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 2pnv_1_A DATA FIRST_RESID 488 DATA SEQUENCE NIMYDMISDL NERSEDFEKR IVTLETKLET LIGSIHALP 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 488 N HA 0.000 nan 4.740 nan 0.000 0.220 488 N C 0.000 175.569 175.510 0.099 0.000 1.280 488 N CA 0.000 53.105 53.050 0.092 0.000 0.885 488 N CB 0.000 38.548 38.487 0.103 0.000 1.341 489 I N 2.088 122.691 120.570 0.056 0.000 2.163 489 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 489 I C 2.182 178.316 176.117 0.028 0.000 1.085 489 I CA 1.268 62.588 61.300 0.032 0.000 1.347 489 I CB -0.661 37.350 38.000 0.019 0.000 1.044 489 I HN 0.669 nan 8.210 nan 0.000 0.408 490 M N -0.524 119.103 119.600 0.044 0.000 2.082 490 M HA -0.275 4.204 4.480 -0.002 0.000 0.258 490 M C 2.486 178.815 176.300 0.048 0.000 1.069 490 M CA 1.863 57.188 55.300 0.041 0.000 1.102 490 M CB -1.511 31.122 32.600 0.056 0.000 1.336 490 M HN 0.214 nan 8.290 nan 0.000 0.404 491 Y N 1.846 122.141 120.300 -0.008 0.000 2.181 491 Y HA -0.232 4.317 4.550 -0.001 0.000 0.288 491 Y C 1.943 177.836 175.900 -0.012 0.000 1.146 491 Y CA 1.577 59.671 58.100 -0.010 0.000 1.164 491 Y CB -0.496 37.959 38.460 -0.009 0.000 0.982 491 Y HN 0.285 nan 8.280 nan 0.000 0.515 492 D N -0.142 120.168 120.400 -0.150 0.000 2.133 492 D HA -0.251 4.388 4.640 -0.002 0.000 0.195 492 D C 2.292 178.461 176.300 -0.220 0.000 0.997 492 D CA 1.942 55.826 54.000 -0.193 0.000 0.840 492 D CB -0.393 40.368 40.800 -0.064 0.000 0.947 492 D HN 0.423 nan 8.370 nan 0.000 0.452 493 M N -0.045 119.468 119.600 -0.146 0.000 2.067 493 M HA -0.120 4.359 4.480 -0.002 0.000 0.260 493 M C 2.439 178.644 176.300 -0.158 0.000 1.069 493 M CA 1.122 56.351 55.300 -0.117 0.000 1.117 493 M CB -0.287 32.275 32.600 -0.063 0.000 1.334 493 M HN -0.020 nan 8.290 nan 0.000 0.407 494 I N 0.283 120.742 120.570 -0.186 0.000 2.208 494 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 494 I C 2.755 178.713 176.117 -0.266 0.000 1.097 494 I CA 1.820 63.011 61.300 -0.181 0.000 1.363 494 I CB -0.501 37.434 38.000 -0.110 0.000 1.051 494 I HN 0.410 nan 8.210 nan 0.000 0.413 495 S N 0.020 115.431 115.700 -0.482 0.000 2.382 495 S HA -0.259 4.210 4.470 -0.002 0.000 0.228 495 S C 1.717 176.176 174.600 -0.235 0.000 1.027 495 S CA 1.574 59.527 58.200 -0.411 0.000 0.991 495 S CB -0.485 62.373 63.200 -0.571 0.000 0.823 495 S HN 0.511 nan 8.310 nan 0.000 0.469 496 D N 1.708 121.983 120.400 -0.209 0.000 2.084 496 D HA -0.086 4.553 4.640 -0.002 0.000 0.194 496 D C 1.943 178.150 176.300 -0.155 0.000 0.990 496 D CA 1.589 55.499 54.000 -0.151 0.000 0.826 496 D CB -0.523 40.204 40.800 -0.122 0.000 0.971 496 D HN 0.456 nan 8.370 nan 0.000 0.453 497 L N 0.222 121.356 121.223 -0.148 0.000 2.081 497 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 497 L C 2.221 178.987 176.870 -0.172 0.000 1.080 497 L CA 1.193 55.944 54.840 -0.149 0.000 0.754 497 L CB -0.667 41.329 42.059 -0.104 0.000 0.893 497 L HN 0.198 nan 8.230 nan 0.000 0.433 498 N N -0.300 118.312 118.700 -0.145 0.000 2.188 498 N HA -0.203 4.536 4.740 -0.002 0.000 0.184 498 N C 1.782 177.206 175.510 -0.144 0.000 1.018 498 N CA 1.179 54.155 53.050 -0.123 0.000 0.858 498 N CB -0.124 38.311 38.487 -0.088 0.000 0.989 498 N HN 0.451 nan 8.380 nan 0.000 0.426 499 E N 0.764 120.875 120.200 -0.148 0.000 2.072 499 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 499 E C 2.023 178.496 176.600 -0.212 0.000 0.985 499 E CA 0.617 56.933 56.400 -0.140 0.000 0.801 499 E CB 0.186 29.817 29.700 -0.115 0.000 0.750 499 E HN 0.092 nan 8.360 nan 0.000 0.452 500 R N 0.291 120.622 120.500 -0.283 0.000 2.088 500 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 500 R C 2.448 178.247 176.300 -0.835 0.000 1.136 500 R CA 2.177 57.980 56.100 -0.495 0.000 0.926 500 R CB -0.475 29.560 30.300 -0.441 0.000 0.837 500 R HN 0.021 nan 8.270 nan 0.000 0.429 501 S N 0.677 116.006 115.700 -0.618 0.000 2.374 501 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 501 S C 1.720 176.175 174.600 -0.241 0.000 1.037 501 S CA 1.366 59.291 58.200 -0.459 0.000 1.024 501 S CB -0.344 62.745 63.200 -0.185 0.000 0.861 501 S HN 0.311 nan 8.310 nan 0.000 0.456 502 E N 1.163 121.256 120.200 -0.179 0.000 2.051 502 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 502 E C 1.890 178.466 176.600 -0.039 0.000 0.991 502 E CA 1.260 57.615 56.400 -0.076 0.000 0.799 502 E CB -0.617 29.043 29.700 -0.066 0.000 0.748 502 E HN 0.551 nan 8.360 nan 0.000 0.449 503 D N -0.297 120.050 120.400 -0.088 0.000 2.158 503 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 503 D C 1.985 178.395 176.300 0.182 0.000 0.995 503 D CA 1.172 55.178 54.000 0.010 0.000 0.846 503 D CB -0.364 40.418 40.800 -0.030 0.000 0.941 503 D HN 0.195 nan 8.370 nan 0.000 0.456 504 F N 0.262 120.208 119.950 -0.006 0.000 2.075 504 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 504 F C 2.620 178.418 175.800 -0.004 0.000 1.113 504 F CA 0.826 58.823 58.000 -0.005 0.000 1.218 504 F CB -0.273 38.723 39.000 -0.006 0.000 0.984 504 F HN 0.002 nan 8.300 nan 0.000 0.472 505 E N 0.611 120.934 120.200 0.206 0.000 2.086 505 E HA -0.257 4.092 4.350 -0.002 0.000 0.200 505 E C 1.909 178.555 176.600 0.077 0.000 1.012 505 E CA 1.726 58.191 56.400 0.108 0.000 0.812 505 E CB -0.056 29.685 29.700 0.067 0.000 0.743 505 E HN 0.273 nan 8.360 nan 0.000 0.453 506 K N 0.149 120.593 120.400 0.073 0.000 1.973 506 K HA -0.051 4.268 4.320 -0.002 0.000 0.210 506 K C 2.096 178.726 176.600 0.050 0.000 1.045 506 K CA 1.121 57.439 56.287 0.051 0.000 0.937 506 K CB -0.088 32.438 32.500 0.043 0.000 0.721 506 K HN -0.040 nan 8.250 nan 0.000 0.438 507 R N 0.441 120.982 120.500 0.069 0.000 2.133 507 R HA -0.170 4.169 4.340 -0.002 0.000 0.247 507 R C 2.098 178.411 176.300 0.023 0.000 1.151 507 R CA 1.395 57.523 56.100 0.047 0.000 0.971 507 R CB -0.526 29.812 30.300 0.064 0.000 0.866 507 R HN 0.205 nan 8.270 nan 0.000 0.447 508 I N 0.178 120.766 120.570 0.030 0.000 2.252 508 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 508 I C 2.465 178.587 176.117 0.010 0.000 1.102 508 I CA 1.127 62.432 61.300 0.009 0.000 1.385 508 I CB -1.124 36.887 38.000 0.018 0.000 1.064 508 I HN -0.052 nan 8.210 nan 0.000 0.414 509 V N 0.889 120.815 119.914 0.019 0.000 2.295 509 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 509 V C 2.595 178.695 176.094 0.009 0.000 1.049 509 V CA 2.357 64.665 62.300 0.015 0.000 1.024 509 V CB -1.374 30.460 31.823 0.018 0.000 0.648 509 V HN 0.409 nan 8.190 nan 0.000 0.447 510 T N 0.674 115.235 114.554 0.011 0.000 2.607 510 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 510 T C 1.929 176.629 174.700 -0.000 0.000 1.049 510 T CA 1.913 64.016 62.100 0.006 0.000 1.162 510 T CB -0.434 68.439 68.868 0.009 0.000 0.863 510 T HN 0.269 nan 8.240 nan 0.000 0.424 511 L N 0.675 121.896 121.223 -0.003 0.000 1.990 511 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 511 L C 2.821 179.685 176.870 -0.010 0.000 1.072 511 L CA 1.732 56.566 54.840 -0.010 0.000 0.755 511 L CB -0.658 41.391 42.059 -0.017 0.000 0.889 511 L HN 0.397 nan 8.230 nan 0.000 0.432 512 E N -0.757 119.439 120.200 -0.007 0.000 2.097 512 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 512 E C 2.034 178.631 176.600 -0.006 0.000 1.000 512 E CA 1.900 58.297 56.400 -0.006 0.000 0.804 512 E CB -0.200 29.499 29.700 -0.002 0.000 0.740 512 E HN 0.513 nan 8.360 nan 0.000 0.454 513 T N 1.252 115.805 114.554 -0.003 0.000 2.674 513 T HA -0.150 4.199 4.350 -0.002 0.000 0.265 513 T C 1.705 176.401 174.700 -0.007 0.000 1.039 513 T CA 1.307 63.405 62.100 -0.003 0.000 1.150 513 T CB -0.156 68.712 68.868 -0.000 0.000 0.864 513 T HN 0.117 nan 8.240 nan 0.000 0.427 514 K N 0.911 121.306 120.400 -0.009 0.000 2.020 514 K HA -0.101 4.218 4.320 -0.002 0.000 0.212 514 K C 2.245 178.834 176.600 -0.019 0.000 1.050 514 K CA 1.239 57.518 56.287 -0.012 0.000 0.929 514 K CB -0.648 31.845 32.500 -0.012 0.000 0.714 514 K HN 0.211 nan 8.250 nan 0.000 0.443 515 L N 1.715 122.926 121.223 -0.019 0.000 1.941 515 L HA -0.334 4.005 4.340 -0.002 0.000 0.224 515 L C 2.809 179.661 176.870 -0.031 0.000 1.081 515 L CA 2.089 56.913 54.840 -0.026 0.000 0.784 515 L CB -0.572 41.474 42.059 -0.022 0.000 0.894 515 L HN 0.364 nan 8.230 nan 0.000 0.436 516 E N -1.397 118.790 120.200 -0.021 0.000 2.114 516 E HA -0.283 4.065 4.350 -0.002 0.000 0.199 516 E C 1.731 178.317 176.600 -0.024 0.000 1.008 516 E CA 2.107 58.496 56.400 -0.019 0.000 0.810 516 E CB -0.810 28.887 29.700 -0.004 0.000 0.739 516 E HN 0.548 nan 8.360 nan 0.000 0.456 517 T N 1.838 116.380 114.554 -0.020 0.000 2.622 517 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 517 T C 1.818 176.499 174.700 -0.032 0.000 1.047 517 T CA 1.446 63.534 62.100 -0.019 0.000 1.159 517 T CB -0.440 68.421 68.868 -0.013 0.000 0.863 517 T HN 0.181 nan 8.240 nan 0.000 0.422 518 L N 1.165 122.364 121.223 -0.039 0.000 2.081 518 L HA -0.035 4.304 4.340 -0.002 0.000 0.212 518 L C 2.098 178.915 176.870 -0.087 0.000 1.080 518 L CA 1.544 56.353 54.840 -0.051 0.000 0.754 518 L CB -0.743 41.288 42.059 -0.047 0.000 0.893 518 L HN 0.321 nan 8.230 nan 0.000 0.433 519 I N -0.619 119.885 120.570 -0.111 0.000 2.315 519 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 519 I C 2.425 178.409 176.117 -0.222 0.000 1.117 519 I CA 1.152 62.321 61.300 -0.218 0.000 1.404 519 I CB -1.073 36.814 38.000 -0.189 0.000 1.071 519 I HN 0.443 nan 8.210 nan 0.000 0.419 520 G N -0.090 108.662 108.800 -0.081 0.000 2.403 520 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 520 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 520 G C 1.655 176.552 174.900 -0.006 0.000 1.154 520 G CA 0.502 45.597 45.100 -0.008 0.000 0.784 520 G HN 0.333 nan 8.290 nan 0.000 0.538 521 S N 0.099 115.782 115.700 -0.028 0.000 2.555 521 S HA 0.139 4.608 4.470 -0.002 0.000 0.230 521 S C 1.875 176.463 174.600 -0.021 0.000 0.978 521 S CA 0.318 58.508 58.200 -0.018 0.000 0.934 521 S CB -0.016 63.172 63.200 -0.021 0.000 0.766 521 S HN 0.402 nan 8.310 nan 0.000 0.533 522 I N -0.258 120.282 120.570 -0.050 0.000 2.962 522 I HA 0.049 4.218 4.170 -0.002 0.000 0.246 522 I C 2.047 178.184 176.117 0.032 0.000 1.091 522 I CA 0.288 61.562 61.300 -0.044 0.000 1.469 522 I CB -0.480 37.447 38.000 -0.122 0.000 1.324 522 I HN 0.222 nan 8.210 nan 0.000 0.461 523 H N 1.159 120.228 119.070 -0.001 0.000 2.287 523 H HA -0.231 4.324 4.556 -0.002 0.000 0.292 523 H C 2.219 177.546 175.328 -0.001 0.000 1.068 523 H CA 1.294 57.342 56.048 -0.001 0.000 1.192 523 H CB -0.246 29.515 29.762 -0.001 0.000 1.360 523 H HN 0.412 nan 8.280 nan 0.000 0.516 524 A N 1.494 124.405 122.820 0.152 0.000 2.631 524 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 524 A C 1.051 178.665 177.584 0.051 0.000 1.306 524 A CA 1.638 53.719 52.037 0.075 0.000 1.012 524 A CB -1.204 17.826 19.000 0.050 0.000 0.726 524 A HN 0.251 nan 8.150 nan 0.000 0.541 525 L N -0.679 120.565 121.223 0.036 0.000 2.358 525 L HA 0.414 4.753 4.340 -0.002 0.000 0.268 525 L C -1.869 175.016 176.870 0.025 0.000 1.032 525 L CA -2.226 52.630 54.840 0.025 0.000 0.805 525 L CB 0.433 42.502 42.059 0.017 0.000 1.253 525 L HN 0.230 nan 8.230 nan 0.000 0.452 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.110 63.100 0.017 0.000 0.800 526 P CB 0.000 31.707 31.700 0.011 0.000 0.726