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 2xn3_1_B DATA FIRST_RESID 361 DATA SEQUENCE LHPIIQIDRS FMLLILERST RSILFLGKVV NPTEA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 361 L C 0.000 176.791 176.870 -0.131 0.000 1.165 361 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 361 L CB 0.000 41.951 42.059 -0.181 0.000 0.961 362 H N 1.895 120.961 119.070 -0.005 0.000 2.473 362 H HA 0.713 5.269 4.556 -0.000 0.000 0.327 362 H C -2.112 173.211 175.328 -0.007 0.000 1.105 362 H CA -2.345 53.699 56.048 -0.007 0.000 1.280 362 H CB 1.293 31.050 29.762 -0.008 0.000 1.450 362 H HN 0.444 nan 8.280 nan 0.000 0.492 363 P HA 0.162 nan 4.420 nan 0.000 0.268 363 P C -0.024 177.305 177.300 0.048 0.000 1.205 363 P CA -0.101 63.033 63.100 0.058 0.000 0.771 363 P CB 0.950 32.672 31.700 0.037 0.000 0.858 364 I N 3.085 123.672 120.570 0.028 0.000 2.331 364 I HA 0.288 4.457 4.170 -0.000 0.000 0.292 364 I C 0.499 176.617 176.117 0.002 0.000 0.998 364 I CA -0.523 60.786 61.300 0.016 0.000 1.267 364 I CB 0.675 38.682 38.000 0.011 0.000 1.386 364 I HN 0.156 nan 8.210 nan 0.000 0.476 365 I N 6.671 127.235 120.570 -0.010 0.000 2.362 365 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 365 I C -0.438 175.657 176.117 -0.037 0.000 0.994 365 I CA -0.480 60.805 61.300 -0.025 0.000 1.158 365 I CB 1.249 39.228 38.000 -0.035 0.000 1.315 365 I HN 0.523 nan 8.210 nan 0.000 0.451 366 Q N 6.575 126.353 119.800 -0.036 0.000 2.363 366 Q HA 0.430 4.770 4.340 -0.000 0.000 0.265 366 Q C -0.788 175.177 176.000 -0.058 0.000 1.032 366 Q CA -0.723 55.055 55.803 -0.041 0.000 0.746 366 Q CB 2.429 31.155 28.738 -0.019 0.000 1.237 366 Q HN 0.508 nan 8.270 nan 0.000 0.475 367 I N 3.994 124.500 120.570 -0.108 0.000 2.270 367 I HA 0.025 4.194 4.170 -0.000 0.000 0.300 367 I C 0.259 176.335 176.117 -0.070 0.000 1.186 367 I CA 0.265 61.462 61.300 -0.173 0.000 1.431 367 I CB -0.656 37.091 38.000 -0.422 0.000 1.485 367 I HN 0.634 nan 8.210 nan 0.000 0.650 368 D N 5.070 125.473 120.400 0.005 0.000 2.620 368 D HA 0.153 4.793 4.640 -0.000 0.000 0.260 368 D C 0.327 176.669 176.300 0.071 0.000 1.367 368 D CA -0.391 53.633 54.000 0.039 0.000 0.805 368 D CB 0.634 41.444 40.800 0.017 0.000 1.096 368 D HN 0.546 nan 8.370 nan 0.000 0.488 369 R N -2.098 118.471 120.500 0.115 0.000 2.762 369 R HA 0.610 4.949 4.340 -0.000 0.000 0.271 369 R C -0.922 175.501 176.300 0.204 0.000 1.038 369 R CA -0.904 55.268 56.100 0.121 0.000 0.906 369 R CB 0.059 30.404 30.300 0.074 0.000 1.259 369 R HN -0.182 nan 8.270 nan 0.000 0.457 370 S N 0.833 116.605 115.700 0.121 0.000 2.593 370 S HA 0.178 4.647 4.470 -0.000 0.000 0.300 370 S C -0.499 174.196 174.600 0.159 0.000 1.267 370 S CA 0.129 58.370 58.200 0.068 0.000 1.065 370 S CB -0.495 62.705 63.200 -0.001 0.000 0.807 370 S HN 0.367 nan 8.310 nan 0.000 0.499 371 F N 0.064 120.017 119.950 0.004 0.000 2.613 371 F HA 0.729 5.255 4.527 -0.001 0.000 0.314 371 F C -0.712 175.092 175.800 0.008 0.000 1.075 371 F CA -1.542 56.461 58.000 0.005 0.000 0.945 371 F CB 1.114 40.117 39.000 0.004 0.000 1.310 371 F HN 0.265 nan 8.300 nan 0.000 0.467 372 M N 2.886 122.580 119.600 0.156 0.000 2.314 372 M HA 0.524 5.004 4.480 -0.000 0.000 0.342 372 M C -1.413 175.027 176.300 0.233 0.000 1.171 372 M CA -0.911 54.438 55.300 0.082 0.000 1.098 372 M CB 1.839 34.477 32.600 0.063 0.000 1.559 372 M HN 0.691 nan 8.290 nan 0.000 0.459 373 L N 3.822 125.137 121.223 0.154 0.000 2.365 373 L HA 0.704 5.043 4.340 -0.000 0.000 0.273 373 L C -1.854 175.091 176.870 0.125 0.000 1.000 373 L CA -0.422 54.537 54.840 0.198 0.000 0.819 373 L CB 1.702 43.894 42.059 0.222 0.000 1.284 373 L HN 0.549 nan 8.230 nan 0.000 0.418 374 L N 5.753 127.047 121.223 0.117 0.000 2.386 374 L HA 0.601 4.940 4.340 -0.000 0.000 0.271 374 L C -0.793 176.145 176.870 0.114 0.000 0.993 374 L CA -0.153 54.749 54.840 0.104 0.000 0.819 374 L CB 1.993 44.096 42.059 0.074 0.000 1.294 374 L HN 0.443 nan 8.230 nan 0.000 0.414 375 I N 3.971 124.630 120.570 0.149 0.000 2.382 375 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 375 I C -0.924 175.266 176.117 0.122 0.000 1.002 375 I CA -0.355 61.040 61.300 0.158 0.000 1.135 375 I CB 1.256 39.413 38.000 0.262 0.000 1.288 375 I HN 0.340 nan 8.210 nan 0.000 0.448 376 L N 5.686 126.956 121.223 0.079 0.000 2.346 376 L HA 0.540 4.879 4.340 -0.000 0.000 0.276 376 L C -0.038 176.857 176.870 0.040 0.000 1.006 376 L CA -0.711 54.156 54.840 0.046 0.000 0.817 376 L CB 1.981 44.060 42.059 0.034 0.000 1.272 376 L HN 0.519 nan 8.230 nan 0.000 0.421 377 E N 2.552 122.766 120.200 0.024 0.000 2.197 377 E HA 0.247 4.597 4.350 -0.000 0.000 0.281 377 E C 0.249 176.856 176.600 0.012 0.000 0.995 377 E CA -0.286 56.125 56.400 0.019 0.000 0.808 377 E CB 1.684 31.391 29.700 0.012 0.000 1.093 377 E HN 0.544 nan 8.360 nan 0.000 0.394 378 R N 1.404 121.911 120.500 0.013 0.000 2.057 378 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 378 R C 2.301 178.604 176.300 0.005 0.000 1.136 378 R CA 1.748 57.854 56.100 0.009 0.000 0.952 378 R CB -0.183 30.122 30.300 0.009 0.000 0.848 378 R HN 0.603 nan 8.270 nan 0.000 0.430 379 S N 0.013 115.715 115.700 0.004 0.000 2.382 379 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 379 S C 1.984 176.584 174.600 -0.000 0.000 1.027 379 S CA 1.670 59.872 58.200 0.002 0.000 0.991 379 S CB -0.407 62.794 63.200 0.002 0.000 0.823 379 S HN 0.469 nan 8.310 nan 0.000 0.469 380 T N -1.827 112.726 114.554 -0.002 0.000 3.060 380 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 380 T C 0.550 175.247 174.700 -0.006 0.000 1.079 380 T CA -0.248 61.849 62.100 -0.005 0.000 1.013 380 T CB -0.561 68.301 68.868 -0.009 0.000 0.975 380 T HN 0.425 nan 8.240 nan 0.000 0.518 381 R N 1.023 121.522 120.500 -0.003 0.000 3.251 381 R HA -0.115 4.225 4.340 -0.000 0.000 0.249 381 R C -0.732 175.564 176.300 -0.007 0.000 0.949 381 R CA 0.352 56.451 56.100 -0.002 0.000 0.645 381 R CB -2.352 27.947 30.300 -0.001 0.000 1.065 381 R HN 0.392 nan 8.270 nan 0.000 0.452 382 S N 0.521 116.215 115.700 -0.011 0.000 2.554 382 S HA 0.464 4.933 4.470 -0.000 0.000 0.278 382 S C 0.681 175.267 174.600 -0.023 0.000 1.242 382 S CA -0.699 57.487 58.200 -0.024 0.000 1.051 382 S CB 1.157 64.335 63.200 -0.036 0.000 0.986 382 S HN 0.232 nan 8.310 nan 0.000 0.502 383 I N 4.189 124.738 120.570 -0.034 0.000 2.281 383 I HA 0.115 4.285 4.170 -0.000 0.000 0.293 383 I C 0.934 176.992 176.117 -0.099 0.000 1.085 383 I CA -0.124 61.156 61.300 -0.033 0.000 1.257 383 I CB 0.305 38.293 38.000 -0.020 0.000 1.430 383 I HN 0.626 nan 8.210 nan 0.000 0.489 384 L N 5.928 127.084 121.223 -0.111 0.000 2.072 384 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 384 L C -0.006 176.425 176.870 -0.733 0.000 1.079 384 L CA 1.459 56.095 54.840 -0.340 0.000 0.752 384 L CB -0.161 41.807 42.059 -0.152 0.000 0.906 384 L HN 0.381 nan 8.230 nan 0.000 0.436 385 F N -1.145 118.811 119.950 0.010 0.000 2.601 385 F HA 0.596 5.123 4.527 0.000 0.000 0.309 385 F C -0.643 175.164 175.800 0.012 0.000 1.089 385 F CA -0.875 57.131 58.000 0.010 0.000 0.940 385 F CB 2.102 41.109 39.000 0.012 0.000 1.273 385 F HN -0.368 nan 8.300 nan 0.000 0.450 386 L N 1.543 122.879 121.223 0.189 0.000 2.455 386 L HA 0.995 5.335 4.340 -0.000 0.000 0.264 386 L C -0.763 176.157 176.870 0.084 0.000 0.968 386 L CA -0.052 54.851 54.840 0.105 0.000 0.827 386 L CB 2.027 44.118 42.059 0.053 0.000 1.317 386 L HN 0.750 nan 8.230 nan 0.000 0.407 387 G N 2.728 111.558 108.800 0.050 0.000 2.550 387 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 387 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 387 G C -2.182 172.686 174.900 -0.053 0.000 1.402 387 G CA -0.794 44.306 45.100 0.000 0.000 0.784 387 G HN 0.671 nan 8.290 nan 0.000 0.482 388 K N 0.087 120.423 120.400 -0.108 0.000 2.471 388 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 388 K C -1.244 175.181 176.600 -0.292 0.000 0.938 388 K CA -0.624 55.547 56.287 -0.193 0.000 0.796 388 K CB 2.267 34.695 32.500 -0.118 0.000 1.161 388 K HN 0.288 nan 8.250 nan 0.000 0.425 389 V N 5.608 125.173 119.914 -0.582 0.000 2.334 389 V HA 0.095 4.215 4.120 -0.000 0.000 0.267 389 V C 0.859 176.707 176.094 -0.410 0.000 1.040 389 V CA -0.428 61.524 62.300 -0.580 0.000 0.866 389 V CB 0.997 32.248 31.823 -0.953 0.000 1.019 389 V HN 0.745 nan 8.190 nan 0.000 0.468 390 V N 3.345 123.135 119.914 -0.206 0.000 2.575 390 V HA 0.143 4.263 4.120 -0.000 0.000 0.242 390 V C 0.834 176.888 176.094 -0.066 0.000 1.045 390 V CA 0.990 63.224 62.300 -0.111 0.000 1.065 390 V CB -0.033 31.745 31.823 -0.074 0.000 0.717 390 V HN 0.872 nan 8.190 nan 0.000 0.467 391 N N 0.399 119.061 118.700 -0.063 0.000 2.577 391 N HA 0.272 5.012 4.740 -0.000 0.000 0.275 391 N C -2.266 173.229 175.510 -0.025 0.000 1.091 391 N CA -1.718 51.316 53.050 -0.027 0.000 0.843 391 N CB 2.021 40.496 38.487 -0.019 0.000 1.295 391 N HN -0.007 nan 8.380 nan 0.000 0.530 392 P HA 0.033 nan 4.420 nan 0.000 0.242 392 P C 0.638 177.945 177.300 0.012 0.000 1.197 392 P CA 0.791 63.900 63.100 0.014 0.000 0.765 392 P CB 0.093 31.836 31.700 0.070 0.000 0.936 393 T N -4.732 109.826 114.554 0.007 0.000 3.092 393 T HA 0.139 4.488 4.350 -0.000 0.000 0.258 393 T C 0.542 175.240 174.700 -0.002 0.000 1.031 393 T CA -0.399 61.704 62.100 0.004 0.000 0.925 393 T CB -0.193 68.679 68.868 0.007 0.000 1.036 393 T HN 0.022 nan 8.240 nan 0.000 0.544 394 E N 1.452 121.648 120.200 -0.008 0.000 2.415 394 E HA 0.416 4.765 4.350 -0.000 0.000 0.262 394 E C 0.618 177.212 176.600 -0.010 0.000 1.038 394 E CA 0.425 56.818 56.400 -0.011 0.000 0.921 394 E CB 0.411 30.100 29.700 -0.018 0.000 0.950 394 E HN 0.695 nan 8.360 nan 0.000 0.438 395 A N 0.000 122.815 122.820 -0.008 0.000 0.000 395 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 395 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 395 A CB 0.000 18.995 19.000 -0.009 0.000 0.000 395 A HN 0.000 nan 8.150 nan 0.000 0.000