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 1svf_1_D DATA FIRST_RESID 443 DATA SEQUENCE SIDPLDISQN LAAVNKSLSD ALQHLAQSDT YLSAI 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 443 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 443 S C 0.000 174.600 174.600 0.000 0.000 1.055 443 S CA 0.000 58.200 58.200 0.000 0.000 1.107 443 S CB 0.000 63.200 63.200 0.000 0.000 0.593 444 I N 2.531 123.101 120.570 0.000 0.000 2.382 444 I HA 0.341 4.512 4.170 0.000 0.000 0.286 444 I C -0.758 175.359 176.117 0.001 0.000 1.002 444 I CA -0.621 60.679 61.300 0.000 0.000 1.135 444 I CB 1.471 39.471 38.000 0.001 0.000 1.288 444 I HN 0.592 8.802 8.210 -0.000 0.000 0.448 445 D N 8.210 128.610 120.400 0.001 0.000 2.450 445 D HA 0.157 4.798 4.640 0.000 0.000 0.247 445 D C -1.986 174.314 176.300 0.001 0.000 1.162 445 D CA -0.542 53.459 54.000 0.001 0.000 0.879 445 D CB 0.429 41.229 40.800 0.001 0.000 1.163 445 D HN 0.234 8.604 8.370 -0.000 0.000 0.472 446 P HA 0.089 4.509 4.420 -0.000 0.000 0.269 446 P C -0.406 176.895 177.300 0.001 0.000 1.209 446 P CA -0.648 62.452 63.100 0.001 0.000 0.776 446 P CB 0.478 32.178 31.700 0.001 0.000 0.876 447 L N 2.560 123.783 121.223 0.001 0.000 2.349 447 L HA 0.445 4.785 4.340 0.000 0.000 0.275 447 L C -0.348 176.522 176.870 0.001 0.000 1.115 447 L CA 0.490 55.330 54.840 0.001 0.000 0.820 447 L CB 0.318 42.377 42.059 0.001 0.000 1.135 447 L HN 0.258 8.488 8.230 -0.000 0.000 0.445 448 D N 4.424 124.825 120.400 0.001 0.000 2.375 448 D HA 0.237 4.877 4.640 0.000 0.000 0.241 448 D C -0.330 175.971 176.300 0.001 0.000 1.361 448 D CA -0.235 53.766 54.000 0.001 0.000 0.995 448 D CB 0.867 41.668 40.800 0.001 0.000 1.312 448 D HN 0.490 8.860 8.370 -0.000 0.000 0.576 449 I N 1.216 121.787 120.570 0.002 0.000 3.877 449 I HA 0.198 4.368 4.170 0.000 0.000 0.332 449 I C 1.697 177.815 176.117 0.002 0.000 1.525 449 I CA -0.379 60.922 61.300 0.002 0.000 1.146 449 I CB -0.123 37.878 38.000 0.002 0.000 1.137 449 I HN 0.156 8.366 8.210 -0.000 0.000 0.424 450 S N 0.020 115.721 115.700 0.002 0.000 2.400 450 S HA -0.241 4.229 4.470 0.000 0.000 0.232 450 S C 1.784 176.385 174.600 0.002 0.000 1.025 450 S CA 1.233 59.434 58.200 0.002 0.000 0.993 450 S CB -0.602 62.599 63.200 0.001 0.000 0.808 450 S HN 0.680 8.990 8.310 -0.000 0.000 0.478 451 Q N 1.153 120.954 119.800 0.002 0.000 2.084 451 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 451 Q C 1.960 177.962 176.000 0.003 0.000 0.978 451 Q CA 1.478 57.283 55.803 0.002 0.000 0.844 451 Q CB -0.261 28.478 28.738 0.002 0.000 0.898 451 Q HN 0.629 8.899 8.270 -0.000 0.000 0.426 452 N N 0.430 119.132 118.700 0.003 0.000 2.142 452 N HA -0.106 4.634 4.740 0.000 0.000 0.186 452 N C 1.854 177.367 175.510 0.004 0.000 1.023 452 N CA 0.939 53.991 53.050 0.004 0.000 0.852 452 N CB -0.171 38.318 38.487 0.003 0.000 0.998 452 N HN 0.243 8.623 8.380 -0.000 0.000 0.424 453 L N 0.784 122.009 121.223 0.003 0.000 2.141 453 L HA -0.035 4.305 4.340 0.000 0.000 0.209 453 L C 2.431 179.303 176.870 0.003 0.000 1.094 453 L CA 0.688 55.530 54.840 0.003 0.000 0.763 453 L CB -0.481 41.580 42.059 0.003 0.000 0.908 453 L HN 0.102 8.332 8.230 -0.000 0.000 0.437 454 A N 0.315 123.137 122.820 0.003 0.000 1.902 454 A HA -0.157 4.163 4.320 0.000 0.000 0.217 454 A C 2.545 180.132 177.584 0.004 0.000 1.181 454 A CA 1.707 53.746 52.037 0.003 0.000 0.623 454 A CB -0.554 18.448 19.000 0.002 0.000 0.818 454 A HN 0.390 8.540 8.150 -0.000 0.000 0.443 455 A N -0.632 122.191 122.820 0.005 0.000 1.930 455 A HA 0.060 4.380 4.320 0.000 0.000 0.217 455 A C 2.215 179.804 177.584 0.008 0.000 1.175 455 A CA 1.609 53.650 52.037 0.007 0.000 0.627 455 A CB -0.833 18.172 19.000 0.007 0.000 0.815 455 A HN 0.348 8.498 8.150 -0.000 0.000 0.443 456 V N 1.150 121.069 119.914 0.007 0.000 2.261 456 V HA -0.277 3.843 4.120 0.000 0.000 0.246 456 V C 2.284 178.383 176.094 0.008 0.000 1.047 456 V CA 2.216 64.521 62.300 0.008 0.000 1.015 456 V CB -0.907 30.920 31.823 0.007 0.000 0.642 456 V HN 0.566 8.756 8.190 -0.000 0.000 0.446 457 N N 0.089 118.792 118.700 0.006 0.000 2.188 457 N HA -0.169 4.572 4.740 0.000 0.000 0.184 457 N C 1.834 177.347 175.510 0.004 0.000 1.018 457 N CA 1.398 54.451 53.050 0.004 0.000 0.858 457 N CB -0.329 38.159 38.487 0.002 0.000 0.989 457 N HN 0.554 8.934 8.380 -0.000 0.000 0.426 458 K N 0.866 121.269 120.400 0.004 0.000 2.026 458 K HA 0.006 4.326 4.320 0.000 0.000 0.208 458 K C 1.936 178.541 176.600 0.008 0.000 1.048 458 K CA 1.271 57.560 56.287 0.003 0.000 0.929 458 K CB 0.031 32.534 32.500 0.005 0.000 0.713 458 K HN -0.058 8.192 8.250 -0.000 0.000 0.439 459 S N 1.247 116.956 115.700 0.015 0.000 2.383 459 S HA -0.059 4.411 4.470 0.000 0.000 0.227 459 S C 1.851 176.467 174.600 0.028 0.000 1.026 459 S CA 1.061 59.276 58.200 0.026 0.000 0.981 459 S CB -0.179 63.037 63.200 0.026 0.000 0.818 459 S HN 0.266 8.576 8.310 -0.000 0.000 0.472 460 L N 0.825 122.060 121.223 0.019 0.000 2.056 460 L HA -0.069 4.271 4.340 0.000 0.000 0.207 460 L C 2.523 179.401 176.870 0.014 0.000 1.078 460 L CA 0.924 55.775 54.840 0.019 0.000 0.749 460 L CB -0.584 41.483 42.059 0.013 0.000 0.901 460 L HN 0.260 8.490 8.230 -0.000 0.000 0.433 461 S N -0.494 115.209 115.700 0.004 0.000 2.383 461 S HA -0.205 4.265 4.470 0.000 0.000 0.227 461 S C 1.569 176.155 174.600 -0.023 0.000 1.026 461 S CA 1.442 59.636 58.200 -0.009 0.000 0.981 461 S CB -0.208 62.983 63.200 -0.014 0.000 0.818 461 S HN 0.435 8.745 8.310 -0.000 0.000 0.472 462 D N 1.439 121.828 120.400 -0.017 0.000 2.144 462 D HA -0.000 4.640 4.640 0.000 0.000 0.199 462 D C 1.951 178.253 176.300 0.003 0.000 0.984 462 D CA 1.157 55.127 54.000 -0.050 0.000 0.834 462 D CB -0.259 40.545 40.800 0.006 0.000 0.955 462 D HN 0.307 8.677 8.370 -0.000 0.000 0.465 463 A N 0.177 123.042 122.820 0.075 0.000 1.877 463 A HA -0.109 4.211 4.320 0.000 0.000 0.216 463 A C 2.426 180.060 177.584 0.084 0.000 1.186 463 A CA 1.128 53.238 52.037 0.121 0.000 0.620 463 A CB -0.864 18.181 19.000 0.076 0.000 0.822 463 A HN 0.355 8.505 8.150 -0.000 0.000 0.443 464 L N -0.344 120.899 121.223 0.034 0.000 2.083 464 L HA -0.269 4.071 4.340 0.000 0.000 0.209 464 L C 2.943 179.816 176.870 0.005 0.000 1.083 464 L CA 1.768 56.620 54.840 0.020 0.000 0.752 464 L CB -0.626 41.436 42.059 0.005 0.000 0.899 464 L HN 0.718 8.948 8.230 -0.000 0.000 0.433 465 Q N -1.037 118.738 119.800 -0.042 0.000 2.172 465 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 465 Q C 1.812 177.780 176.000 -0.055 0.000 0.964 465 Q CA 1.662 57.416 55.803 -0.080 0.000 0.855 465 Q CB -0.632 28.018 28.738 -0.146 0.000 0.918 465 Q HN 0.480 8.750 8.270 -0.000 0.000 0.444 466 H N 0.052 119.135 119.070 0.021 0.000 2.389 466 H HA 0.054 4.611 4.556 0.000 0.000 0.299 466 H C 1.737 177.089 175.328 0.040 0.000 1.081 466 H CA 1.380 57.449 56.048 0.034 0.000 1.345 466 H CB 0.151 29.932 29.762 0.031 0.000 1.393 466 H HN 0.155 8.435 8.280 -0.000 0.000 0.520 467 L N -0.113 121.198 121.223 0.146 0.000 2.093 467 L HA -0.140 4.200 4.340 0.000 0.000 0.208 467 L C 2.741 179.651 176.870 0.067 0.000 1.085 467 L CA 0.710 55.606 54.840 0.093 0.000 0.755 467 L CB -0.396 41.701 42.059 0.063 0.000 0.904 467 L HN 0.352 8.582 8.230 -0.000 0.000 0.435 468 A N -0.396 122.450 122.820 0.044 0.000 1.930 468 A HA -0.234 4.086 4.320 0.000 0.000 0.217 468 A C 2.217 179.807 177.584 0.010 0.000 1.175 468 A CA 1.398 53.444 52.037 0.015 0.000 0.627 468 A CB -0.380 18.615 19.000 -0.008 0.000 0.815 468 A HN 0.449 8.599 8.150 -0.000 0.000 0.443 469 Q N -0.800 119.023 119.800 0.038 0.000 2.050 469 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 469 Q C 2.486 178.549 176.000 0.105 0.000 0.980 469 Q CA 1.660 57.483 55.803 0.032 0.000 0.840 469 Q CB -0.278 28.543 28.738 0.140 0.000 0.898 469 Q HN 0.667 8.937 8.270 -0.000 0.000 0.424 470 S N 0.773 116.580 115.700 0.179 0.000 2.353 470 S HA -0.200 4.270 4.470 0.000 0.000 0.222 470 S C 1.454 176.141 174.600 0.145 0.000 1.035 470 S CA 1.616 59.942 58.200 0.210 0.000 1.025 470 S CB -0.308 62.971 63.200 0.132 0.000 0.902 470 S HN 0.302 8.612 8.310 -0.000 0.000 0.440 471 D N 0.481 120.926 120.400 0.076 0.000 2.182 471 D HA -0.064 4.576 4.640 0.000 0.000 0.201 471 D C 1.974 178.287 176.300 0.021 0.000 0.986 471 D CA 1.534 55.560 54.000 0.044 0.000 0.847 471 D CB -0.729 40.085 40.800 0.023 0.000 0.942 471 D HN 0.467 8.837 8.370 -0.000 0.000 0.467 472 T N -0.043 114.495 114.554 -0.027 0.000 2.904 472 T HA -0.124 4.226 4.350 0.000 0.000 0.267 472 T C 1.723 176.357 174.700 -0.110 0.000 1.059 472 T CA 0.605 62.644 62.100 -0.103 0.000 1.137 472 T CB -0.281 68.470 68.868 -0.194 0.000 0.879 472 T HN 0.169 8.409 8.240 -0.000 0.000 0.467 473 Y N 1.317 121.625 120.300 0.012 0.000 2.242 473 Y HA 0.111 4.661 4.550 0.000 0.000 0.291 473 Y C 2.125 178.030 175.900 0.008 0.000 1.137 473 Y CA 0.325 58.432 58.100 0.010 0.000 1.181 473 Y CB -0.573 37.894 38.460 0.012 0.000 0.989 473 Y HN 0.156 8.436 8.280 -0.000 0.000 0.527 474 L N -0.723 120.591 121.223 0.152 0.000 2.093 474 L HA -0.181 4.160 4.340 0.000 0.000 0.208 474 L C 2.375 179.278 176.870 0.055 0.000 1.085 474 L CA 1.530 56.423 54.840 0.089 0.000 0.755 474 L CB -0.793 41.306 42.059 0.066 0.000 0.904 474 L HN 0.237 8.467 8.230 -0.000 0.000 0.435 475 S N -0.056 115.666 115.700 0.036 0.000 2.547 475 S HA -0.021 4.450 4.470 0.000 0.000 0.235 475 S C 1.812 176.423 174.600 0.018 0.000 0.980 475 S CA 0.605 58.815 58.200 0.017 0.000 0.941 475 S CB -0.169 63.030 63.200 -0.002 0.000 0.763 475 S HN 0.329 8.639 8.310 -0.000 0.000 0.532 476 A N 0.598 123.439 122.820 0.035 0.000 2.251 476 A HA 0.465 4.785 4.320 0.000 0.000 0.209 476 A C 0.884 178.493 177.584 0.040 0.000 1.187 476 A CA -0.164 51.896 52.037 0.038 0.000 0.823 476 A CB -0.330 18.709 19.000 0.065 0.000 0.846 476 A HN 0.579 8.729 8.150 -0.000 0.000 0.486 477 I N 0.000 120.594 120.570 0.040 0.000 0.000 477 I HA 0.000 4.170 4.170 0.000 0.000 0.000 477 I CA 0.000 61.319 61.300 0.032 0.000 0.000 477 I CB 0.000 38.020 38.000 0.033 0.000 0.000 477 I HN 0.000 8.210 8.210 -0.000 0.000 0.000