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 1g2c_1_T DATA FIRST_RESID 480 DATA SEQUENCE PLVFPSDEFD ASISQVNEKI NQSLAFIRKS DELLHNVN 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 480 P HA 0.000 nan 4.420 nan 0.000 0.216 480 P C 0.000 177.312 177.300 0.019 0.000 1.155 480 P CA 0.000 63.108 63.100 0.014 0.000 0.800 480 P CB 0.000 31.708 31.700 0.014 0.000 0.726 481 L N 1.341 122.579 121.223 0.025 0.000 2.328 481 L HA 0.357 4.697 4.340 -0.000 0.000 0.280 481 L C -0.064 176.840 176.870 0.057 0.000 1.111 481 L CA -0.645 54.218 54.840 0.039 0.000 0.909 481 L CB 0.821 42.904 42.059 0.040 0.000 1.277 481 L HN 0.136 nan 8.230 nan 0.000 0.433 482 V N 3.406 123.351 119.914 0.052 0.000 2.509 482 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 482 V C -0.206 175.943 176.094 0.091 0.000 1.047 482 V CA -0.505 61.833 62.300 0.064 0.000 0.952 482 V CB 1.616 33.456 31.823 0.029 0.000 0.988 482 V HN 0.344 nan 8.190 nan 0.000 0.469 483 F N 6.832 126.773 119.950 -0.014 0.000 2.443 483 F HA 0.603 5.130 4.527 -0.000 0.000 0.335 483 F C -1.560 174.239 175.800 -0.001 0.000 1.104 483 F CA -2.416 55.572 58.000 -0.020 0.000 1.013 483 F CB 1.951 40.919 39.000 -0.052 0.000 1.136 483 F HN 0.400 nan 8.300 nan 0.000 0.470 484 P HA -0.001 nan 4.420 nan 0.000 0.235 484 P C 0.436 177.647 177.300 -0.148 0.000 1.720 484 P CA 0.358 63.231 63.100 -0.378 0.000 1.003 484 P CB 0.429 31.877 31.700 -0.420 0.000 1.968 485 S N 1.080 116.868 115.700 0.147 0.000 2.383 485 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 485 S C 1.460 176.197 174.600 0.229 0.000 1.026 485 S CA 1.157 59.550 58.200 0.321 0.000 0.981 485 S CB -0.320 63.053 63.200 0.288 0.000 0.818 485 S HN 0.228 nan 8.310 nan 0.000 0.472 486 D N 0.548 121.029 120.400 0.135 0.000 2.277 486 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 486 D C 1.973 178.331 176.300 0.096 0.000 0.962 486 D CA 0.583 54.645 54.000 0.103 0.000 0.865 486 D CB -0.150 40.688 40.800 0.062 0.000 0.939 486 D HN 0.544 nan 8.370 nan 0.000 0.510 487 E N 0.596 120.850 120.200 0.091 0.000 2.051 487 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 487 E C 1.996 178.648 176.600 0.087 0.000 0.979 487 E CA 0.329 56.763 56.400 0.056 0.000 0.803 487 E CB -0.362 29.350 29.700 0.020 0.000 0.761 487 E HN 0.188 nan 8.360 nan 0.000 0.451 488 F N 2.259 122.232 119.950 0.039 0.000 2.095 488 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 488 F C 1.957 177.801 175.800 0.072 0.000 1.104 488 F CA 2.176 60.227 58.000 0.085 0.000 1.232 488 F CB -0.070 39.057 39.000 0.212 0.000 0.987 488 F HN 0.043 nan 8.300 nan 0.000 0.475 489 D N 0.207 120.789 120.400 0.303 0.000 2.104 489 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 489 D C 2.348 178.690 176.300 0.069 0.000 0.994 489 D CA 1.514 55.625 54.000 0.184 0.000 0.830 489 D CB -0.769 40.120 40.800 0.149 0.000 0.959 489 D HN 0.365 nan 8.370 nan 0.000 0.452 490 A N 0.416 123.263 122.820 0.045 0.000 1.933 490 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 490 A C 2.454 180.020 177.584 -0.030 0.000 1.175 490 A CA 1.860 53.902 52.037 0.008 0.000 0.628 490 A CB -0.551 18.453 19.000 0.008 0.000 0.814 490 A HN 0.154 nan 8.150 nan 0.000 0.444 491 S N -0.260 115.396 115.700 -0.074 0.000 2.368 491 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 491 S C 1.816 176.333 174.600 -0.139 0.000 1.029 491 S CA 1.234 59.354 58.200 -0.133 0.000 0.988 491 S CB -0.312 62.747 63.200 -0.236 0.000 0.838 491 S HN 0.464 nan 8.310 nan 0.000 0.462 492 I N 1.466 121.948 120.570 -0.147 0.000 2.226 492 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 492 I C 2.596 178.694 176.117 -0.032 0.000 1.100 492 I CA 1.102 62.351 61.300 -0.085 0.000 1.374 492 I CB -1.564 36.437 38.000 0.002 0.000 1.057 492 I HN 0.286 nan 8.210 nan 0.000 0.413 493 S N 0.191 115.882 115.700 -0.015 0.000 2.383 493 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 493 S C 2.042 176.633 174.600 -0.016 0.000 1.030 493 S CA 1.919 60.115 58.200 -0.006 0.000 1.002 493 S CB -0.206 62.996 63.200 0.003 0.000 0.829 493 S HN 0.592 nan 8.310 nan 0.000 0.467 494 Q N 0.089 119.873 119.800 -0.028 0.000 2.119 494 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 494 Q C 1.965 177.950 176.000 -0.025 0.000 0.972 494 Q CA 1.653 57.440 55.803 -0.027 0.000 0.847 494 Q CB -0.128 28.590 28.738 -0.035 0.000 0.903 494 Q HN 0.498 nan 8.270 nan 0.000 0.433 495 V N 1.883 121.777 119.914 -0.033 0.000 2.295 495 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 495 V C 2.045 178.131 176.094 -0.013 0.000 1.049 495 V CA 1.920 64.204 62.300 -0.025 0.000 1.024 495 V CB -0.767 31.036 31.823 -0.033 0.000 0.648 495 V HN 0.461 nan 8.190 nan 0.000 0.447 496 N N 0.040 118.734 118.700 -0.011 0.000 2.104 496 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 496 N C 1.928 177.431 175.510 -0.011 0.000 1.024 496 N CA 1.659 54.706 53.050 -0.007 0.000 0.853 496 N CB -0.271 38.215 38.487 -0.003 0.000 1.008 496 N HN 0.635 nan 8.380 nan 0.000 0.424 497 E N 0.737 120.928 120.200 -0.014 0.000 2.085 497 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 497 E C 1.425 178.013 176.600 -0.019 0.000 0.994 497 E CA 0.973 57.361 56.400 -0.020 0.000 0.801 497 E CB 0.237 29.926 29.700 -0.019 0.000 0.743 497 E HN 0.093 nan 8.360 nan 0.000 0.453 498 K N 0.356 120.752 120.400 -0.008 0.000 2.097 498 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 498 K C 2.121 178.727 176.600 0.011 0.000 1.050 498 K CA 0.885 57.177 56.287 0.008 0.000 0.938 498 K CB -0.307 32.200 32.500 0.011 0.000 0.718 498 K HN 0.321 nan 8.250 nan 0.000 0.442 499 I N 1.234 121.805 120.570 0.003 0.000 2.252 499 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 499 I C 2.440 178.553 176.117 -0.006 0.000 1.102 499 I CA 0.973 62.276 61.300 0.006 0.000 1.385 499 I CB -0.395 37.607 38.000 0.003 0.000 1.064 499 I HN 0.297 nan 8.210 nan 0.000 0.414 500 N N 0.858 119.545 118.700 -0.022 0.000 2.043 500 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 500 N C 1.989 177.452 175.510 -0.078 0.000 1.037 500 N CA 1.598 54.622 53.050 -0.044 0.000 0.851 500 N CB -0.035 38.422 38.487 -0.050 0.000 1.027 500 N HN 0.393 nan 8.380 nan 0.000 0.422 501 Q N 0.236 119.978 119.800 -0.096 0.000 2.133 501 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 501 Q C 2.204 178.124 176.000 -0.133 0.000 0.991 501 Q CA 1.950 57.634 55.803 -0.197 0.000 0.867 501 Q CB -0.194 28.479 28.738 -0.107 0.000 0.911 501 Q HN 0.329 nan 8.270 nan 0.000 0.417 502 S N -0.023 115.697 115.700 0.034 0.000 2.359 502 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 502 S C 1.870 176.515 174.600 0.076 0.000 1.035 502 S CA 1.022 59.296 58.200 0.123 0.000 1.018 502 S CB -0.206 63.045 63.200 0.085 0.000 0.876 502 S HN 0.338 nan 8.310 nan 0.000 0.448 503 L N 1.085 122.315 121.223 0.012 0.000 2.017 503 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 503 L C 3.018 179.876 176.870 -0.020 0.000 1.073 503 L CA 1.277 56.118 54.840 0.001 0.000 0.745 503 L CB -0.825 41.226 42.059 -0.014 0.000 0.894 503 L HN 0.422 nan 8.230 nan 0.000 0.432 504 A N -0.016 122.749 122.820 -0.092 0.000 1.883 504 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 504 A C 2.140 179.666 177.584 -0.096 0.000 1.186 504 A CA 1.656 53.603 52.037 -0.150 0.000 0.624 504 A CB -1.010 17.818 19.000 -0.288 0.000 0.822 504 A HN 0.368 nan 8.150 nan 0.000 0.444 505 F N -0.469 119.471 119.950 -0.016 0.000 2.293 505 F HA -0.122 4.405 4.527 0.000 0.000 0.300 505 F C 2.069 177.854 175.800 -0.025 0.000 1.086 505 F CA 0.250 58.239 58.000 -0.019 0.000 1.375 505 F CB 0.004 38.995 39.000 -0.016 0.000 1.045 505 F HN 0.159 nan 8.300 nan 0.000 0.516 506 I N -0.012 120.648 120.570 0.151 0.000 2.406 506 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 506 I C 2.425 178.557 176.117 0.024 0.000 1.122 506 I CA 1.078 62.420 61.300 0.071 0.000 1.431 506 I CB -1.091 36.937 38.000 0.047 0.000 1.087 506 I HN 0.133 nan 8.210 nan 0.000 0.424 507 R N 1.718 122.227 120.500 0.015 0.000 2.083 507 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 507 R C 2.230 178.516 176.300 -0.023 0.000 1.137 507 R CA 1.710 57.801 56.100 -0.015 0.000 0.951 507 R CB -0.026 30.263 30.300 -0.018 0.000 0.851 507 R HN 0.231 nan 8.270 nan 0.000 0.434 508 K N -0.049 120.361 120.400 0.015 0.000 2.063 508 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 508 K C 2.276 178.875 176.600 -0.001 0.000 1.048 508 K CA 1.728 58.029 56.287 0.024 0.000 0.928 508 K CB -0.263 32.290 32.500 0.089 0.000 0.713 508 K HN 0.118 nan 8.250 nan 0.000 0.442 509 S N 1.150 116.855 115.700 0.009 0.000 2.356 509 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 509 S C 1.554 176.100 174.600 -0.090 0.000 1.032 509 S CA 1.579 59.765 58.200 -0.022 0.000 1.005 509 S CB -0.289 62.908 63.200 -0.006 0.000 0.867 509 S HN 0.195 nan 8.310 nan 0.000 0.449 510 D N 1.075 121.392 120.400 -0.138 0.000 2.117 510 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 510 D C 1.979 177.982 176.300 -0.496 0.000 0.987 510 D CA 1.272 55.074 54.000 -0.330 0.000 0.829 510 D CB -0.529 40.090 40.800 -0.303 0.000 0.961 510 D HN 0.730 nan 8.370 nan 0.000 0.460 511 E N 1.039 121.085 120.200 -0.257 0.000 2.033 511 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 511 E C 2.427 178.973 176.600 -0.089 0.000 1.011 511 E CA 0.897 57.209 56.400 -0.148 0.000 0.815 511 E CB -0.318 29.347 29.700 -0.057 0.000 0.755 511 E HN 0.213 nan 8.360 nan 0.000 0.451 512 L N 0.588 121.775 121.223 -0.061 0.000 2.013 512 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 512 L C 2.851 179.714 176.870 -0.012 0.000 1.073 512 L CA 1.206 56.032 54.840 -0.023 0.000 0.753 512 L CB -0.486 41.563 42.059 -0.016 0.000 0.890 512 L HN 0.287 nan 8.230 nan 0.000 0.432 513 L N -1.137 120.059 121.223 -0.044 0.000 2.042 513 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 513 L C 2.440 179.381 176.870 0.119 0.000 1.076 513 L CA 1.487 56.333 54.840 0.010 0.000 0.749 513 L CB -0.747 41.304 42.059 -0.014 0.000 0.893 513 L HN 0.386 nan 8.230 nan 0.000 0.432 514 H N -1.553 117.522 119.070 0.009 0.000 2.495 514 H HA -0.082 4.474 4.556 -0.000 0.000 0.287 514 H C 1.872 177.204 175.328 0.007 0.000 1.033 514 H CA 0.431 56.483 56.048 0.007 0.000 1.307 514 H CB 0.169 29.935 29.762 0.008 0.000 1.401 514 H HN 0.324 nan 8.280 nan 0.000 0.555 515 N N 1.312 120.085 118.700 0.122 0.000 2.457 515 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 515 N C 1.430 176.970 175.510 0.050 0.000 1.050 515 N CA 0.175 53.266 53.050 0.068 0.000 0.906 515 N CB 0.215 38.728 38.487 0.042 0.000 0.968 515 N HN 0.089 nan 8.380 nan 0.000 0.445 516 V N 1.515 121.461 119.914 0.054 0.000 2.284 516 V HA -0.207 3.913 4.120 -0.000 0.000 0.213 516 V C 1.346 177.458 176.094 0.030 0.000 0.958 516 V CA 1.222 63.544 62.300 0.038 0.000 1.018 516 V CB -0.619 31.229 31.823 0.041 0.000 0.661 516 V HN 0.380 nan 8.190 nan 0.000 0.482 517 N N 0.000 118.717 118.700 0.028 0.000 0.000 517 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 517 N CA 0.000 53.061 53.050 0.018 0.000 0.000 517 N CB 0.000 38.495 38.487 0.014 0.000 0.000 517 N HN 0.000 nan 8.380 nan 0.000 0.000