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 1qmb_1_B DATA FIRST_RESID 353 DATA SEQUENCE LEAIPRSIPP EVKFNAPFVF LMIEQNTKSP LFMGKVVNPT QK 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 353 L HA 0.000 nan 4.340 nan 0.000 0.249 353 L C 0.000 176.870 176.870 -0.001 0.000 1.165 353 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 353 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 354 E N 2.257 122.457 120.200 -0.001 0.000 2.134 354 E HA 0.777 5.127 4.350 -0.000 0.000 0.278 354 E C -0.708 175.891 176.600 -0.001 0.000 0.959 354 E CA -0.666 55.734 56.400 -0.001 0.000 0.783 354 E CB 2.208 31.907 29.700 -0.001 0.000 1.095 354 E HN 0.626 nan 8.360 nan 0.000 0.399 355 A N 5.085 127.904 122.820 -0.001 0.000 2.305 355 A HA 0.650 4.970 4.320 -0.000 0.000 0.322 355 A C -0.094 177.489 177.584 -0.001 0.000 1.187 355 A CA -0.926 51.111 52.037 -0.001 0.000 0.825 355 A CB 0.330 19.329 19.000 -0.001 0.000 1.164 355 A HN 0.782 nan 8.150 nan 0.000 0.498 356 I N -0.038 120.531 120.570 -0.001 0.000 3.002 356 I HA 0.731 4.901 4.170 -0.000 0.000 0.310 356 I C -2.235 173.881 176.117 -0.001 0.000 1.087 356 I CA -2.401 58.899 61.300 -0.001 0.000 1.017 356 I CB 1.713 39.713 38.000 -0.001 0.000 1.226 356 I HN 0.476 nan 8.210 nan 0.000 0.443 357 P HA 0.206 nan 4.420 nan 0.000 0.268 357 P C -0.698 176.601 177.300 -0.001 0.000 1.208 357 P CA -0.259 62.840 63.100 -0.001 0.000 0.777 357 P CB 1.496 33.196 31.700 -0.001 0.000 0.875 358 R N 0.813 121.312 120.500 -0.001 0.000 1.832 358 R HA 0.271 4.610 4.340 -0.000 0.000 0.134 358 R C 0.941 177.240 176.300 -0.001 0.000 0.929 358 R CA 0.559 56.658 56.100 -0.001 0.000 1.715 358 R CB -0.142 30.158 30.300 -0.001 0.000 1.392 358 R HN 0.681 nan 8.270 nan 0.000 0.655 359 S N -1.404 114.295 115.700 -0.001 0.000 2.389 359 S HA 0.149 4.619 4.470 -0.000 0.000 0.261 359 S C 0.121 174.720 174.600 -0.002 0.000 0.992 359 S CA -0.218 57.981 58.200 -0.002 0.000 1.497 359 S CB -0.009 63.190 63.200 -0.001 0.000 1.217 359 S HN 0.607 nan 8.310 nan 0.000 0.633 360 I N 2.512 123.081 120.570 -0.002 0.000 7.450 360 I HA -0.137 4.033 4.170 -0.000 0.000 0.126 360 I C -2.444 173.671 176.117 -0.003 0.000 1.700 360 I CA -0.099 61.200 61.300 -0.002 0.000 2.278 360 I CB -1.335 36.663 38.000 -0.003 0.000 3.393 360 I HN 0.304 nan 8.210 nan 0.000 0.236 361 P HA 0.236 nan 4.420 nan 0.000 0.272 361 P C -1.972 175.326 177.300 -0.004 0.000 1.240 361 P CA -0.761 62.337 63.100 -0.003 0.000 0.791 361 P CB 0.105 31.805 31.700 -0.001 0.000 0.978 362 P HA 0.209 nan 4.420 nan 0.000 0.277 362 P C -0.858 176.436 177.300 -0.010 0.000 1.240 362 P CA -0.295 62.799 63.100 -0.010 0.000 0.798 362 P CB 1.019 32.711 31.700 -0.013 0.000 0.979 363 E N 0.582 120.774 120.200 -0.014 0.000 2.167 363 E HA 0.319 4.669 4.350 -0.000 0.000 0.284 363 E C -0.661 175.922 176.600 -0.028 0.000 1.016 363 E CA -0.784 55.608 56.400 -0.013 0.000 0.817 363 E CB 1.239 30.932 29.700 -0.011 0.000 1.080 363 E HN 0.158 nan 8.360 nan 0.000 0.397 364 V N 3.018 122.919 119.914 -0.021 0.000 2.293 364 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 364 V C 0.170 176.242 176.094 -0.038 0.000 1.021 364 V CA -0.622 61.642 62.300 -0.060 0.000 0.815 364 V CB 0.706 32.511 31.823 -0.030 0.000 1.025 364 V HN 0.637 nan 8.190 nan 0.000 0.448 365 K N 3.970 124.314 120.400 -0.094 0.000 2.339 365 K HA 0.679 4.999 4.320 -0.000 0.000 0.264 365 K C -0.724 175.819 176.600 -0.095 0.000 0.986 365 K CA -0.536 55.736 56.287 -0.025 0.000 0.866 365 K CB 0.791 33.289 32.500 -0.004 0.000 1.103 365 K HN 0.479 nan 8.250 nan 0.000 0.441 366 F N 3.182 123.080 119.950 -0.087 0.000 2.640 366 F HA 0.143 4.670 4.527 0.001 0.000 0.354 366 F C 1.005 176.854 175.800 0.081 0.000 1.213 366 F CA -0.738 57.202 58.000 -0.099 0.000 1.314 366 F CB 0.309 39.012 39.000 -0.495 0.000 1.679 366 F HN 0.709 nan 8.300 nan 0.000 0.622 367 N N 0.935 119.744 118.700 0.180 0.000 2.458 367 N HA 0.487 5.227 4.740 -0.000 0.000 0.274 367 N C -0.500 175.097 175.510 0.146 0.000 1.242 367 N CA -0.063 53.085 53.050 0.163 0.000 0.904 367 N CB 0.460 39.000 38.487 0.088 0.000 1.206 367 N HN 0.225 nan 8.380 nan 0.000 0.510 368 A N 0.109 123.058 122.820 0.215 0.000 2.606 368 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 368 A C -3.013 174.700 177.584 0.215 0.000 1.082 368 A CA -1.346 50.784 52.037 0.155 0.000 0.685 368 A CB 0.600 19.658 19.000 0.096 0.000 1.284 368 A HN 0.042 nan 8.150 nan 0.000 0.408 369 P HA 0.311 nan 4.420 nan 0.000 0.258 369 P C -0.933 176.455 177.300 0.148 0.000 1.172 369 P CA 0.919 64.035 63.100 0.027 0.000 0.762 369 P CB -0.360 31.347 31.700 0.011 0.000 0.764 370 F N 1.882 121.922 119.950 0.150 0.000 2.620 370 F HA 0.785 5.311 4.527 -0.000 0.000 0.320 370 F C -1.071 174.867 175.800 0.230 0.000 1.069 370 F CA -1.483 56.640 58.000 0.204 0.000 0.953 370 F CB 0.654 39.859 39.000 0.342 0.000 1.322 370 F HN -0.024 nan 8.300 nan 0.000 0.479 371 V N 1.574 121.812 119.914 0.539 0.000 2.994 371 V HA 0.797 4.917 4.120 -0.000 0.000 0.318 371 V C -0.807 175.648 176.094 0.602 0.000 1.085 371 V CA -0.755 61.789 62.300 0.406 0.000 0.998 371 V CB 1.744 33.692 31.823 0.209 0.000 1.063 371 V HN 0.980 nan 8.190 nan 0.000 0.447 372 F N 2.178 122.249 119.950 0.202 0.000 2.769 372 F HA 0.822 5.349 4.527 -0.000 0.000 0.313 372 F C -2.072 173.797 175.800 0.115 0.000 1.146 372 F CA -1.412 56.687 58.000 0.165 0.000 0.934 372 F CB 0.971 40.090 39.000 0.198 0.000 1.283 372 F HN 0.438 nan 8.300 nan 0.000 0.443 373 L N 0.461 121.715 121.223 0.052 0.000 2.469 373 L HA 0.797 5.137 4.340 -0.000 0.000 0.256 373 L C -1.367 175.592 176.870 0.148 0.000 1.006 373 L CA -1.807 53.012 54.840 -0.035 0.000 0.832 373 L CB 1.954 43.990 42.059 -0.039 0.000 1.421 373 L HN 0.877 nan 8.230 nan 0.000 0.410 374 M N 2.203 121.898 119.600 0.158 0.000 2.243 374 M HA 0.665 5.145 4.480 -0.000 0.000 0.324 374 M C -1.104 175.266 176.300 0.116 0.000 1.031 374 M CA -0.217 55.196 55.300 0.188 0.000 0.949 374 M CB 2.031 34.812 32.600 0.302 0.000 1.615 374 M HN 0.531 nan 8.290 nan 0.000 0.430 375 I N 1.730 122.352 120.570 0.087 0.000 2.530 375 I HA 0.333 4.503 4.170 -0.000 0.000 0.297 375 I C 0.043 176.188 176.117 0.046 0.000 1.011 375 I CA -0.809 60.521 61.300 0.050 0.000 1.107 375 I CB 1.913 39.936 38.000 0.038 0.000 1.285 375 I HN 0.566 nan 8.210 nan 0.000 0.436 376 E N 5.518 125.735 120.200 0.028 0.000 2.152 376 E HA 0.132 4.482 4.350 -0.000 0.000 0.285 376 E C 0.419 177.030 176.600 0.018 0.000 1.043 376 E CA -0.078 56.337 56.400 0.024 0.000 0.839 376 E CB 1.274 30.981 29.700 0.012 0.000 1.069 376 E HN 0.590 nan 8.360 nan 0.000 0.399 377 Q N 3.048 122.860 119.800 0.020 0.000 2.152 377 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 377 Q C 1.377 177.384 176.000 0.011 0.000 0.985 377 Q CA 1.411 57.224 55.803 0.016 0.000 0.863 377 Q CB 0.118 28.866 28.738 0.016 0.000 0.904 377 Q HN 0.554 nan 8.270 nan 0.000 0.422 378 N N -0.014 118.691 118.700 0.009 0.000 2.081 378 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 378 N C 2.024 177.536 175.510 0.003 0.000 1.053 378 N CA 2.027 55.080 53.050 0.005 0.000 0.846 378 N CB -0.287 38.203 38.487 0.005 0.000 1.032 378 N HN 0.343 nan 8.380 nan 0.000 0.431 379 T N -1.119 113.435 114.554 0.000 0.000 3.007 379 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 379 T C 1.263 175.960 174.700 -0.004 0.000 1.107 379 T CA 1.771 63.869 62.100 -0.004 0.000 1.118 379 T CB -0.396 68.466 68.868 -0.010 0.000 0.889 379 T HN 0.463 nan 8.240 nan 0.000 0.506 380 K N 0.291 120.692 120.400 0.001 0.000 3.088 380 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 380 K C 0.471 177.069 176.600 -0.003 0.000 1.111 380 K CA 1.129 57.417 56.287 0.003 0.000 0.803 380 K CB -2.974 29.529 32.500 0.003 0.000 1.226 380 K HN 1.331 nan 8.250 nan 0.000 0.485 381 S N -0.077 115.617 115.700 -0.011 0.000 2.616 381 S HA 0.745 5.215 4.470 -0.000 0.000 0.277 381 S C -2.099 172.484 174.600 -0.029 0.000 1.234 381 S CA -1.005 57.181 58.200 -0.024 0.000 1.028 381 S CB 1.970 65.149 63.200 -0.035 0.000 0.988 381 S HN 0.438 nan 8.310 nan 0.000 0.522 382 P HA 0.218 nan 4.420 nan 0.000 0.266 382 P C 0.298 177.530 177.300 -0.112 0.000 1.586 382 P CA -0.453 62.617 63.100 -0.050 0.000 1.088 382 P CB 0.577 32.247 31.700 -0.050 0.000 1.584 383 L N 3.346 124.503 121.223 -0.111 0.000 2.017 383 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 383 L C 1.025 177.513 176.870 -0.636 0.000 1.073 383 L CA 2.087 56.741 54.840 -0.311 0.000 0.745 383 L CB -0.934 41.057 42.059 -0.114 0.000 0.894 383 L HN 0.255 nan 8.230 nan 0.000 0.432 384 F N -2.550 117.388 119.950 -0.020 0.000 2.643 384 F HA 0.618 5.145 4.527 -0.000 0.000 0.314 384 F C -0.079 175.638 175.800 -0.139 0.000 1.096 384 F CA -0.846 57.124 58.000 -0.051 0.000 0.953 384 F CB 1.681 40.682 39.000 0.001 0.000 1.345 384 F HN -0.290 nan 8.300 nan 0.000 0.468 385 M N 0.853 120.429 119.600 -0.039 0.000 2.534 385 M HA 0.757 5.237 4.480 -0.000 0.000 0.280 385 M C -1.388 174.640 176.300 -0.453 0.000 1.217 385 M CA -0.106 55.006 55.300 -0.313 0.000 0.893 385 M CB 2.624 35.119 32.600 -0.175 0.000 1.730 385 M HN 0.835 nan 8.290 nan 0.000 0.483 386 G N 2.155 110.501 108.800 -0.756 0.000 2.430 386 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 386 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 386 G C -2.581 172.171 174.900 -0.247 0.000 1.330 386 G CA -0.769 44.054 45.100 -0.462 0.000 0.813 386 G HN 0.802 nan 8.290 nan 0.000 0.487 387 K N -0.229 120.169 120.400 -0.003 0.000 2.482 387 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 387 K C -1.364 175.221 176.600 -0.026 0.000 0.936 387 K CA -0.670 55.638 56.287 0.035 0.000 0.791 387 K CB 2.431 34.926 32.500 -0.008 0.000 1.213 387 K HN 0.361 nan 8.250 nan 0.000 0.428 388 V N 5.218 124.976 119.914 -0.260 0.000 2.318 388 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 388 V C 0.731 176.627 176.094 -0.330 0.000 1.030 388 V CA -0.514 61.551 62.300 -0.391 0.000 0.844 388 V CB 1.045 32.369 31.823 -0.831 0.000 1.015 388 V HN 0.732 nan 8.190 nan 0.000 0.460 389 V N 3.111 122.931 119.914 -0.156 0.000 2.949 389 V HA 0.223 4.343 4.120 -0.000 0.000 0.245 389 V C 0.699 176.754 176.094 -0.066 0.000 1.086 389 V CA 0.806 63.050 62.300 -0.093 0.000 1.097 389 V CB -0.050 31.743 31.823 -0.050 0.000 0.762 389 V HN 0.904 nan 8.190 nan 0.000 0.470 390 N N 0.103 118.765 118.700 -0.064 0.000 2.875 390 N HA 0.170 4.910 4.740 -0.000 0.000 0.253 390 N C -2.161 173.329 175.510 -0.034 0.000 1.296 390 N CA -1.017 52.013 53.050 -0.034 0.000 0.816 390 N CB 1.659 40.135 38.487 -0.019 0.000 1.504 390 N HN -0.091 nan 8.380 nan 0.000 0.582 391 P HA -0.144 nan 4.420 nan 0.000 0.222 391 P C 0.950 178.242 177.300 -0.013 0.000 1.142 391 P CA 1.358 64.445 63.100 -0.022 0.000 0.788 391 P CB 0.114 31.813 31.700 -0.002 0.000 0.767 392 T N -4.472 110.078 114.554 -0.008 0.000 3.054 392 T HA -0.036 4.314 4.350 -0.000 0.000 0.259 392 T C 1.120 175.816 174.700 -0.007 0.000 1.092 392 T CA -0.080 62.017 62.100 -0.005 0.000 1.121 392 T CB -0.613 68.254 68.868 -0.001 0.000 0.912 392 T HN 0.128 nan 8.240 nan 0.000 0.489 393 Q N 1.289 121.083 119.800 -0.009 0.000 2.300 393 Q HA 0.252 4.592 4.340 -0.000 0.000 0.280 393 Q C -0.539 175.457 176.000 -0.007 0.000 1.033 393 Q CA 0.081 55.879 55.803 -0.008 0.000 0.903 393 Q CB 0.510 29.241 28.738 -0.011 0.000 1.195 393 Q HN 0.163 nan 8.270 nan 0.000 0.386 394 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 56.285 56.287 -0.003 0.000 0.838 394 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543