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 1d5s_1_B DATA FIRST_RESID 354 DATA SEQUENCE EAIPRSIPPE VKFNKPFVFL MIEQNTKSPL FMGKVVNPTQ K 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 354 E HA 0.000 nan 4.350 nan 0.000 0.291 354 E C 0.000 176.600 176.600 -0.001 0.000 1.382 354 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 354 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 355 A N 4.050 126.870 122.820 -0.001 0.000 2.310 355 A HA 0.620 4.940 4.320 0.000 0.000 0.300 355 A C 0.236 177.819 177.584 -0.000 0.000 1.269 355 A CA -0.521 51.515 52.037 -0.001 0.000 0.909 355 A CB -0.430 18.570 19.000 -0.001 0.000 1.144 355 A HN 0.569 nan 8.150 nan 0.000 0.540 356 I N 0.721 121.291 120.570 -0.000 0.000 2.797 356 I HA 0.696 4.866 4.170 0.000 0.000 0.307 356 I C -2.107 174.010 176.117 -0.000 0.000 1.033 356 I CA -2.523 58.777 61.300 -0.000 0.000 1.071 356 I CB 1.597 39.597 38.000 -0.000 0.000 1.255 356 I HN 0.410 nan 8.210 nan 0.000 0.445 357 P HA 0.187 nan 4.420 nan 0.000 0.268 357 P C -1.127 176.173 177.300 -0.000 0.000 1.204 357 P CA -0.197 62.903 63.100 -0.000 0.000 0.768 357 P CB 0.927 32.627 31.700 -0.000 0.000 0.842 358 R N 1.559 122.059 120.500 -0.000 0.000 2.686 358 R HA 0.388 4.728 4.340 0.000 0.000 0.286 358 R C -0.442 175.858 176.300 -0.000 0.000 0.969 358 R CA -0.549 55.551 56.100 -0.000 0.000 0.898 358 R CB 1.696 31.995 30.300 -0.001 0.000 1.183 358 R HN 0.600 nan 8.270 nan 0.000 0.456 359 S N 4.151 119.850 115.700 -0.000 0.000 2.585 359 S HA 0.225 4.695 4.470 0.000 0.000 0.273 359 S C 1.045 175.645 174.600 -0.000 0.000 1.339 359 S CA -0.859 57.341 58.200 -0.000 0.000 1.028 359 S CB 0.468 63.669 63.200 0.000 0.000 0.906 359 S HN 0.548 nan 8.310 nan 0.000 0.528 360 I N -0.495 120.074 120.570 -0.000 0.000 2.308 360 I HA 0.399 4.569 4.170 0.000 0.000 0.293 360 I C -2.691 173.426 176.117 -0.000 0.000 1.078 360 I CA -2.511 58.789 61.300 -0.000 0.000 1.292 360 I CB -0.935 37.065 38.000 -0.001 0.000 1.423 360 I HN 0.343 nan 8.210 nan 0.000 0.493 361 P HA 0.205 nan 4.420 nan 0.000 0.264 361 P C -2.210 175.091 177.300 0.001 0.000 1.193 361 P CA -0.385 62.716 63.100 0.001 0.000 0.763 361 P CB -0.137 31.563 31.700 0.001 0.000 0.810 362 P HA 0.149 nan 4.420 nan 0.000 0.275 362 P C -0.469 176.833 177.300 0.003 0.000 1.227 362 P CA -0.051 63.049 63.100 0.000 0.000 0.781 362 P CB 1.144 32.844 31.700 -0.000 0.000 0.906 363 E N 0.916 121.116 120.200 0.000 0.000 2.197 363 E HA 0.352 4.702 4.350 0.000 0.000 0.281 363 E C -0.970 175.632 176.600 0.003 0.000 0.995 363 E CA -0.838 55.565 56.400 0.004 0.000 0.808 363 E CB 1.337 31.038 29.700 0.002 0.000 1.093 363 E HN 0.171 nan 8.360 nan 0.000 0.394 364 V N 5.122 125.048 119.914 0.020 0.000 2.380 364 V HA 0.251 4.371 4.120 0.000 0.000 0.286 364 V C -0.608 175.526 176.094 0.067 0.000 1.015 364 V CA -0.760 61.554 62.300 0.023 0.000 0.834 364 V CB 1.319 33.177 31.823 0.058 0.000 1.009 364 V HN 0.559 nan 8.190 nan 0.000 0.428 365 K N 4.433 124.843 120.400 0.016 0.000 2.265 365 K HA 0.520 4.840 4.320 0.000 0.000 0.267 365 K C -0.790 175.818 176.600 0.013 0.000 0.994 365 K CA -0.469 55.849 56.287 0.051 0.000 0.860 365 K CB 1.447 33.959 32.500 0.019 0.000 1.099 365 K HN 0.442 nan 8.250 nan 0.000 0.448 366 F N 3.330 123.198 119.950 -0.136 0.000 2.669 366 F HA 0.076 4.603 4.527 0.000 0.000 0.353 366 F C 0.525 176.303 175.800 -0.038 0.000 1.192 366 F CA -0.748 57.127 58.000 -0.208 0.000 1.317 366 F CB -0.463 38.203 39.000 -0.556 0.000 1.652 366 F HN 0.472 nan 8.300 nan 0.000 0.608 367 N N 1.025 119.779 118.700 0.090 0.000 2.546 367 N HA 0.158 4.898 4.740 0.000 0.000 0.286 367 N C -0.699 174.872 175.510 0.101 0.000 1.259 367 N CA -0.472 52.642 53.050 0.106 0.000 0.939 367 N CB 0.049 38.573 38.487 0.060 0.000 1.243 367 N HN 0.477 nan 8.380 nan 0.000 0.511 368 K N -2.660 117.834 120.400 0.155 0.000 2.579 368 K HA 0.541 4.861 4.320 0.000 0.000 0.284 368 K C -3.340 173.393 176.600 0.221 0.000 0.990 368 K CA -1.825 54.539 56.287 0.129 0.000 0.880 368 K CB 0.498 33.030 32.500 0.053 0.000 1.488 368 K HN -0.273 nan 8.250 nan 0.000 0.425 369 P HA -0.044 nan 4.420 nan 0.000 0.259 369 P C -1.287 176.126 177.300 0.188 0.000 1.163 369 P CA 0.430 63.579 63.100 0.083 0.000 0.760 369 P CB -0.106 31.613 31.700 0.031 0.000 0.762 370 F N 1.317 121.329 119.950 0.102 0.000 2.613 370 F HA 0.771 5.298 4.527 0.000 0.000 0.314 370 F C -1.315 174.619 175.800 0.223 0.000 1.075 370 F CA -1.411 56.675 58.000 0.144 0.000 0.945 370 F CB 0.883 40.011 39.000 0.213 0.000 1.310 370 F HN -0.016 nan 8.300 nan 0.000 0.467 371 V N 2.146 122.316 119.914 0.427 0.000 2.919 371 V HA 0.784 4.904 4.120 0.000 0.000 0.316 371 V C -0.672 175.762 176.094 0.567 0.000 1.077 371 V CA -0.704 61.803 62.300 0.345 0.000 0.977 371 V CB 1.703 33.630 31.823 0.173 0.000 1.039 371 V HN 0.955 nan 8.190 nan 0.000 0.441 372 F N 2.328 122.389 119.950 0.184 0.000 2.877 372 F HA 0.935 5.462 4.527 -0.000 0.000 0.319 372 F C -1.858 174.018 175.800 0.126 0.000 1.174 372 F CA -1.686 56.427 58.000 0.187 0.000 0.903 372 F CB 1.383 40.529 39.000 0.244 0.000 1.357 372 F HN 0.455 nan 8.300 nan 0.000 0.472 373 L N -0.473 120.769 121.223 0.032 0.000 2.672 373 L HA 0.694 5.034 4.340 0.000 0.000 0.256 373 L C -1.431 175.513 176.870 0.123 0.000 0.946 373 L CA -1.048 53.750 54.840 -0.071 0.000 0.889 373 L CB 1.719 43.741 42.059 -0.061 0.000 1.441 373 L HN 0.863 nan 8.230 nan 0.000 0.418 374 M N 2.882 122.563 119.600 0.135 0.000 2.209 374 M HA 0.693 5.173 4.480 0.000 0.000 0.355 374 M C -0.912 175.448 176.300 0.100 0.000 1.171 374 M CA 0.074 55.478 55.300 0.173 0.000 1.069 374 M CB 1.330 34.098 32.600 0.279 0.000 1.622 374 M HN 0.557 nan 8.290 nan 0.000 0.459 375 I N 1.972 122.590 120.570 0.080 0.000 2.545 375 I HA 0.326 4.496 4.170 0.000 0.000 0.292 375 I C -0.280 175.860 176.117 0.040 0.000 1.040 375 I CA -0.848 60.478 61.300 0.043 0.000 1.068 375 I CB 2.011 40.032 38.000 0.035 0.000 1.251 375 I HN 0.509 nan 8.210 nan 0.000 0.424 376 E N 5.582 125.794 120.200 0.021 0.000 2.089 376 E HA 0.150 4.500 4.350 0.000 0.000 0.284 376 E C 0.465 177.073 176.600 0.013 0.000 1.023 376 E CA -0.093 56.318 56.400 0.018 0.000 0.819 376 E CB 1.248 30.951 29.700 0.004 0.000 1.076 376 E HN 0.587 nan 8.360 nan 0.000 0.396 377 Q N 2.915 122.726 119.800 0.018 0.000 2.096 377 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 377 Q C 1.416 177.422 176.000 0.009 0.000 0.993 377 Q CA 2.434 58.245 55.803 0.015 0.000 0.862 377 Q CB -0.097 28.651 28.738 0.016 0.000 0.915 377 Q HN 0.593 nan 8.270 nan 0.000 0.416 378 N N -0.426 118.279 118.700 0.007 0.000 2.013 378 N HA -0.168 4.572 4.740 0.000 0.000 0.195 378 N C 1.886 177.397 175.510 0.001 0.000 1.051 378 N CA 1.987 55.039 53.050 0.004 0.000 0.851 378 N CB -0.205 38.284 38.487 0.003 0.000 1.044 378 N HN 0.354 nan 8.380 nan 0.000 0.422 379 T N -1.761 112.792 114.554 -0.002 0.000 3.014 379 T HA 0.140 4.490 4.350 0.000 0.000 0.263 379 T C 0.499 175.195 174.700 -0.005 0.000 1.078 379 T CA 0.333 62.430 62.100 -0.006 0.000 1.135 379 T CB 0.010 68.871 68.868 -0.012 0.000 0.895 379 T HN 0.165 nan 8.240 nan 0.000 0.480 380 K N 1.471 121.869 120.400 -0.002 0.000 3.251 380 K HA -0.128 4.192 4.320 0.000 0.000 0.282 380 K C -0.205 176.390 176.600 -0.007 0.000 1.201 380 K CA 0.577 56.863 56.287 -0.000 0.000 0.827 380 K CB -2.474 30.027 32.500 0.001 0.000 1.286 380 K HN 0.740 nan 8.250 nan 0.000 0.503 381 S N 0.775 116.465 115.700 -0.015 0.000 2.541 381 S HA 0.531 5.001 4.470 0.000 0.000 0.283 381 S C -2.150 172.428 174.600 -0.037 0.000 1.196 381 S CA -1.445 56.737 58.200 -0.029 0.000 1.062 381 S CB 1.660 64.837 63.200 -0.039 0.000 1.009 381 S HN 0.002 nan 8.310 nan 0.000 0.502 382 P HA 0.151 nan 4.420 nan 0.000 0.274 382 P C 0.166 177.397 177.300 -0.116 0.000 1.291 382 P CA -0.442 62.624 63.100 -0.056 0.000 0.815 382 P CB 0.766 32.434 31.700 -0.054 0.000 0.897 383 L N 4.035 125.186 121.223 -0.121 0.000 2.068 383 L HA 0.174 4.514 4.340 0.000 0.000 0.204 383 L C 0.945 177.448 176.870 -0.612 0.000 1.076 383 L CA 1.792 56.439 54.840 -0.322 0.000 0.753 383 L CB -0.947 41.019 42.059 -0.156 0.000 0.910 383 L HN 0.292 nan 8.230 nan 0.000 0.439 384 F N -1.999 117.927 119.950 -0.040 0.000 2.613 384 F HA 0.578 5.105 4.527 -0.000 0.000 0.310 384 F C -0.125 175.571 175.800 -0.173 0.000 1.085 384 F CA -0.782 57.174 58.000 -0.074 0.000 0.945 384 F CB 1.695 40.677 39.000 -0.030 0.000 1.298 384 F HN -0.284 nan 8.300 nan 0.000 0.455 385 M N 1.448 121.020 119.600 -0.046 0.000 2.484 385 M HA 0.840 5.320 4.480 0.000 0.000 0.289 385 M C -1.241 174.822 176.300 -0.395 0.000 1.206 385 M CA -0.158 54.967 55.300 -0.292 0.000 0.892 385 M CB 2.632 35.131 32.600 -0.167 0.000 1.712 385 M HN 0.795 nan 8.290 nan 0.000 0.462 386 G N 2.238 110.614 108.800 -0.706 0.000 2.608 386 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 386 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 386 G C -2.455 172.357 174.900 -0.147 0.000 1.425 386 G CA -0.698 44.168 45.100 -0.389 0.000 0.787 386 G HN 0.734 nan 8.290 nan 0.000 0.484 387 K N 0.475 120.890 120.400 0.024 0.000 2.613 387 K HA 0.547 4.867 4.320 0.000 0.000 0.248 387 K C -1.292 175.272 176.600 -0.060 0.000 0.959 387 K CA -0.562 55.732 56.287 0.011 0.000 0.855 387 K CB 2.126 34.618 32.500 -0.014 0.000 1.143 387 K HN 0.302 nan 8.250 nan 0.000 0.437 388 V N 5.383 125.134 119.914 -0.271 0.000 2.385 388 V HA 0.110 4.230 4.120 0.000 0.000 0.269 388 V C 0.790 176.717 176.094 -0.279 0.000 1.043 388 V CA -0.355 61.727 62.300 -0.363 0.000 0.906 388 V CB 1.154 32.523 31.823 -0.758 0.000 0.995 388 V HN 0.710 nan 8.190 nan 0.000 0.467 389 V N 2.965 122.803 119.914 -0.127 0.000 3.212 389 V HA 0.293 4.413 4.120 0.000 0.000 0.244 389 V C 0.648 176.722 176.094 -0.035 0.000 1.151 389 V CA 0.394 62.656 62.300 -0.064 0.000 1.119 389 V CB 0.080 31.882 31.823 -0.035 0.000 0.838 389 V HN 0.829 nan 8.190 nan 0.000 0.470 390 N N 0.747 119.426 118.700 -0.036 0.000 2.629 390 N HA 0.247 4.987 4.740 0.000 0.000 0.277 390 N C -2.337 173.164 175.510 -0.015 0.000 1.188 390 N CA -1.093 51.949 53.050 -0.013 0.000 0.835 390 N CB 2.370 40.853 38.487 -0.007 0.000 1.420 390 N HN -0.008 nan 8.380 nan 0.000 0.542 391 P HA -0.032 nan 4.420 nan 0.000 0.230 391 P C 0.874 178.174 177.300 -0.000 0.000 1.158 391 P CA 0.934 64.033 63.100 -0.003 0.000 0.769 391 P CB 0.140 31.853 31.700 0.022 0.000 0.807 392 T N -4.541 110.015 114.554 0.003 0.000 3.100 392 T HA 0.007 4.357 4.350 0.000 0.000 0.253 392 T C 0.956 175.655 174.700 -0.001 0.000 1.118 392 T CA -0.142 61.959 62.100 0.002 0.000 1.058 392 T CB -0.300 68.571 68.868 0.005 0.000 0.953 392 T HN 0.149 nan 8.240 nan 0.000 0.515 393 Q N 1.870 121.668 119.800 -0.003 0.000 2.288 393 Q HA 0.434 4.774 4.340 0.000 0.000 0.254 393 Q C -0.852 175.145 176.000 -0.005 0.000 0.932 393 Q CA -0.578 55.223 55.803 -0.004 0.000 0.902 393 Q CB 0.583 29.319 28.738 -0.005 0.000 1.203 393 Q HN 0.397 nan 8.270 nan 0.000 0.415 394 K N 0.000 120.398 120.400 -0.004 0.000 0.000 394 K HA 0.000 4.320 4.320 0.000 0.000 0.000 394 K CA 0.000 56.284 56.287 -0.004 0.000 0.000 394 K CB 0.000 32.497 32.500 -0.006 0.000 0.000 394 K HN 0.000 nan 8.250 nan 0.000 0.000