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 7api_1_B DATA FIRST_RESID 359 DATA SEQUENCE SIPPEVKFNK PFVFLMIEQN TKSPLFMGKV VNPTQK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 359 S C 0.000 174.593 174.600 -0.012 0.000 1.055 359 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 359 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 360 I N 3.188 123.752 120.570 -0.010 0.000 2.534 360 I HA 0.343 4.513 4.170 0.000 0.000 0.286 360 I C -2.169 173.944 176.117 -0.008 0.000 1.094 360 I CA -1.642 59.653 61.300 -0.009 0.000 1.055 360 I CB 1.948 39.944 38.000 -0.007 0.000 1.225 360 I HN 0.547 nan 8.210 nan 0.000 0.435 361 P HA 0.217 nan 4.420 nan 0.000 0.270 361 P C -2.525 174.767 177.300 -0.013 0.000 1.227 361 P CA -0.654 62.440 63.100 -0.009 0.000 0.788 361 P CB -0.200 31.495 31.700 -0.008 0.000 0.926 362 P HA 0.176 nan 4.420 nan 0.000 0.277 362 P C -0.807 176.475 177.300 -0.029 0.000 1.240 362 P CA -0.196 62.890 63.100 -0.022 0.000 0.798 362 P CB 0.920 32.605 31.700 -0.024 0.000 0.979 363 E N 0.789 120.968 120.200 -0.036 0.000 2.134 363 E HA 0.370 4.720 4.350 0.000 0.000 0.278 363 E C -1.142 175.417 176.600 -0.068 0.000 0.959 363 E CA -0.796 55.579 56.400 -0.042 0.000 0.783 363 E CB 0.913 30.592 29.700 -0.035 0.000 1.095 363 E HN 0.121 nan 8.360 nan 0.000 0.399 364 V N 5.637 125.502 119.914 -0.082 0.000 2.349 364 V HA 0.298 4.418 4.120 0.000 0.000 0.284 364 V C -0.638 175.342 176.094 -0.192 0.000 1.014 364 V CA -0.796 61.411 62.300 -0.156 0.000 0.826 364 V CB 1.142 32.870 31.823 -0.159 0.000 1.009 364 V HN 0.591 nan 8.190 nan 0.000 0.431 365 K N 4.295 124.568 120.400 -0.213 0.000 2.274 365 K HA 0.538 4.858 4.320 0.000 0.000 0.262 365 K C -0.625 175.804 176.600 -0.286 0.000 0.961 365 K CA -0.495 55.698 56.287 -0.157 0.000 0.833 365 K CB 1.697 34.155 32.500 -0.069 0.000 1.102 365 K HN 0.449 nan 8.250 nan 0.000 0.436 366 F N 3.306 123.173 119.950 -0.137 0.000 2.651 366 F HA 0.001 4.528 4.527 0.000 0.000 0.369 366 F C 0.796 176.552 175.800 -0.074 0.000 1.187 366 F CA -0.297 57.578 58.000 -0.208 0.000 1.335 366 F CB -0.479 38.228 39.000 -0.489 0.000 1.707 366 F HN 0.519 nan 8.300 nan 0.000 0.637 367 N N 1.185 119.923 118.700 0.064 0.000 2.376 367 N HA 0.098 4.838 4.740 0.000 0.000 0.249 367 N C -0.555 175.033 175.510 0.130 0.000 1.140 367 N CA -0.391 52.717 53.050 0.097 0.000 0.870 367 N CB -0.003 38.511 38.487 0.045 0.000 1.124 367 N HN 0.500 nan 8.380 nan 0.000 0.505 368 K N -2.495 118.034 120.400 0.215 0.000 2.615 368 K HA 0.523 4.843 4.320 0.000 0.000 0.291 368 K C -3.395 173.416 176.600 0.353 0.000 1.017 368 K CA -1.722 54.692 56.287 0.211 0.000 0.882 368 K CB 0.427 33.000 32.500 0.121 0.000 1.522 368 K HN -0.286 nan 8.250 nan 0.000 0.412 369 P HA 0.058 nan 4.420 nan 0.000 0.262 369 P C -1.273 176.205 177.300 0.296 0.000 1.182 369 P CA 0.272 63.472 63.100 0.166 0.000 0.761 369 P CB -0.077 31.665 31.700 0.070 0.000 0.795 370 F N 0.696 120.743 119.950 0.162 0.000 2.619 370 F HA 0.673 5.200 4.527 0.000 0.000 0.308 370 F C -1.248 174.684 175.800 0.219 0.000 1.097 370 F CA -1.425 56.702 58.000 0.211 0.000 0.953 370 F CB 0.696 39.899 39.000 0.338 0.000 1.287 370 F HN -0.032 nan 8.300 nan 0.000 0.446 371 V N 2.750 122.870 119.914 0.343 0.000 2.837 371 V HA 0.694 4.814 4.120 0.000 0.000 0.310 371 V C -0.349 175.988 176.094 0.406 0.000 1.059 371 V CA -0.536 61.885 62.300 0.201 0.000 1.004 371 V CB 1.634 33.523 31.823 0.111 0.000 1.045 371 V HN 0.875 nan 8.190 nan 0.000 0.465 372 F N 2.033 122.057 119.950 0.123 0.000 2.923 372 F HA 0.947 5.474 4.527 0.000 0.000 0.323 372 F C -1.267 174.582 175.800 0.082 0.000 1.189 372 F CA -1.481 56.595 58.000 0.126 0.000 0.930 372 F CB 1.331 40.422 39.000 0.152 0.000 1.414 372 F HN 0.445 nan 8.300 nan 0.000 0.496 373 L N -0.816 120.450 121.223 0.072 0.000 2.940 373 L HA 0.733 5.073 4.340 0.000 0.000 0.270 373 L C -1.563 175.415 176.870 0.179 0.000 1.030 373 L CA -0.985 53.848 54.840 -0.012 0.000 0.928 373 L CB 1.883 43.898 42.059 -0.074 0.000 1.506 373 L HN 0.864 nan 8.230 nan 0.000 0.405 374 M N 1.419 121.126 119.600 0.178 0.000 2.508 374 M HA 0.767 5.247 4.480 0.000 0.000 0.327 374 M C -1.159 175.214 176.300 0.121 0.000 1.160 374 M CA -0.145 55.273 55.300 0.196 0.000 0.980 374 M CB 2.016 34.800 32.600 0.308 0.000 1.693 374 M HN 0.542 nan 8.290 nan 0.000 0.452 375 I N 0.888 121.516 120.570 0.096 0.000 2.686 375 I HA 0.348 4.518 4.170 0.000 0.000 0.295 375 I C -0.606 175.541 176.117 0.051 0.000 1.114 375 I CA -0.858 60.475 61.300 0.055 0.000 1.038 375 I CB 2.158 40.183 38.000 0.043 0.000 1.238 375 I HN 0.504 nan 8.210 nan 0.000 0.420 376 E N 4.645 124.863 120.200 0.029 0.000 2.200 376 E HA 0.193 4.543 4.350 0.000 0.000 0.283 376 E C 0.177 176.788 176.600 0.018 0.000 1.015 376 E CA -0.098 56.316 56.400 0.025 0.000 0.819 376 E CB 1.554 31.261 29.700 0.011 0.000 1.081 376 E HN 0.597 nan 8.360 nan 0.000 0.397 377 Q N 2.900 122.713 119.800 0.021 0.000 2.050 377 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 377 Q C 1.550 177.557 176.000 0.011 0.000 0.980 377 Q CA 1.796 57.609 55.803 0.017 0.000 0.840 377 Q CB -0.065 28.683 28.738 0.018 0.000 0.898 377 Q HN 0.560 nan 8.270 nan 0.000 0.424 378 N N -0.514 118.192 118.700 0.009 0.000 2.094 378 N HA -0.169 4.571 4.740 0.000 0.000 0.191 378 N C 1.692 177.204 175.510 0.003 0.000 1.023 378 N CA 2.041 55.095 53.050 0.006 0.000 0.857 378 N CB 0.034 38.524 38.487 0.005 0.000 1.013 378 N HN 0.377 nan 8.380 nan 0.000 0.426 379 T N -3.651 110.903 114.554 0.001 0.000 2.971 379 T HA 0.251 4.601 4.350 0.000 0.000 0.252 379 T C 0.441 175.139 174.700 -0.004 0.000 1.022 379 T CA -0.172 61.925 62.100 -0.004 0.000 0.980 379 T CB 0.249 69.112 68.868 -0.008 0.000 1.044 379 T HN 0.067 nan 8.240 nan 0.000 0.501 380 K N 1.646 122.046 120.400 0.000 0.000 3.209 380 K HA -0.152 4.168 4.320 0.000 0.000 0.289 380 K C -0.041 176.557 176.600 -0.004 0.000 1.191 380 K CA 0.644 56.933 56.287 0.002 0.000 0.851 380 K CB -2.444 30.058 32.500 0.003 0.000 1.242 380 K HN 0.760 nan 8.250 nan 0.000 0.480 381 S N 0.590 116.283 115.700 -0.012 0.000 2.586 381 S HA 0.493 4.963 4.470 0.000 0.000 0.274 381 S C -2.372 172.210 174.600 -0.031 0.000 1.281 381 S CA -1.427 56.758 58.200 -0.025 0.000 1.035 381 S CB 1.358 64.537 63.200 -0.036 0.000 0.962 381 S HN -0.098 nan 8.310 nan 0.000 0.512 382 P HA 0.251 nan 4.420 nan 0.000 0.266 382 P C 0.364 177.609 177.300 -0.093 0.000 1.586 382 P CA -0.479 62.595 63.100 -0.044 0.000 1.088 382 P CB 0.442 32.116 31.700 -0.044 0.000 1.584 383 L N 3.044 124.216 121.223 -0.085 0.000 1.976 383 L HA 0.028 4.368 4.340 0.000 0.000 0.209 383 L C 0.873 177.454 176.870 -0.481 0.000 1.071 383 L CA 2.088 56.779 54.840 -0.248 0.000 0.746 383 L CB -0.867 41.144 42.059 -0.080 0.000 0.890 383 L HN 0.211 nan 8.230 nan 0.000 0.432 384 F N -2.302 117.642 119.950 -0.010 0.000 2.613 384 F HA 0.539 5.066 4.527 0.000 0.000 0.310 384 F C -0.080 175.653 175.800 -0.112 0.000 1.085 384 F CA -0.714 57.266 58.000 -0.033 0.000 0.945 384 F CB 1.620 40.629 39.000 0.014 0.000 1.298 384 F HN -0.268 nan 8.300 nan 0.000 0.455 385 M N 1.668 121.284 119.600 0.026 0.000 2.393 385 M HA 0.816 5.296 4.480 0.000 0.000 0.299 385 M C -1.158 174.936 176.300 -0.344 0.000 1.103 385 M CA -0.197 54.975 55.300 -0.214 0.000 0.910 385 M CB 2.290 34.804 32.600 -0.143 0.000 1.659 385 M HN 0.779 nan 8.290 nan 0.000 0.445 386 G N 2.581 110.908 108.800 -0.787 0.000 2.694 386 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 386 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 386 G C -2.308 172.331 174.900 -0.435 0.000 1.386 386 G CA -0.665 44.076 45.100 -0.597 0.000 0.872 386 G HN 0.716 nan 8.290 nan 0.000 0.475 387 K N 0.213 120.519 120.400 -0.157 0.000 2.471 387 K HA 0.573 4.893 4.320 0.000 0.000 0.252 387 K C -1.501 175.026 176.600 -0.122 0.000 0.938 387 K CA -0.595 55.631 56.287 -0.101 0.000 0.796 387 K CB 2.428 34.880 32.500 -0.079 0.000 1.161 387 K HN 0.251 nan 8.250 nan 0.000 0.425 388 V N 5.656 125.375 119.914 -0.326 0.000 2.311 388 V HA 0.129 4.249 4.120 0.000 0.000 0.275 388 V C 0.646 176.569 176.094 -0.284 0.000 1.022 388 V CA -0.394 61.675 62.300 -0.384 0.000 0.830 388 V CB 1.177 32.521 31.823 -0.798 0.000 1.012 388 V HN 0.746 nan 8.190 nan 0.000 0.452 389 V N 3.303 123.140 119.914 -0.129 0.000 2.922 389 V HA 0.267 4.387 4.120 0.000 0.000 0.242 389 V C 0.657 176.733 176.094 -0.029 0.000 1.094 389 V CA 0.597 62.860 62.300 -0.061 0.000 1.106 389 V CB 0.076 31.878 31.823 -0.035 0.000 0.799 389 V HN 0.804 nan 8.190 nan 0.000 0.474 390 N N 0.141 118.823 118.700 -0.031 0.000 2.549 390 N HA 0.259 5.000 4.740 0.000 0.000 0.290 390 N C -2.326 173.177 175.510 -0.012 0.000 1.122 390 N CA -1.296 51.749 53.050 -0.008 0.000 0.885 390 N CB 2.440 40.925 38.487 -0.003 0.000 1.455 390 N HN -0.090 nan 8.380 nan 0.000 0.521 391 P HA -0.070 nan 4.420 nan 0.000 0.222 391 P C 0.936 178.235 177.300 -0.001 0.000 1.147 391 P CA 1.267 64.367 63.100 -0.000 0.000 0.790 391 P CB 0.164 31.878 31.700 0.024 0.000 0.780 392 T N -4.855 109.701 114.554 0.003 0.000 3.057 392 T HA 0.006 4.356 4.350 0.000 0.000 0.254 392 T C 1.035 175.735 174.700 -0.001 0.000 1.094 392 T CA -0.131 61.970 62.100 0.002 0.000 1.088 392 T CB -0.442 68.430 68.868 0.006 0.000 0.934 392 T HN 0.087 nan 8.240 nan 0.000 0.497 393 Q N 1.725 121.524 119.800 -0.002 0.000 2.286 393 Q HA 0.266 4.606 4.340 0.000 0.000 0.267 393 Q C -0.763 175.234 176.000 -0.006 0.000 1.028 393 Q CA 0.138 55.939 55.803 -0.004 0.000 0.901 393 Q CB 0.452 29.187 28.738 -0.005 0.000 1.183 393 Q HN 0.467 nan 8.270 nan 0.000 0.392 394 K N 0.000 120.397 120.400 -0.005 0.000 2.780 394 K HA 0.000 4.320 4.320 0.000 0.000 0.191 394 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 394 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543