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 2om2_1_B DATA FIRST_RESID 496 DATA SEQUENCE DIEGLVELLN RVQSSGAHDQ RGLLRKEDLV LPEFLQ 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 0.000 176.301 176.300 0.001 0.000 2.045 496 D CA 0.000 54.001 54.000 0.001 0.000 0.868 496 D CB 0.000 40.801 40.800 0.001 0.000 0.688 497 I N 0.171 120.741 120.570 0.001 0.000 4.054 497 I HA -0.420 3.750 4.170 -0.001 0.000 0.121 497 I C 1.800 177.918 176.117 0.002 0.000 0.419 497 I CA 2.057 63.358 61.300 0.001 0.000 1.233 497 I CB -0.701 37.300 38.000 0.001 0.000 1.090 497 I HN 0.046 nan 8.210 nan 0.000 0.191 498 E N 1.544 121.745 120.200 0.002 0.000 2.230 498 E HA 0.012 4.361 4.350 -0.001 0.000 0.192 498 E C 1.911 178.512 176.600 0.002 0.000 0.987 498 E CA 1.709 58.110 56.400 0.002 0.000 0.841 498 E CB -0.212 29.489 29.700 0.002 0.000 0.783 498 E HN 0.569 nan 8.360 nan 0.000 0.481 499 G N 0.551 109.352 108.800 0.002 0.000 2.408 499 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 499 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 499 G C 1.442 176.343 174.900 0.002 0.000 1.156 499 G CA 0.684 45.786 45.100 0.002 0.000 0.793 499 G HN 0.345 nan 8.290 nan 0.000 0.535 500 L N 1.027 122.252 121.223 0.002 0.000 2.056 500 L HA 0.040 4.379 4.340 -0.001 0.000 0.207 500 L C 2.819 179.691 176.870 0.003 0.000 1.078 500 L CA 1.414 56.255 54.840 0.002 0.000 0.749 500 L CB -0.588 41.472 42.059 0.002 0.000 0.901 500 L HN 0.055 nan 8.230 nan 0.000 0.433 501 V N -0.056 119.859 119.914 0.003 0.000 2.332 501 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 501 V C 2.682 178.778 176.094 0.004 0.000 1.055 501 V CA 1.960 64.262 62.300 0.003 0.000 1.038 501 V CB -0.637 31.188 31.823 0.003 0.000 0.651 501 V HN 0.569 nan 8.190 nan 0.000 0.450 502 E N 0.072 120.275 120.200 0.004 0.000 2.051 502 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 502 E C 1.954 178.557 176.600 0.005 0.000 0.991 502 E CA 1.344 57.746 56.400 0.004 0.000 0.799 502 E CB -0.422 29.281 29.700 0.004 0.000 0.748 502 E HN 0.400 nan 8.360 nan 0.000 0.449 503 L N 0.163 121.389 121.223 0.005 0.000 2.083 503 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 503 L C 2.088 178.962 176.870 0.006 0.000 1.083 503 L CA 1.579 56.422 54.840 0.005 0.000 0.752 503 L CB -0.481 41.580 42.059 0.004 0.000 0.899 503 L HN 0.272 nan 8.230 nan 0.000 0.433 504 L N -0.602 120.624 121.223 0.005 0.000 2.017 504 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 504 L C 2.337 179.212 176.870 0.008 0.000 1.073 504 L CA 1.297 56.141 54.840 0.006 0.000 0.745 504 L CB -0.739 41.322 42.059 0.005 0.000 0.894 504 L HN 0.368 nan 8.230 nan 0.000 0.432 505 N N -0.155 118.550 118.700 0.008 0.000 2.166 505 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 505 N C 1.877 177.395 175.510 0.014 0.000 1.019 505 N CA 1.085 54.141 53.050 0.011 0.000 0.856 505 N CB -0.327 38.166 38.487 0.009 0.000 0.993 505 N HN 0.317 nan 8.380 nan 0.000 0.426 506 R N 1.005 121.513 120.500 0.013 0.000 2.066 506 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 506 R C 1.878 178.188 176.300 0.017 0.000 1.131 506 R CA 1.071 57.180 56.100 0.016 0.000 0.955 506 R CB -0.126 30.181 30.300 0.012 0.000 0.851 506 R HN -0.024 nan 8.270 nan 0.000 0.432 507 V N 1.318 121.239 119.914 0.012 0.000 2.323 507 V HA -0.180 3.939 4.120 -0.001 0.000 0.244 507 V C 2.218 178.317 176.094 0.009 0.000 1.041 507 V CA 1.618 63.923 62.300 0.009 0.000 1.025 507 V CB -0.398 31.428 31.823 0.005 0.000 0.656 507 V HN 0.419 nan 8.190 nan 0.000 0.451 508 Q N 0.382 120.188 119.800 0.010 0.000 2.436 508 Q HA -0.087 4.252 4.340 -0.001 0.000 0.209 508 Q C 2.176 178.186 176.000 0.016 0.000 0.965 508 Q CA 1.504 57.313 55.803 0.009 0.000 0.910 508 Q CB -0.129 28.614 28.738 0.008 0.000 0.980 508 Q HN 0.789 nan 8.270 nan 0.000 0.491 509 S N -0.640 115.075 115.700 0.026 0.000 2.524 509 S HA 0.043 4.512 4.470 -0.001 0.000 0.215 509 S C 1.076 175.717 174.600 0.068 0.000 0.986 509 S CA -0.167 58.061 58.200 0.046 0.000 0.911 509 S CB 0.149 63.378 63.200 0.049 0.000 0.805 509 S HN 0.246 nan 8.310 nan 0.000 0.501 510 S N 0.764 116.488 115.700 0.040 0.000 2.608 510 S HA 0.698 5.167 4.470 -0.001 0.000 0.261 510 S C 0.730 175.297 174.600 -0.055 0.000 1.314 510 S CA 0.047 58.263 58.200 0.027 0.000 0.992 510 S CB 0.309 63.517 63.200 0.013 0.000 0.935 510 S HN 1.703 nan 8.310 nan 0.000 0.564 511 G N -0.567 108.138 108.800 -0.158 0.000 2.371 511 G HA2 0.480 4.439 3.960 -0.001 0.000 0.663 511 G HA3 0.480 4.439 3.960 -0.001 0.000 0.663 511 G C -0.234 174.358 174.900 -0.513 0.000 1.311 511 G CA -0.417 44.540 45.100 -0.238 0.000 0.985 511 G HN 1.744 nan 8.290 nan 0.000 0.566 512 A N 0.716 123.345 122.820 -0.319 0.000 2.584 512 A HA 0.499 4.818 4.320 -0.001 0.000 0.239 512 A C 0.440 177.814 177.584 -0.350 0.000 1.043 512 A CA 0.712 52.577 52.037 -0.287 0.000 0.756 512 A CB -0.244 18.682 19.000 -0.123 0.000 0.963 512 A HN 0.957 nan 8.150 nan 0.000 0.511 513 H N 0.830 119.902 119.070 0.003 0.000 2.616 513 H HA 0.283 4.839 4.556 -0.001 0.000 0.353 513 H C -0.004 175.328 175.328 0.006 0.000 1.170 513 H CA -0.252 55.798 56.048 0.004 0.000 1.212 513 H CB 1.284 31.048 29.762 0.004 0.000 1.653 513 H HN 0.855 nan 8.280 nan 0.000 0.537 514 D N 0.916 121.402 120.400 0.142 0.000 2.911 514 D HA -0.187 4.452 4.640 -0.001 0.000 0.227 514 D C -0.077 176.253 176.300 0.050 0.000 1.164 514 D CA 0.903 54.949 54.000 0.077 0.000 0.782 514 D CB -0.785 40.057 40.800 0.070 0.000 1.094 514 D HN 0.646 nan 8.370 nan 0.000 0.425 515 Q N -1.080 118.744 119.800 0.041 0.000 2.144 515 Q HA 0.288 4.628 4.340 -0.001 0.000 0.305 515 Q C 1.395 177.404 176.000 0.014 0.000 0.876 515 Q CA -0.203 55.613 55.803 0.020 0.000 1.130 515 Q CB 1.372 30.114 28.738 0.007 0.000 1.267 515 Q HN 0.130 nan 8.270 nan 0.000 0.433 516 R N -0.871 119.641 120.500 0.020 0.000 2.562 516 R HA 0.217 4.556 4.340 -0.001 0.000 0.191 516 R C 0.801 177.110 176.300 0.014 0.000 0.835 516 R CA 0.618 56.727 56.100 0.015 0.000 1.036 516 R CB 0.590 30.901 30.300 0.018 0.000 1.437 516 R HN 0.278 nan 8.270 nan 0.000 0.654 517 G N 0.628 109.438 108.800 0.017 0.000 2.695 517 G HA2 0.357 4.317 3.960 -0.001 0.000 0.213 517 G HA3 0.357 4.317 3.960 -0.001 0.000 0.213 517 G C -0.533 174.374 174.900 0.012 0.000 1.406 517 G CA -0.728 44.380 45.100 0.013 0.000 1.049 517 G HN 0.001 nan 8.290 nan 0.000 0.573 518 L N -0.201 121.028 121.223 0.010 0.000 2.453 518 L HA 0.246 4.585 4.340 -0.001 0.000 0.261 518 L C 0.308 177.184 176.870 0.010 0.000 1.179 518 L CA -0.790 54.055 54.840 0.009 0.000 0.813 518 L CB 0.886 42.949 42.059 0.007 0.000 1.110 518 L HN 0.232 nan 8.230 nan 0.000 0.466 519 L N 2.142 123.370 121.223 0.009 0.000 2.525 519 L HA 0.040 4.379 4.340 -0.001 0.000 0.278 519 L C 0.048 176.924 176.870 0.009 0.000 1.218 519 L CA 0.890 55.736 54.840 0.010 0.000 0.878 519 L CB 0.099 42.163 42.059 0.009 0.000 1.127 519 L HN 0.465 nan 8.230 nan 0.000 0.492 520 R N 3.227 123.733 120.500 0.011 0.000 2.744 520 R HA 0.311 4.650 4.340 -0.001 0.000 0.279 520 R C 0.641 176.947 176.300 0.009 0.000 0.977 520 R CA -0.661 55.444 56.100 0.009 0.000 0.906 520 R CB 1.126 31.432 30.300 0.010 0.000 1.197 520 R HN 0.560 nan 8.270 nan 0.000 0.463 521 K N 2.609 123.013 120.400 0.007 0.000 2.293 521 K HA -0.211 4.109 4.320 -0.001 0.000 0.204 521 K C 0.098 176.702 176.600 0.007 0.000 1.045 521 K CA 1.948 58.239 56.287 0.006 0.000 0.933 521 K CB -0.024 32.478 32.500 0.004 0.000 0.736 521 K HN 0.771 nan 8.250 nan 0.000 0.463 522 E N 0.853 121.059 120.200 0.008 0.000 2.158 522 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 522 E C 1.120 177.728 176.600 0.015 0.000 0.982 522 E CA 1.011 57.416 56.400 0.010 0.000 0.823 522 E CB 0.008 29.713 29.700 0.008 0.000 0.766 522 E HN 0.438 nan 8.360 nan 0.000 0.468 523 D N 0.444 120.854 120.400 0.017 0.000 2.355 523 D HA -0.022 4.617 4.640 -0.001 0.000 0.218 523 D C 1.476 177.789 176.300 0.021 0.000 1.004 523 D CA 0.545 54.559 54.000 0.022 0.000 0.880 523 D CB 0.297 41.111 40.800 0.023 0.000 0.911 523 D HN 0.217 nan 8.370 nan 0.000 0.528 524 L N 0.550 121.783 121.223 0.016 0.000 2.607 524 L HA 0.110 4.449 4.340 -0.001 0.000 0.228 524 L C 0.496 177.373 176.870 0.011 0.000 1.123 524 L CA -0.112 54.735 54.840 0.012 0.000 0.890 524 L CB 0.357 42.420 42.059 0.008 0.000 1.103 524 L HN -0.230 nan 8.230 nan 0.000 0.468 525 V N 1.579 121.501 119.914 0.014 0.000 2.814 525 V HA -0.141 3.978 4.120 -0.001 0.000 0.307 525 V C 0.362 176.465 176.094 0.015 0.000 1.089 525 V CA -0.108 62.199 62.300 0.013 0.000 1.212 525 V CB 0.819 32.652 31.823 0.017 0.000 0.912 525 V HN 0.081 nan 8.190 nan 0.000 0.497 526 L N 8.522 129.748 121.223 0.005 0.000 2.281 526 L HA 0.457 4.796 4.340 -0.001 0.000 0.285 526 L C -1.707 175.170 176.870 0.012 0.000 1.074 526 L CA -1.367 53.469 54.840 -0.007 0.000 0.817 526 L CB 0.719 42.758 42.059 -0.034 0.000 1.168 526 L HN 0.526 nan 8.230 nan 0.000 0.434 527 P HA -0.057 nan 4.420 nan 0.000 0.264 527 P C 0.327 177.687 177.300 0.100 0.000 1.183 527 P CA 0.101 63.288 63.100 0.146 0.000 0.763 527 P CB 0.699 32.610 31.700 0.352 0.000 0.807 528 E N 2.413 122.700 120.200 0.146 0.000 2.114 528 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 528 E C 1.455 178.124 176.600 0.115 0.000 1.008 528 E CA 1.351 57.814 56.400 0.105 0.000 0.810 528 E CB -0.386 29.378 29.700 0.106 0.000 0.739 528 E HN 0.587 nan 8.360 nan 0.000 0.456 529 F N -0.174 119.778 119.950 0.002 0.000 2.583 529 F HA 0.003 4.529 4.527 -0.001 0.000 0.297 529 F C 1.338 177.139 175.800 0.002 0.000 1.131 529 F CA 0.628 58.629 58.000 0.002 0.000 1.467 529 F CB -0.242 38.760 39.000 0.003 0.000 1.097 529 F HN -0.032 nan 8.300 nan 0.000 0.586 530 L N -0.188 120.657 121.223 -0.629 0.000 2.640 530 L HA 0.208 4.548 4.340 -0.001 0.000 0.230 530 L C 1.039 177.757 176.870 -0.252 0.000 1.123 530 L CA -0.123 54.363 54.840 -0.590 0.000 0.900 530 L CB -0.229 41.426 42.059 -0.674 0.000 1.146 530 L HN 0.182 nan 8.230 nan 0.000 0.484 531 Q N 0.000 119.711 119.800 -0.149 0.000 2.315 531 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 531 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 531 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 531 Q HN 0.000 nan 8.270 nan 0.000 0.481