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_D DATA FIRST_RESID 496 DATA SEQUENCE DIEGLVELLN RVQSSGAHDQ RGLLRKEDLV LPEF 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 496 D HA 0.000 nan 4.640 nan 0.000 0.175 496 D C 0.000 176.299 176.300 -0.001 0.000 2.045 496 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 496 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 497 I N 0.415 120.984 120.570 -0.001 0.000 2.353 497 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 497 I C 1.855 177.971 176.117 -0.001 0.000 1.119 497 I CA 1.318 62.617 61.300 -0.001 0.000 1.417 497 I CB -0.834 37.165 38.000 -0.001 0.000 1.078 497 I HN 0.459 nan 8.210 nan 0.000 0.421 498 E N 1.454 121.654 120.200 -0.001 0.000 2.048 498 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 498 E C 2.360 178.959 176.600 -0.001 0.000 1.021 498 E CA 1.824 58.223 56.400 -0.001 0.000 0.825 498 E CB -0.888 28.812 29.700 -0.001 0.000 0.756 498 E HN 0.516 nan 8.360 nan 0.000 0.454 499 G N 0.389 109.188 108.800 -0.002 0.000 2.408 499 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 499 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 499 G C 1.533 176.432 174.900 -0.002 0.000 1.150 499 G CA 0.722 45.821 45.100 -0.002 0.000 0.776 499 G HN 0.195 nan 8.290 nan 0.000 0.542 500 L N 0.913 122.134 121.223 -0.002 0.000 2.042 500 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 500 L C 2.860 179.728 176.870 -0.003 0.000 1.076 500 L CA 1.485 56.324 54.840 -0.003 0.000 0.749 500 L CB -0.438 41.619 42.059 -0.003 0.000 0.893 500 L HN 0.080 nan 8.230 nan 0.000 0.432 501 V N -0.561 119.351 119.914 -0.003 0.000 2.427 501 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 501 V C 2.499 178.591 176.094 -0.004 0.000 1.051 501 V CA 2.010 64.308 62.300 -0.003 0.000 1.048 501 V CB -0.554 31.267 31.823 -0.002 0.000 0.666 501 V HN 0.500 nan 8.190 nan 0.000 0.456 502 E N -0.454 119.744 120.200 -0.003 0.000 2.076 502 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 502 E C 2.112 178.709 176.600 -0.005 0.000 0.979 502 E CA 0.906 57.304 56.400 -0.003 0.000 0.807 502 E CB -0.149 29.550 29.700 -0.002 0.000 0.761 502 E HN 0.380 nan 8.360 nan 0.000 0.454 503 L N 1.191 122.412 121.223 -0.005 0.000 1.990 503 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 503 L C 2.065 178.931 176.870 -0.007 0.000 1.072 503 L CA 1.646 56.483 54.840 -0.005 0.000 0.755 503 L CB -0.526 41.531 42.059 -0.005 0.000 0.889 503 L HN 0.153 nan 8.230 nan 0.000 0.432 504 L N -0.495 120.724 121.223 -0.007 0.000 2.013 504 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 504 L C 2.386 179.249 176.870 -0.011 0.000 1.073 504 L CA 1.609 56.444 54.840 -0.009 0.000 0.753 504 L CB -0.757 41.297 42.059 -0.007 0.000 0.890 504 L HN 0.401 nan 8.230 nan 0.000 0.432 505 N N -0.341 118.353 118.700 -0.010 0.000 2.084 505 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 505 N C 1.880 177.381 175.510 -0.015 0.000 1.030 505 N CA 1.192 54.236 53.050 -0.011 0.000 0.849 505 N CB -0.282 38.200 38.487 -0.007 0.000 1.012 505 N HN 0.235 nan 8.380 nan 0.000 0.423 506 R N 0.546 121.038 120.500 -0.012 0.000 2.070 506 R HA -0.032 4.308 4.340 -0.000 0.000 0.233 506 R C 1.983 178.272 176.300 -0.018 0.000 1.137 506 R CA 1.186 57.278 56.100 -0.013 0.000 0.945 506 R CB -0.299 29.995 30.300 -0.009 0.000 0.845 506 R HN -0.018 nan 8.270 nan 0.000 0.430 507 V N 0.468 120.372 119.914 -0.017 0.000 2.358 507 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 507 V C 2.235 178.313 176.094 -0.026 0.000 1.047 507 V CA 1.869 64.158 62.300 -0.018 0.000 1.035 507 V CB -0.448 31.367 31.823 -0.014 0.000 0.658 507 V HN 0.428 nan 8.190 nan 0.000 0.452 508 Q N 0.131 119.915 119.800 -0.027 0.000 2.369 508 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 508 Q C 2.019 177.987 176.000 -0.053 0.000 0.963 508 Q CA 1.301 57.084 55.803 -0.034 0.000 0.894 508 Q CB 0.067 28.789 28.738 -0.026 0.000 0.965 508 Q HN 0.801 nan 8.270 nan 0.000 0.475 509 S N -1.460 114.205 115.700 -0.058 0.000 2.540 509 S HA 0.103 4.573 4.470 -0.000 0.000 0.218 509 S C 0.829 175.362 174.600 -0.112 0.000 0.977 509 S CA -0.087 58.056 58.200 -0.095 0.000 0.918 509 S CB 0.259 63.415 63.200 -0.074 0.000 0.806 509 S HN 0.281 nan 8.310 nan 0.000 0.496 510 S N 1.173 116.830 115.700 -0.070 0.000 2.606 510 S HA 0.606 5.076 4.470 -0.000 0.000 0.257 510 S C 0.863 175.423 174.600 -0.067 0.000 1.327 510 S CA 0.097 58.264 58.200 -0.055 0.000 0.984 510 S CB -0.179 63.002 63.200 -0.031 0.000 0.941 510 S HN 1.810 nan 8.310 nan 0.000 0.576 511 G N -0.477 108.300 108.800 -0.039 0.000 2.663 511 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 511 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 511 G C -0.004 174.891 174.900 -0.008 0.000 1.288 511 G CA -0.262 44.823 45.100 -0.025 0.000 0.836 511 G HN 1.996 nan 8.290 nan 0.000 0.584 512 A N 0.870 123.701 122.820 0.018 0.000 2.600 512 A HA 0.432 4.752 4.320 -0.000 0.000 0.244 512 A C 0.580 178.241 177.584 0.128 0.000 1.016 512 A CA 1.888 53.959 52.037 0.057 0.000 0.778 512 A CB -0.241 18.788 19.000 0.047 0.000 0.920 512 A HN 1.384 nan 8.150 nan 0.000 0.513 513 H N 0.283 119.357 119.070 0.006 0.000 2.931 513 H HA 0.290 4.846 4.556 -0.000 0.000 0.331 513 H C -0.260 175.072 175.328 0.006 0.000 1.273 513 H CA -0.415 55.636 56.048 0.005 0.000 1.171 513 H CB 1.400 31.165 29.762 0.005 0.000 1.898 513 H HN 0.856 nan 8.280 nan 0.000 0.562 514 D N 0.832 121.094 120.400 -0.230 0.000 3.059 514 D HA -0.187 4.452 4.640 -0.000 0.000 0.220 514 D C -0.018 176.244 176.300 -0.063 0.000 1.169 514 D CA 0.989 54.883 54.000 -0.177 0.000 0.902 514 D CB -0.788 39.960 40.800 -0.086 0.000 1.116 514 D HN 0.622 nan 8.370 nan 0.000 0.417 515 Q N -0.611 119.189 119.800 -0.000 0.000 2.115 515 Q HA 0.255 4.595 4.340 -0.000 0.000 0.249 515 Q C 0.204 176.238 176.000 0.057 0.000 0.830 515 Q CA -0.102 55.723 55.803 0.036 0.000 1.104 515 Q CB 1.392 30.163 28.738 0.055 0.000 1.207 515 Q HN 0.100 nan 8.270 nan 0.000 0.464 516 R N -0.276 120.253 120.500 0.049 0.000 2.744 516 R HA 0.672 5.012 4.340 -0.000 0.000 0.279 516 R C 0.033 176.346 176.300 0.022 0.000 0.977 516 R CA -0.151 55.986 56.100 0.061 0.000 0.906 516 R CB 1.912 32.294 30.300 0.136 0.000 1.197 516 R HN 0.267 nan 8.270 nan 0.000 0.463 517 G N 1.346 110.160 108.800 0.024 0.000 2.750 517 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.228 517 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.228 517 G C -0.481 174.421 174.900 0.002 0.000 1.367 517 G CA -0.826 44.281 45.100 0.012 0.000 0.871 517 G HN 0.432 nan 8.290 nan 0.000 0.560 518 L N -0.320 120.903 121.223 -0.000 0.000 2.467 518 L HA 0.382 4.722 4.340 -0.000 0.000 0.270 518 L C 1.275 178.140 176.870 -0.010 0.000 1.205 518 L CA -0.872 53.966 54.840 -0.003 0.000 0.828 518 L CB 0.442 42.500 42.059 -0.002 0.000 1.101 518 L HN 0.626 nan 8.230 nan 0.000 0.479 519 L N 2.812 124.029 121.223 -0.009 0.000 2.514 519 L HA 0.089 4.429 4.340 -0.000 0.000 0.280 519 L C 0.145 177.006 176.870 -0.015 0.000 1.223 519 L CA 1.100 55.932 54.840 -0.013 0.000 0.864 519 L CB 0.044 42.097 42.059 -0.009 0.000 1.118 519 L HN 0.505 nan 8.230 nan 0.000 0.494 520 R N 2.416 122.903 120.500 -0.020 0.000 2.744 520 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 520 R C 0.800 177.089 176.300 -0.018 0.000 0.977 520 R CA -0.774 55.314 56.100 -0.021 0.000 0.906 520 R CB 1.604 31.886 30.300 -0.030 0.000 1.197 520 R HN 0.661 nan 8.270 nan 0.000 0.463 521 K N 0.828 121.220 120.400 -0.014 0.000 2.160 521 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 521 K C 0.730 177.323 176.600 -0.012 0.000 1.047 521 K CA 1.759 58.040 56.287 -0.010 0.000 0.930 521 K CB 0.070 32.565 32.500 -0.008 0.000 0.720 521 K HN 0.547 nan 8.250 nan 0.000 0.450 522 E N 1.140 121.329 120.200 -0.019 0.000 2.107 522 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 522 E C 1.619 178.205 176.600 -0.023 0.000 0.982 522 E CA 1.119 57.506 56.400 -0.021 0.000 0.809 522 E CB -0.023 29.659 29.700 -0.030 0.000 0.756 522 E HN 0.339 nan 8.360 nan 0.000 0.459 523 D N 0.623 121.006 120.400 -0.029 0.000 2.178 523 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 523 D C 1.490 177.783 176.300 -0.010 0.000 0.980 523 D CA 0.943 54.928 54.000 -0.026 0.000 0.842 523 D CB 0.061 40.844 40.800 -0.029 0.000 0.948 523 D HN 0.219 nan 8.370 nan 0.000 0.472 524 L N 0.744 121.963 121.223 -0.007 0.000 2.629 524 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 524 L C 0.227 177.101 176.870 0.006 0.000 1.151 524 L CA -0.253 54.587 54.840 0.000 0.000 0.924 524 L CB 0.443 42.501 42.059 -0.001 0.000 1.137 524 L HN -0.265 nan 8.230 nan 0.000 0.457 525 V N 1.904 121.821 119.914 0.006 0.000 2.450 525 V HA -0.069 4.051 4.120 -0.000 0.000 0.281 525 V C 0.574 176.682 176.094 0.022 0.000 1.019 525 V CA -0.035 62.271 62.300 0.010 0.000 1.062 525 V CB 0.853 32.679 31.823 0.005 0.000 0.979 525 V HN 0.205 nan 8.190 nan 0.000 0.477 526 L N 8.853 130.093 121.223 0.028 0.000 2.453 526 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 526 L C -1.394 175.512 176.870 0.059 0.000 1.182 526 L CA -0.859 54.010 54.840 0.047 0.000 0.858 526 L CB 0.900 42.986 42.059 0.045 0.000 1.120 526 L HN 0.554 nan 8.230 nan 0.000 0.474 527 P HA 0.080 nan 4.420 nan 0.000 0.282 527 P C -1.095 176.232 177.300 0.045 0.000 1.286 527 P CA -0.413 62.750 63.100 0.104 0.000 0.777 527 P CB 0.351 32.203 31.700 0.253 0.000 1.184 528 E N -0.019 120.114 120.200 -0.112 0.000 1.972 528 E HA 0.238 4.588 4.350 -0.000 0.000 0.292 528 E C -0.765 175.544 176.600 -0.485 0.000 1.193 528 E CA 0.217 56.477 56.400 -0.234 0.000 1.228 528 E CB -0.517 29.030 29.700 -0.255 0.000 1.167 528 E HN 0.272 nan 8.360 nan 0.000 0.479 529 F N 0.000 119.949 119.950 -0.001 0.000 2.286 529 F HA 0.000 4.527 4.527 0.000 0.000 0.279 529 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 529 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574