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 3onw_1_C DATA FIRST_RESID 497 DATA SEQUENCE IEGLVELLNR VQSSGAHDQR GLLRKEDLVL PEFLQ 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 497 I HA 0.000 nan 4.170 nan 0.000 0.288 497 I C 0.000 176.118 176.117 0.002 0.000 1.063 497 I CA 0.000 61.301 61.300 0.001 0.000 1.566 497 I CB 0.000 38.001 38.000 0.001 0.000 1.214 498 E N 4.265 124.466 120.200 0.002 0.000 2.204 498 E HA -0.071 4.279 4.350 0.000 0.000 0.194 498 E C 1.452 178.053 176.600 0.002 0.000 0.989 498 E CA 1.236 57.637 56.400 0.002 0.000 0.824 498 E CB -0.146 29.555 29.700 0.002 0.000 0.756 498 E HN 0.895 nan 8.360 nan 0.000 0.477 499 G N 2.070 110.872 108.800 0.002 0.000 2.442 499 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 499 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 499 G C 1.589 176.491 174.900 0.003 0.000 1.141 499 G CA 0.919 46.020 45.100 0.002 0.000 0.763 499 G HN 0.275 nan 8.290 nan 0.000 0.554 500 L N 0.706 121.930 121.223 0.002 0.000 2.093 500 L HA 0.063 4.404 4.340 0.000 0.000 0.208 500 L C 2.828 179.700 176.870 0.003 0.000 1.085 500 L CA 1.241 56.083 54.840 0.003 0.000 0.755 500 L CB -0.301 41.759 42.059 0.002 0.000 0.904 500 L HN 0.072 nan 8.230 nan 0.000 0.435 501 V N -0.217 119.699 119.914 0.003 0.000 2.358 501 V HA -0.199 3.921 4.120 0.000 0.000 0.246 501 V C 2.568 178.665 176.094 0.005 0.000 1.047 501 V CA 1.672 63.974 62.300 0.004 0.000 1.035 501 V CB -0.617 31.208 31.823 0.003 0.000 0.658 501 V HN 0.453 nan 8.190 nan 0.000 0.452 502 E N 0.214 120.416 120.200 0.004 0.000 2.023 502 E HA -0.239 4.111 4.350 0.000 0.000 0.196 502 E C 2.281 178.884 176.600 0.006 0.000 1.003 502 E CA 1.484 57.887 56.400 0.005 0.000 0.809 502 E CB -0.419 29.284 29.700 0.004 0.000 0.755 502 E HN 0.479 nan 8.360 nan 0.000 0.449 503 L N 0.687 121.913 121.223 0.005 0.000 1.990 503 L HA -0.240 4.100 4.340 0.000 0.000 0.213 503 L C 2.738 179.612 176.870 0.007 0.000 1.072 503 L CA 1.053 55.896 54.840 0.005 0.000 0.755 503 L CB -0.480 41.581 42.059 0.004 0.000 0.889 503 L HN 0.117 nan 8.230 nan 0.000 0.432 504 L N -0.501 120.726 121.223 0.007 0.000 1.989 504 L HA -0.271 4.069 4.340 0.000 0.000 0.211 504 L C 2.475 179.351 176.870 0.011 0.000 1.071 504 L CA 1.340 56.185 54.840 0.008 0.000 0.749 504 L CB -0.656 41.407 42.059 0.007 0.000 0.890 504 L HN 0.374 nan 8.230 nan 0.000 0.431 505 N N -0.235 118.472 118.700 0.010 0.000 2.120 505 N HA -0.216 4.524 4.740 0.000 0.000 0.188 505 N C 1.897 177.417 175.510 0.017 0.000 1.024 505 N CA 1.281 54.339 53.050 0.013 0.000 0.852 505 N CB -0.306 38.187 38.487 0.010 0.000 1.003 505 N HN 0.286 nan 8.380 nan 0.000 0.424 506 R N 0.757 121.266 120.500 0.015 0.000 2.070 506 R HA -0.026 4.314 4.340 0.000 0.000 0.233 506 R C 1.931 178.240 176.300 0.016 0.000 1.137 506 R CA 1.181 57.290 56.100 0.016 0.000 0.945 506 R CB -0.185 30.121 30.300 0.011 0.000 0.845 506 R HN -0.032 nan 8.270 nan 0.000 0.430 507 V N 1.015 120.937 119.914 0.012 0.000 2.548 507 V HA -0.150 3.971 4.120 0.000 0.000 0.249 507 V C 2.140 178.243 176.094 0.014 0.000 1.055 507 V CA 1.547 63.853 62.300 0.010 0.000 1.065 507 V CB -0.296 31.531 31.823 0.006 0.000 0.681 507 V HN 0.425 nan 8.190 nan 0.000 0.462 508 Q N 0.115 119.926 119.800 0.019 0.000 2.389 508 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 508 Q C 2.444 178.469 176.000 0.042 0.000 0.944 508 Q CA 1.410 57.227 55.803 0.024 0.000 0.908 508 Q CB -0.075 28.676 28.738 0.021 0.000 1.002 508 Q HN 0.782 nan 8.270 nan 0.000 0.493 509 S N 0.541 116.271 115.700 0.051 0.000 2.436 509 S HA -0.054 4.417 4.470 0.000 0.000 0.228 509 S C 1.313 175.979 174.600 0.111 0.000 1.014 509 S CA 0.285 58.541 58.200 0.094 0.000 0.950 509 S CB -0.221 63.030 63.200 0.085 0.000 0.784 509 S HN 0.300 nan 8.310 nan 0.000 0.504 510 S N 0.733 116.456 115.700 0.038 0.000 2.580 510 S HA 0.580 5.050 4.470 0.000 0.000 0.266 510 S C 0.950 175.497 174.600 -0.088 0.000 1.354 510 S CA -0.111 58.077 58.200 -0.022 0.000 1.008 510 S CB -0.006 63.183 63.200 -0.019 0.000 0.898 510 S HN 1.749 nan 8.310 nan 0.000 0.555 511 G N 0.205 108.908 108.800 -0.160 0.000 2.378 511 G HA2 0.392 4.352 3.960 0.000 0.000 0.198 511 G HA3 0.392 4.352 3.960 0.000 0.000 0.198 511 G C -0.312 174.386 174.900 -0.336 0.000 1.223 511 G CA -0.226 44.763 45.100 -0.185 0.000 1.088 511 G HN 1.908 nan 8.290 nan 0.000 0.530 512 A N 0.677 123.352 122.820 -0.242 0.000 2.582 512 A HA 0.742 5.062 4.320 0.000 0.000 0.336 512 A C 0.340 177.843 177.584 -0.136 0.000 1.445 512 A CA 0.174 52.098 52.037 -0.189 0.000 0.997 512 A CB -0.619 18.336 19.000 -0.076 0.000 1.148 512 A HN 0.805 nan 8.150 nan 0.000 0.514 513 H N 0.437 119.509 119.070 0.004 0.000 2.408 513 H HA 0.311 4.867 4.556 0.000 0.000 0.345 513 H C 0.267 175.599 175.328 0.005 0.000 1.547 513 H CA -0.211 55.840 56.048 0.004 0.000 1.447 513 H CB 0.502 30.267 29.762 0.004 0.000 1.686 513 H HN 0.665 nan 8.280 nan 0.000 0.625 514 D N -0.899 119.591 120.400 0.151 0.000 3.006 514 D HA -0.218 4.423 4.640 0.000 0.000 0.208 514 D C 0.222 176.554 176.300 0.053 0.000 1.116 514 D CA 1.437 55.483 54.000 0.077 0.000 0.998 514 D CB -0.761 40.077 40.800 0.063 0.000 1.124 514 D HN 0.658 nan 8.370 nan 0.000 0.413 515 Q N -0.464 119.369 119.800 0.056 0.000 2.141 515 Q HA 0.262 4.603 4.340 0.000 0.000 0.248 515 Q C 0.132 176.155 176.000 0.038 0.000 0.834 515 Q CA -0.051 55.773 55.803 0.036 0.000 1.096 515 Q CB 1.274 30.025 28.738 0.022 0.000 1.189 515 Q HN 0.093 nan 8.270 nan 0.000 0.471 516 R N -0.262 120.265 120.500 0.046 0.000 2.686 516 R HA 0.651 4.991 4.340 0.000 0.000 0.286 516 R C 0.080 176.397 176.300 0.027 0.000 0.969 516 R CA -0.127 55.996 56.100 0.039 0.000 0.898 516 R CB 1.888 32.220 30.300 0.054 0.000 1.183 516 R HN 0.278 nan 8.270 nan 0.000 0.456 517 G N 1.561 110.373 108.800 0.020 0.000 2.698 517 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 517 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 517 G C -0.426 174.481 174.900 0.012 0.000 1.352 517 G CA -0.801 44.307 45.100 0.014 0.000 0.879 517 G HN 0.431 nan 8.290 nan 0.000 0.567 518 L N -0.046 121.182 121.223 0.009 0.000 2.464 518 L HA 0.383 4.724 4.340 0.000 0.000 0.264 518 L C 1.448 178.323 176.870 0.009 0.000 1.199 518 L CA -0.712 54.133 54.840 0.008 0.000 0.818 518 L CB 0.298 42.361 42.059 0.005 0.000 1.102 518 L HN 0.515 nan 8.230 nan 0.000 0.473 519 L N 2.229 123.457 121.223 0.009 0.000 2.525 519 L HA 0.086 4.426 4.340 0.000 0.000 0.278 519 L C 0.271 177.146 176.870 0.008 0.000 1.218 519 L CA 0.568 55.414 54.840 0.009 0.000 0.878 519 L CB 0.104 42.167 42.059 0.008 0.000 1.127 519 L HN 0.598 nan 8.230 nan 0.000 0.492 520 R N 1.890 122.395 120.500 0.009 0.000 2.854 520 R HA 0.219 4.559 4.340 0.000 0.000 0.271 520 R C 0.801 177.105 176.300 0.007 0.000 0.994 520 R CA -0.894 55.210 56.100 0.007 0.000 0.945 520 R CB 1.774 32.079 30.300 0.007 0.000 1.194 520 R HN 0.533 nan 8.270 nan 0.000 0.476 521 K N 0.887 121.290 120.400 0.006 0.000 2.113 521 K HA -0.263 4.057 4.320 0.000 0.000 0.208 521 K C 1.166 177.770 176.600 0.007 0.000 1.047 521 K CA 1.898 58.188 56.287 0.005 0.000 0.928 521 K CB 0.066 32.568 32.500 0.003 0.000 0.716 521 K HN 0.610 nan 8.250 nan 0.000 0.446 522 E N 1.027 121.232 120.200 0.009 0.000 2.106 522 E HA -0.150 4.200 4.350 0.000 0.000 0.192 522 E C 1.179 177.788 176.600 0.016 0.000 0.984 522 E CA 1.192 57.600 56.400 0.012 0.000 0.806 522 E CB 0.107 29.815 29.700 0.012 0.000 0.750 522 E HN 0.324 nan 8.360 nan 0.000 0.458 523 D N -0.043 120.367 120.400 0.017 0.000 2.309 523 D HA -0.110 4.531 4.640 0.000 0.000 0.212 523 D C 1.064 177.375 176.300 0.018 0.000 0.968 523 D CA 0.796 54.808 54.000 0.020 0.000 0.882 523 D CB 0.145 40.957 40.800 0.020 0.000 0.918 523 D HN 0.278 nan 8.370 nan 0.000 0.503 524 L N 0.278 121.509 121.223 0.013 0.000 2.769 524 L HA 0.189 4.529 4.340 0.000 0.000 0.240 524 L C 0.425 177.299 176.870 0.007 0.000 1.163 524 L CA -0.313 54.532 54.840 0.009 0.000 0.962 524 L CB 0.981 43.043 42.059 0.006 0.000 1.258 524 L HN -0.178 nan 8.230 nan 0.000 0.513 525 V N 2.062 121.982 119.914 0.010 0.000 2.479 525 V HA 0.078 4.198 4.120 0.000 0.000 0.281 525 V C 0.362 176.461 176.094 0.008 0.000 1.031 525 V CA -0.575 61.730 62.300 0.008 0.000 1.038 525 V CB 1.020 32.850 31.823 0.012 0.000 0.981 525 V HN 0.158 nan 8.190 nan 0.000 0.478 526 L N 10.390 131.610 121.223 -0.005 0.000 2.578 526 L HA 0.294 4.635 4.340 0.000 0.000 0.279 526 L C -1.918 174.948 176.870 -0.006 0.000 1.227 526 L CA -0.209 54.618 54.840 -0.021 0.000 0.900 526 L CB 0.187 42.220 42.059 -0.043 0.000 1.144 526 L HN 0.580 nan 8.230 nan 0.000 0.496 527 P HA 0.064 nan 4.420 nan 0.000 0.271 527 P C 0.169 177.489 177.300 0.033 0.000 1.216 527 P CA -0.167 62.980 63.100 0.078 0.000 0.776 527 P CB 0.603 32.428 31.700 0.209 0.000 0.881 528 E N 1.660 121.925 120.200 0.110 0.000 2.160 528 E HA -0.206 4.144 4.350 0.000 0.000 0.195 528 E C 1.323 177.979 176.600 0.094 0.000 0.991 528 E CA 1.035 57.484 56.400 0.081 0.000 0.810 528 E CB -0.388 29.367 29.700 0.091 0.000 0.742 528 E HN 0.600 nan 8.360 nan 0.000 0.466 529 F N -0.678 119.273 119.950 0.001 0.000 2.604 529 F HA 0.071 4.598 4.527 0.000 0.000 0.298 529 F C 1.272 177.073 175.800 0.001 0.000 1.131 529 F CA 0.544 58.544 58.000 0.001 0.000 1.457 529 F CB -0.146 38.855 39.000 0.001 0.000 1.095 529 F HN -0.064 nan 8.300 nan 0.000 0.574 530 L N -0.073 120.755 121.223 -0.657 0.000 2.585 530 L HA 0.181 4.522 4.340 0.000 0.000 0.226 530 L C 1.031 177.753 176.870 -0.247 0.000 1.113 530 L CA -0.019 54.472 54.840 -0.582 0.000 0.876 530 L CB -0.325 41.351 42.059 -0.638 0.000 1.072 530 L HN 0.208 nan 8.230 nan 0.000 0.468 531 Q N 0.000 119.711 119.800 -0.149 0.000 0.000 531 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 531 Q CA 0.000 55.756 55.803 -0.078 0.000 0.000 531 Q CB 0.000 28.712 28.738 -0.043 0.000 0.000 531 Q HN 0.000 nan 8.270 nan 0.000 0.000