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 1ory_1_B DATA FIRST_RESID 2479 DATA SEQUENCE NVDFAKEMTE FTKYQIRMQS GVAMLAQANA LPQLVLQLLR 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 2479 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 2479 N C 0.000 175.606 175.510 0.160 0.000 1.280 2479 N CA 0.000 53.141 53.050 0.151 0.000 0.885 2479 N CB 0.000 38.544 38.487 0.094 0.000 1.341 2480 V N 2.755 122.725 119.914 0.093 0.000 2.490 2480 V HA -0.157 3.963 4.120 0.000 0.000 0.250 2480 V C 1.322 177.460 176.094 0.073 0.000 1.061 2480 V CA 2.290 64.630 62.300 0.066 0.000 1.064 2480 V CB -0.372 31.474 31.823 0.040 0.000 0.670 2480 V HN 0.271 8.461 8.190 -0.000 0.000 0.461 2481 D N -0.526 119.929 120.400 0.091 0.000 2.123 2481 D HA -0.193 4.447 4.640 0.000 0.000 0.196 2481 D C 1.900 178.303 176.300 0.172 0.000 0.992 2481 D CA 1.555 55.618 54.000 0.105 0.000 0.833 2481 D CB -0.305 40.552 40.800 0.095 0.000 0.954 2481 D HN 0.508 8.878 8.370 -0.000 0.000 0.455 2482 F N 1.951 121.912 119.950 0.018 0.000 2.026 2482 F HA -0.205 4.322 4.527 0.000 0.000 0.296 2482 F C 2.352 178.171 175.800 0.030 0.000 1.133 2482 F CA 1.427 59.442 58.000 0.024 0.000 1.188 2482 F CB -0.943 38.070 39.000 0.021 0.000 0.968 2482 F HN -0.049 8.251 8.300 -0.000 0.000 0.476 2483 A N -0.032 122.738 122.820 -0.085 0.000 1.915 2483 A HA -0.389 3.931 4.320 0.000 0.000 0.220 2483 A C 2.317 179.841 177.584 -0.101 0.000 1.198 2483 A CA 2.570 54.523 52.037 -0.140 0.000 0.647 2483 A CB -1.158 17.816 19.000 -0.042 0.000 0.825 2483 A HN 0.496 8.646 8.150 -0.000 0.000 0.456 2484 K N -0.576 119.808 120.400 -0.027 0.000 2.103 2484 K HA -0.202 4.118 4.320 0.000 0.000 0.207 2484 K C 1.981 178.573 176.600 -0.014 0.000 1.048 2484 K CA 1.887 58.166 56.287 -0.014 0.000 0.930 2484 K CB -0.154 32.355 32.500 0.016 0.000 0.716 2484 K HN 0.676 8.926 8.250 -0.000 0.000 0.444 2485 E N -0.195 120.000 120.200 -0.009 0.000 2.028 2485 E HA -0.114 4.236 4.350 0.000 0.000 0.190 2485 E C 2.019 178.620 176.600 0.002 0.000 0.984 2485 E CA 1.231 57.644 56.400 0.023 0.000 0.800 2485 E CB 0.010 29.763 29.700 0.088 0.000 0.758 2485 E HN 0.244 8.604 8.360 -0.000 0.000 0.448 2486 M N 0.295 119.818 119.600 -0.128 0.000 2.152 2486 M HA -0.291 4.189 4.480 0.000 0.000 0.251 2486 M C 2.243 178.534 176.300 -0.015 0.000 1.080 2486 M CA 1.742 56.985 55.300 -0.094 0.000 1.079 2486 M CB -1.018 31.418 32.600 -0.273 0.000 1.317 2486 M HN 0.166 8.456 8.290 -0.000 0.000 0.404 2487 T N -0.949 113.573 114.554 -0.054 0.000 2.942 2487 T HA -0.104 4.246 4.350 0.000 0.000 0.265 2487 T C 1.626 176.286 174.700 -0.065 0.000 1.062 2487 T CA 1.197 63.249 62.100 -0.080 0.000 1.139 2487 T CB -0.110 68.712 68.868 -0.077 0.000 0.883 2487 T HN 0.425 8.665 8.240 -0.000 0.000 0.468 2488 E N -0.046 120.156 120.200 0.003 0.000 2.204 2488 E HA -0.110 4.240 4.350 0.000 0.000 0.195 2488 E C 1.610 178.311 176.600 0.168 0.000 0.990 2488 E CA 0.797 57.221 56.400 0.040 0.000 0.821 2488 E CB -0.092 29.661 29.700 0.088 0.000 0.750 2488 E HN 0.473 8.833 8.360 -0.000 0.000 0.477 2489 F N 0.552 120.523 119.950 0.036 0.000 2.148 2489 F HA -0.005 4.522 4.527 0.000 0.000 0.285 2489 F C 2.118 177.950 175.800 0.054 0.000 1.092 2489 F CA 1.748 59.807 58.000 0.098 0.000 1.218 2489 F CB -0.971 38.056 39.000 0.045 0.000 1.059 2489 F HN -0.100 8.200 8.300 -0.000 0.000 0.490 2490 T N 2.363 116.637 114.554 -0.467 0.000 2.718 2490 T HA -0.321 4.029 4.350 0.000 0.000 0.266 2490 T C 1.963 176.475 174.700 -0.313 0.000 1.033 2490 T CA 2.154 63.952 62.100 -0.503 0.000 1.151 2490 T CB -0.700 67.973 68.868 -0.326 0.000 0.853 2490 T HN 0.470 8.710 8.240 -0.000 0.000 0.466 2491 K N 0.033 120.272 120.400 -0.268 0.000 2.362 2491 K HA -0.111 4.209 4.320 0.000 0.000 0.200 2491 K C 1.501 177.919 176.600 -0.302 0.000 1.046 2491 K CA 1.184 57.292 56.287 -0.298 0.000 0.952 2491 K CB -0.282 31.997 32.500 -0.369 0.000 0.753 2491 K HN 0.342 8.592 8.250 -0.000 0.000 0.466 2492 Y N 2.068 122.316 120.300 -0.086 0.000 2.301 2492 Y HA 0.052 4.602 4.550 0.000 0.000 0.295 2492 Y C 2.557 178.414 175.900 -0.072 0.000 1.119 2492 Y CA 0.541 58.621 58.100 -0.032 0.000 1.162 2492 Y CB -0.403 38.092 38.460 0.058 0.000 1.046 2492 Y HN 0.075 8.355 8.280 -0.000 0.000 0.538 2493 Q N 0.178 119.948 119.800 -0.050 0.000 2.082 2493 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 2493 Q C 2.212 178.170 176.000 -0.070 0.000 1.002 2493 Q CA 2.541 58.269 55.803 -0.125 0.000 0.868 2493 Q CB -0.625 27.914 28.738 -0.332 0.000 0.931 2493 Q HN 0.478 8.748 8.270 -0.000 0.000 0.414 2494 I N -0.078 120.434 120.570 -0.097 0.000 2.179 2494 I HA -0.268 3.902 4.170 0.000 0.000 0.242 2494 I C 2.623 178.723 176.117 -0.029 0.000 1.088 2494 I CA 1.057 62.315 61.300 -0.070 0.000 1.357 2494 I CB -0.238 37.707 38.000 -0.092 0.000 1.051 2494 I HN 0.127 8.337 8.210 -0.000 0.000 0.409 2495 R N 0.159 120.654 120.500 -0.009 0.000 2.127 2495 R HA -0.139 4.201 4.340 0.000 0.000 0.238 2495 R C 2.159 178.486 176.300 0.046 0.000 1.134 2495 R CA 1.557 57.675 56.100 0.030 0.000 0.975 2495 R CB 0.018 30.371 30.300 0.088 0.000 0.865 2495 R HN 0.341 8.611 8.270 -0.000 0.000 0.447 2496 M N -1.240 118.391 119.600 0.051 0.000 2.653 2496 M HA 0.052 4.532 4.480 0.000 0.000 0.259 2496 M C 0.200 176.516 176.300 0.026 0.000 1.244 2496 M CA 0.583 55.913 55.300 0.050 0.000 1.163 2496 M CB 1.047 33.691 32.600 0.072 0.000 1.309 2496 M HN -0.025 8.265 8.290 -0.000 0.000 0.509 2497 Q N -0.112 119.694 119.800 0.012 0.000 2.553 2497 Q HA 0.262 4.602 4.340 0.000 0.000 0.395 2497 Q C 0.725 176.720 176.000 -0.009 0.000 0.971 2497 Q CA -0.251 55.553 55.803 0.001 0.000 1.090 2497 Q CB 0.611 29.346 28.738 -0.005 0.000 1.328 2497 Q HN 0.241 8.511 8.270 -0.000 0.000 0.413 2498 S N 1.076 116.773 115.700 -0.005 0.000 2.401 2498 S HA -0.287 4.183 4.470 0.000 0.000 0.236 2498 S C 1.891 176.484 174.600 -0.012 0.000 1.058 2498 S CA 2.003 60.197 58.200 -0.010 0.000 1.151 2498 S CB -0.468 62.730 63.200 -0.004 0.000 1.049 2498 S HN 0.817 9.127 8.310 -0.000 0.000 0.432 2499 G N 0.818 109.613 108.800 -0.007 0.000 2.469 2499 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 2499 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 2499 G C 1.418 176.312 174.900 -0.010 0.000 1.150 2499 G CA 1.279 46.374 45.100 -0.007 0.000 0.763 2499 G HN 0.473 8.763 8.290 -0.000 0.000 0.561 2500 V N 1.278 121.185 119.914 -0.011 0.000 2.548 2500 V HA 0.011 4.131 4.120 0.000 0.000 0.249 2500 V C 3.225 179.306 176.094 -0.022 0.000 1.055 2500 V CA 1.536 63.828 62.300 -0.014 0.000 1.065 2500 V CB -0.658 31.157 31.823 -0.013 0.000 0.681 2500 V HN 0.483 8.673 8.190 -0.000 0.000 0.462 2501 A N 0.337 123.141 122.820 -0.028 0.000 1.865 2501 A HA -0.257 4.064 4.320 0.000 0.000 0.217 2501 A C 2.278 179.843 177.584 -0.031 0.000 1.191 2501 A CA 2.327 54.342 52.037 -0.037 0.000 0.623 2501 A CB -0.514 18.460 19.000 -0.042 0.000 0.826 2501 A HN 0.451 8.601 8.150 -0.000 0.000 0.444 2502 M N -0.769 118.816 119.600 -0.024 0.000 2.108 2502 M HA -0.152 4.328 4.480 0.000 0.000 0.261 2502 M C 2.150 178.440 176.300 -0.017 0.000 1.066 2502 M CA 1.431 56.720 55.300 -0.020 0.000 1.107 2502 M CB -0.714 31.876 32.600 -0.016 0.000 1.356 2502 M HN 0.387 8.677 8.290 -0.000 0.000 0.406 2503 L N -0.355 120.858 121.223 -0.016 0.000 2.141 2503 L HA -0.112 4.228 4.340 0.000 0.000 0.209 2503 L C 2.852 179.713 176.870 -0.016 0.000 1.094 2503 L CA 0.754 55.586 54.840 -0.013 0.000 0.763 2503 L CB -0.830 41.223 42.059 -0.011 0.000 0.908 2503 L HN 0.268 8.498 8.230 -0.000 0.000 0.437 2504 A N -0.237 122.571 122.820 -0.020 0.000 1.858 2504 A HA -0.268 4.052 4.320 0.000 0.000 0.216 2504 A C 2.211 179.781 177.584 -0.023 0.000 1.190 2504 A CA 2.287 54.310 52.037 -0.023 0.000 0.617 2504 A CB -0.342 18.638 19.000 -0.033 0.000 0.827 2504 A HN 0.412 8.562 8.150 -0.000 0.000 0.443 2505 Q N -1.689 118.096 119.800 -0.025 0.000 2.471 2505 Q HA 0.435 4.775 4.340 0.000 0.000 0.241 2505 Q C 1.038 177.026 176.000 -0.021 0.000 0.886 2505 Q CA 0.829 56.616 55.803 -0.026 0.000 0.953 2505 Q CB 0.059 28.778 28.738 -0.032 0.000 1.108 2505 Q HN 0.442 8.712 8.270 -0.000 0.000 0.575 2506 A N 1.539 124.348 122.820 -0.019 0.000 3.051 2506 A HA 0.216 4.536 4.320 0.000 0.000 0.257 2506 A C -0.335 177.242 177.584 -0.013 0.000 1.785 2506 A CA -0.149 51.879 52.037 -0.016 0.000 1.420 2506 A CB -0.840 18.150 19.000 -0.015 0.000 1.063 2506 A HN 0.365 8.515 8.150 -0.000 0.000 0.630 2507 N N 0.802 119.494 118.700 -0.013 0.000 2.416 2507 N HA 0.208 4.948 4.740 0.000 0.000 0.267 2507 N C 0.069 175.573 175.510 -0.010 0.000 1.294 2507 N CA 0.142 53.186 53.050 -0.010 0.000 0.891 2507 N CB 1.038 39.519 38.487 -0.010 0.000 1.238 2507 N HN 0.545 8.925 8.380 -0.000 0.000 0.508 2508 A N 0.809 123.623 122.820 -0.010 0.000 2.440 2508 A HA 0.268 4.588 4.320 0.000 0.000 0.251 2508 A C 0.147 177.726 177.584 -0.008 0.000 1.089 2508 A CA -0.197 51.834 52.037 -0.009 0.000 0.779 2508 A CB 0.327 19.321 19.000 -0.010 0.000 1.022 2508 A HN 0.226 8.376 8.150 -0.000 0.000 0.492 2509 L N 4.917 126.136 121.223 -0.007 0.000 2.313 2509 L HA 0.327 4.667 4.340 0.000 0.000 0.282 2509 L C -1.447 175.420 176.870 -0.006 0.000 1.092 2509 L CA -1.572 53.264 54.840 -0.006 0.000 0.831 2509 L CB 0.840 42.896 42.059 -0.005 0.000 1.159 2509 L HN 0.482 8.712 8.230 -0.000 0.000 0.442 2510 P HA -0.220 4.200 4.420 -0.000 0.000 0.216 2510 P C 1.113 178.410 177.300 -0.005 0.000 1.154 2510 P CA 1.397 64.494 63.100 -0.006 0.000 0.865 2510 P CB 0.242 31.939 31.700 -0.005 0.000 0.789 2511 Q N -1.138 118.660 119.800 -0.005 0.000 2.124 2511 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 2511 Q C 2.187 178.184 176.000 -0.004 0.000 0.977 2511 Q CA 0.868 56.669 55.803 -0.004 0.000 0.850 2511 Q CB -0.661 28.075 28.738 -0.004 0.000 0.901 2511 Q HN 0.288 8.558 8.270 -0.000 0.000 0.429 2512 L N 0.293 121.513 121.223 -0.005 0.000 2.083 2512 L HA -0.188 4.152 4.340 0.000 0.000 0.209 2512 L C 2.156 179.023 176.870 -0.006 0.000 1.083 2512 L CA 0.989 55.826 54.840 -0.005 0.000 0.752 2512 L CB -0.142 41.913 42.059 -0.006 0.000 0.899 2512 L HN 0.136 8.366 8.230 -0.000 0.000 0.433 2513 V N -0.460 119.450 119.914 -0.006 0.000 2.270 2513 V HA -0.301 3.819 4.120 0.000 0.000 0.245 2513 V C 2.445 178.535 176.094 -0.006 0.000 1.043 2513 V CA 1.184 63.480 62.300 -0.007 0.000 1.014 2513 V CB -0.503 31.316 31.823 -0.008 0.000 0.645 2513 V HN 0.296 8.486 8.190 -0.000 0.000 0.447 2514 L N 0.127 121.347 121.223 -0.006 0.000 2.034 2514 L HA -0.300 4.040 4.340 0.000 0.000 0.217 2514 L C 2.605 179.472 176.870 -0.005 0.000 1.077 2514 L CA 2.120 56.957 54.840 -0.005 0.000 0.769 2514 L CB -1.159 40.897 42.059 -0.004 0.000 0.890 2514 L HN 0.455 8.685 8.230 -0.000 0.000 0.435 2515 Q N -1.261 118.536 119.800 -0.005 0.000 2.050 2515 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 2515 Q C 2.183 178.181 176.000 -0.005 0.000 0.980 2515 Q CA 1.433 57.234 55.803 -0.004 0.000 0.840 2515 Q CB -0.276 28.459 28.738 -0.004 0.000 0.898 2515 Q HN 0.470 8.740 8.270 -0.000 0.000 0.424 2516 L N 0.250 121.470 121.223 -0.005 0.000 2.465 2516 L HA -0.083 4.257 4.340 0.000 0.000 0.224 2516 L C 1.654 178.520 176.870 -0.006 0.000 1.145 2516 L CA 0.488 55.325 54.840 -0.006 0.000 0.834 2516 L CB -0.040 42.015 42.059 -0.007 0.000 0.944 2516 L HN 0.226 8.456 8.230 -0.000 0.000 0.451 2517 L N -1.363 119.856 121.223 -0.006 0.000 2.607 2517 L HA 0.125 4.465 4.340 0.000 0.000 0.228 2517 L C 1.503 178.370 176.870 -0.005 0.000 1.123 2517 L CA -0.226 54.610 54.840 -0.006 0.000 0.890 2517 L CB -0.170 41.885 42.059 -0.006 0.000 1.103 2517 L HN 0.174 8.404 8.230 -0.000 0.000 0.468 2518 R N 0.000 120.497 120.500 -0.005 0.000 2.786 2518 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2518 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 2518 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 2518 R HN 0.000 8.270 8.270 -0.000 0.000 0.535