -0.019 0.000 0.823 391 N CB 2.022 40.501 38.487 -0.014 0.000 1.263 391 N HN 0.023 nan 8.380 nan 0.000 0.533 392 P HA 0.038 nan 4.420 nan 0.000 0.242 392 P C 0.607 177.917 177.300 0.015 0.000 1.197 392 P CA 0.740 63.853 63.100 0.021 0.000 0.765 392 P CB 0.058 31.804 31.700 0.076 0.000 0.936 393 T N -4.940 109.620 114.554 0.010 0.000 3.054 393 T HA 0.166 4.516 4.350 -0.000 0.000 0.255 393 T C 0.556 175.256 174.700 -0.000 0.000 1.035 393 T CA -0.275 61.829 62.100 0.007 0.000 0.941 393 T CB -0.264 68.610 68.868 0.009 0.000 1.026 393 T HN 0.019 nan 8.240 nan 0.000 0.533 394 E N 1.636 121.833 120.200 -0.005 0.000 2.324 394 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 394 E C 0.477 177.072 176.600 -0.008 0.000 1.028 394 E CA -0.485 55.911 56.400 -0.008 0.000 0.890 394 E CB 0.890 30.582 29.700 -0.013 0.000 1.004 394 E HN 0.597 nan 8.360 nan 0.000 0.431 395 A N 0.000 122.816 122.820 -0.006 0.000 2.254 395 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 395 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 395 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486