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 1t0f_1_D DATA FIRST_RESID 506 DATA SEQUENCE KVVKPSDWDS LPDTDLRYIY SQRQPEKTMH ERLKGKGVIV DMASLFK 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 506 K HA 0.000 nan 4.320 nan 0.000 0.191 506 K C 0.000 176.624 176.600 0.039 0.000 0.988 506 K CA 0.000 56.306 56.287 0.031 0.000 0.838 506 K CB 0.000 32.514 32.500 0.023 0.000 1.064 507 V N 1.438 121.384 119.914 0.053 0.000 2.707 507 V HA 0.096 4.216 4.120 0.000 0.000 0.271 507 V C -0.086 176.069 176.094 0.100 0.000 1.013 507 V CA -0.910 61.433 62.300 0.071 0.000 0.908 507 V CB 1.828 33.687 31.823 0.060 0.000 1.051 507 V HN 0.193 nan 8.190 nan 0.000 0.476 508 V N 4.660 124.657 119.914 0.140 0.000 2.493 508 V HA 0.119 4.239 4.120 0.000 0.000 0.292 508 V C 0.612 176.867 176.094 0.268 0.000 1.016 508 V CA -0.124 62.301 62.300 0.208 0.000 1.097 508 V CB 0.286 32.267 31.823 0.264 0.000 0.947 508 V HN 0.748 nan 8.190 nan 0.000 0.479 509 K N 6.928 127.414 120.400 0.143 0.000 2.202 509 K HA 0.297 4.617 4.320 0.000 0.000 0.264 509 K C -1.594 174.885 176.600 -0.201 0.000 1.010 509 K CA -1.702 54.593 56.287 0.013 0.000 0.940 509 K CB 0.224 32.706 32.500 -0.030 0.000 0.983 509 K HN 0.222 nan 8.250 nan 0.000 0.475 510 P HA -0.255 nan 4.420 nan 0.000 0.217 510 P C 0.680 177.568 177.300 -0.686 0.000 1.151 510 P CA 1.499 63.742 63.100 -1.429 0.000 0.849 510 P CB 0.129 31.209 31.700 -1.034 0.000 0.787 511 S N -2.146 113.366 115.700 -0.314 0.000 2.507 511 S HA -0.100 4.370 4.470 0.000 0.000 0.235 511 S C 1.187 175.772 174.600 -0.026 0.000 0.988 511 S CA 1.061 59.180 58.200 -0.134 0.000 0.944 511 S CB -0.737 62.410 63.200 -0.088 0.000 0.762 511 S HN 0.115 nan 8.310 nan 0.000 0.526 512 D N -0.632 119.783 120.400 0.026 0.000 2.440 512 D HA 0.150 4.790 4.640 0.000 0.000 0.216 512 D C 0.127 176.619 176.300 0.320 0.000 1.150 512 D CA -0.175 53.912 54.000 0.145 0.000 0.832 512 D CB -0.082 40.794 40.800 0.128 0.000 0.992 512 D HN 0.398 nan 8.370 nan 0.000 0.502 513 W N 2.202 123.558 121.300 0.092 0.000 2.421 513 W HA -0.099 4.561 4.660 0.000 0.000 0.270 513 W C 1.509 178.143 176.519 0.191 0.000 1.233 513 W CA 0.700 58.122 57.345 0.128 0.000 1.226 513 W CB -0.667 28.877 29.460 0.140 0.000 1.121 513 W HN 0.171 nan 8.180 nan 0.000 0.579 514 D N -1.040 119.582 120.400 0.370 0.000 2.392 514 D HA -0.123 4.517 4.640 0.000 0.000 0.228 514 D C 1.584 178.109 176.300 0.375 0.000 1.003 514 D CA 1.251 55.465 54.000 0.357 0.000 0.917 514 D CB -0.885 40.031 40.800 0.194 0.000 0.890 514 D HN 0.068 nan 8.370 nan 0.000 0.532 515 S N -0.802 115.055 115.700 0.260 0.000 2.556 515 S HA 0.180 4.650 4.470 0.000 0.000 0.216 515 S C 0.666 175.301 174.600 0.059 0.000 0.970 515 S CA -0.688 57.594 58.200 0.137 0.000 0.912 515 S CB -0.367 62.899 63.200 0.110 0.000 0.790 515 S HN 0.176 nan 8.310 nan 0.000 0.504 516 L N 1.352 122.631 121.223 0.094 0.000 2.454 516 L HA 0.496 4.836 4.340 0.000 0.000 0.256 516 L C -2.340 174.372 176.870 -0.264 0.000 1.136 516 L CA -2.759 52.065 54.840 -0.026 0.000 0.804 516 L CB 0.002 42.082 42.059 0.035 0.000 1.181 516 L HN -0.043 nan 8.230 nan 0.000 0.469 517 P HA -0.030 nan 4.420 nan 0.000 0.268 517 P C -0.207 176.884 177.300 -0.347 0.000 1.208 517 P CA -0.081 62.864 63.100 -0.259 0.000 0.777 517 P CB 0.417 32.038 31.700 -0.132 0.000 0.875 518 D N 0.566 120.760 120.400 -0.344 0.000 2.221 518 D HA -0.125 4.515 4.640 0.000 0.000 0.204 518 D C 1.447 177.784 176.300 0.061 0.000 0.982 518 D CA 1.885 55.784 54.000 -0.168 0.000 0.857 518 D CB -0.439 40.311 40.800 -0.084 0.000 0.934 518 D HN 0.497 nan 8.370 nan 0.000 0.475 519 T N -2.086 112.468 114.554 -0.000 0.000 3.107 519 T HA -0.037 4.313 4.350 0.000 0.000 0.249 519 T C 0.648 175.358 174.700 0.017 0.000 1.096 519 T CA -0.406 61.705 62.100 0.018 0.000 1.012 519 T CB 0.384 69.246 68.868 -0.010 0.000 0.977 519 T HN -0.160 nan 8.240 nan 0.000 0.527 520 D N 1.408 121.818 120.400 0.017 0.000 2.417 520 D HA 0.096 4.736 4.640 0.000 0.000 0.250 520 D C 1.297 177.597 176.300 0.000 0.000 1.166 520 D CA -0.164 53.825 54.000 -0.018 0.000 0.881 520 D CB 0.888 41.664 40.800 -0.040 0.000 1.164 520 D HN 0.208 nan 8.370 nan 0.000 0.467 521 L N 3.933 125.116 121.223 -0.067 0.000 2.127 521 L HA -0.180 4.160 4.340 0.000 0.000 0.211 521 L C 2.560 179.367 176.870 -0.105 0.000 1.089 521 L CA 0.979 55.780 54.840 -0.065 0.000 0.757 521 L CB -0.224 41.779 42.059 -0.092 0.000 0.899 521 L HN 0.368 nan 8.230 nan 0.000 0.434 522 R N -1.086 119.227 120.500 -0.311 0.000 2.075 522 R HA -0.205 4.135 4.340 0.000 0.000 0.232 522 R C 2.323 178.605 176.300 -0.030 0.000 1.126 522 R CA 1.651 57.393 56.100 -0.597 0.000 0.963 522 R CB -0.519 28.913 30.300 -1.446 0.000 0.858 522 R HN 0.252 nan 8.270 nan 0.000 0.435 523 Y N 1.561 121.810 120.300 -0.085 0.000 2.145 523 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 523 Y C 1.932 177.880 175.900 0.079 0.000 1.145 523 Y CA 1.322 59.447 58.100 0.041 0.000 1.148 523 Y CB -0.241 38.219 38.460 -0.000 0.000 0.981 523 Y HN -0.077 nan 8.280 nan 0.000 0.507 524 I N -0.833 119.742 120.570 0.008 0.000 2.264 524 I HA -0.350 3.820 4.170 0.000 0.000 0.248 524 I C 2.154 178.264 176.117 -0.012 0.000 1.111 524 I CA 1.764 63.036 61.300 -0.046 0.000 1.382 524 I CB -0.603 37.424 38.000 0.045 0.000 1.060 524 I HN 0.297 nan 8.210 nan 0.000 0.418 525 Y N 1.932 122.217 120.300 -0.024 0.000 2.163 525 Y HA -0.301 4.249 4.550 0.000 0.000 0.288 525 Y C 2.906 178.836 175.900 0.050 0.000 1.136 525 Y CA 1.607 59.745 58.100 0.062 0.000 1.147 525 Y CB -0.576 38.009 38.460 0.209 0.000 0.987 525 Y HN 0.248 nan 8.280 nan 0.000 0.509 526 S N -0.528 115.207 115.700 0.060 0.000 2.419 526 S HA -0.210 4.260 4.470 0.000 0.000 0.235 526 S C 1.449 175.916 174.600 -0.221 0.000 1.019 526 S CA 1.451 59.609 58.200 -0.069 0.000 0.982 526 S CB -0.382 62.873 63.200 0.093 0.000 0.789 526 S HN 0.588 nan 8.310 nan 0.000 0.490 527 Q N 1.186 120.803 119.800 -0.305 0.000 2.247 527 Q HA 0.206 4.546 4.340 0.000 0.000 0.204 527 Q C 0.513 176.399 176.000 -0.190 0.000 0.872 527 Q CA -0.057 55.579 55.803 -0.279 0.000 0.951 527 Q CB 0.039 28.531 28.738 -0.411 0.000 1.099 527 Q HN 0.852 nan 8.270 nan 0.000 0.501 528 R N 0.516 120.901 120.500 -0.191 0.000 2.734 528 R HA 0.118 4.458 4.340 0.000 0.000 0.266 528 R C -0.478 175.754 176.300 -0.114 0.000 1.044 528 R CA 0.064 56.083 56.100 -0.134 0.000 1.128 528 R CB 0.303 30.520 30.300 -0.138 0.000 1.010 528 R HN -0.064 nan 8.270 nan 0.000 0.461 529 Q N 2.475 122.232 119.800 -0.071 0.000 2.349 529 Q HA 0.143 4.483 4.340 0.000 0.000 0.254 529 Q C -1.916 174.056 176.000 -0.047 0.000 0.980 529 Q CA -1.934 53.837 55.803 -0.054 0.000 0.924 529 Q CB 1.593 30.311 28.738 -0.033 0.000 1.209 529 Q HN 0.533 nan 8.270 nan 0.000 0.445 530 P HA -0.287 nan 4.420 nan 0.000 0.217 530 P C 0.981 178.269 177.300 -0.018 0.000 1.148 530 P CA 1.305 64.379 63.100 -0.043 0.000 0.834 530 P CB 0.214 31.886 31.700 -0.046 0.000 0.783 531 E N 0.026 120.218 120.200 -0.014 0.000 2.482 531 E HA -0.058 4.292 4.350 0.000 0.000 0.196 531 E C 0.213 176.817 176.600 0.006 0.000 1.047 531 E CA 0.833 57.231 56.400 -0.003 0.000 0.869 531 E CB -0.184 29.514 29.700 -0.004 0.000 0.836 531 E HN 0.271 nan 8.360 nan 0.000 0.520 532 K N 0.718 121.122 120.400 0.007 0.000 2.306 532 K HA 0.338 4.658 4.320 0.000 0.000 0.236 532 K C -0.038 176.584 176.600 0.037 0.000 1.013 532 K CA -0.604 55.696 56.287 0.023 0.000 0.857 532 K CB 1.640 34.151 32.500 0.018 0.000 1.214 532 K HN 0.041 nan 8.250 nan 0.000 0.449 533 T N -1.998 112.594 114.554 0.063 0.000 2.881 533 T HA 0.188 4.538 4.350 0.000 0.000 0.278 533 T C 1.185 175.947 174.700 0.104 0.000 0.982 533 T CA -0.775 61.380 62.100 0.091 0.000 0.989 533 T CB 0.685 69.622 68.868 0.115 0.000 1.058 533 T HN 0.308 nan 8.240 nan 0.000 0.529 534 M N 0.476 120.158 119.600 0.137 0.000 2.229 534 M HA -0.068 4.412 4.480 0.000 0.000 0.264 534 M C 2.143 178.507 176.300 0.107 0.000 1.063 534 M CA 1.425 56.809 55.300 0.140 0.000 1.114 534 M CB -1.534 31.184 32.600 0.197 0.000 1.387 534 M HN 0.905 nan 8.290 nan 0.000 0.420 535 H N 0.125 119.226 119.070 0.051 0.000 2.290 535 H HA -0.179 4.377 4.556 0.000 0.000 0.298 535 H C 1.816 177.163 175.328 0.030 0.000 1.087 535 H CA 2.163 58.233 56.048 0.036 0.000 1.291 535 H CB -0.114 29.666 29.762 0.030 0.000 1.369 535 H HN 0.479 nan 8.280 nan 0.000 0.492 536 E N 0.379 120.611 120.200 0.053 0.000 2.085 536 E HA -0.204 4.146 4.350 0.000 0.000 0.194 536 E C 2.656 179.220 176.600 -0.060 0.000 0.994 536 E CA 0.910 57.308 56.400 -0.004 0.000 0.801 536 E CB -0.048 29.699 29.700 0.079 0.000 0.743 536 E HN 0.396 nan 8.360 nan 0.000 0.453 537 R N 0.171 120.655 120.500 -0.025 0.000 2.075 537 R HA -0.089 4.251 4.340 0.000 0.000 0.232 537 R C 2.462 178.735 176.300 -0.045 0.000 1.126 537 R CA 1.057 57.144 56.100 -0.023 0.000 0.963 537 R CB -0.137 30.165 30.300 0.003 0.000 0.858 537 R HN 0.229 nan 8.270 nan 0.000 0.435 538 L N 0.517 121.701 121.223 -0.064 0.000 2.156 538 L HA -0.110 4.230 4.340 0.000 0.000 0.208 538 L C 2.581 179.384 176.870 -0.112 0.000 1.095 538 L CA 1.179 55.977 54.840 -0.070 0.000 0.770 538 L CB -0.280 41.745 42.059 -0.057 0.000 0.914 538 L HN 0.226 nan 8.230 nan 0.000 0.439 539 K N 0.278 120.559 120.400 -0.199 0.000 2.062 539 K HA -0.096 4.224 4.320 0.000 0.000 0.205 539 K C 2.049 178.592 176.600 -0.093 0.000 1.051 539 K CA 1.169 57.344 56.287 -0.186 0.000 0.941 539 K CB -0.210 32.111 32.500 -0.297 0.000 0.719 539 K HN 0.273 nan 8.250 nan 0.000 0.440 540 G N 0.889 109.643 108.800 -0.076 0.000 2.448 540 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 540 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 540 G C 1.127 176.010 174.900 -0.029 0.000 1.127 540 G CA 0.631 45.707 45.100 -0.040 0.000 0.766 540 G HN 0.273 nan 8.290 nan 0.000 0.552 541 K N -0.137 120.244 120.400 -0.032 0.000 2.404 541 K HA 0.259 4.579 4.320 0.000 0.000 0.194 541 K C 1.568 178.155 176.600 -0.021 0.000 1.023 541 K CA 0.349 56.625 56.287 -0.019 0.000 1.094 541 K CB 0.334 32.829 32.500 -0.009 0.000 0.841 541 K HN 0.293 nan 8.250 nan 0.000 0.523 542 G N 0.816 109.598 108.800 -0.031 0.000 2.162 542 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 542 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 542 G C 0.831 175.714 174.900 -0.028 0.000 0.976 542 G CA 0.445 45.528 45.100 -0.028 0.000 0.655 542 G HN 0.165 nan 8.290 nan 0.000 0.533 543 V N 0.061 119.956 119.914 -0.032 0.000 2.488 543 V HA 0.225 4.345 4.120 0.000 0.000 0.246 543 V C 1.597 177.675 176.094 -0.028 0.000 1.046 543 V CA 1.627 63.911 62.300 -0.027 0.000 1.053 543 V CB -0.064 31.745 31.823 -0.024 0.000 0.679 543 V HN 0.480 nan 8.190 nan 0.000 0.458 544 I N 1.260 121.801 120.570 -0.048 0.000 2.377 544 I HA 0.482 4.652 4.170 0.000 0.000 0.293 544 I C -0.754 175.343 176.117 -0.033 0.000 0.987 544 I CA -0.507 60.767 61.300 -0.044 0.000 1.185 544 I CB 1.753 39.685 38.000 -0.113 0.000 1.341 544 I HN 0.031 nan 8.210 nan 0.000 0.455 545 V N 1.856 121.772 119.914 0.003 0.000 3.049 545 V HA 0.536 4.656 4.120 0.000 0.000 0.309 545 V C -0.791 175.331 176.094 0.046 0.000 1.148 545 V CA -0.982 61.327 62.300 0.015 0.000 0.990 545 V CB 2.113 33.940 31.823 0.007 0.000 1.039 545 V HN 0.522 nan 8.190 nan 0.000 0.430 546 D N 2.480 122.911 120.400 0.051 0.000 2.341 546 D HA 0.201 4.841 4.640 0.000 0.000 0.245 546 D C 0.707 177.062 176.300 0.091 0.000 1.106 546 D CA -0.234 53.807 54.000 0.068 0.000 0.905 546 D CB 1.855 42.691 40.800 0.060 0.000 1.202 546 D HN 0.709 nan 8.370 nan 0.000 0.426 547 M N 2.363 122.027 119.600 0.106 0.000 2.149 547 M HA -0.154 4.326 4.480 0.000 0.000 0.261 547 M C 1.806 178.232 176.300 0.209 0.000 1.064 547 M CA 1.471 56.873 55.300 0.170 0.000 1.102 547 M CB -0.511 32.151 32.600 0.104 0.000 1.369 547 M HN 0.553 nan 8.290 nan 0.000 0.408 548 A N -1.686 121.208 122.820 0.124 0.000 1.969 548 A HA -0.095 4.225 4.320 0.000 0.000 0.218 548 A C 2.246 179.897 177.584 0.112 0.000 1.169 548 A CA 2.008 54.112 52.037 0.113 0.000 0.635 548 A CB -0.859 18.180 19.000 0.065 0.000 0.810 548 A HN 0.545 nan 8.150 nan 0.000 0.445 549 S N -0.400 115.352 115.700 0.087 0.000 2.387 549 S HA 0.029 4.499 4.470 0.000 0.000 0.226 549 S C 1.810 176.431 174.600 0.035 0.000 1.026 549 S CA 0.822 59.053 58.200 0.052 0.000 0.972 549 S CB -0.312 62.907 63.200 0.033 0.000 0.814 549 S HN 0.515 nan 8.310 nan 0.000 0.477 550 L N -0.133 121.121 121.223 0.053 0.000 1.994 550 L HA -0.020 4.320 4.340 0.000 0.000 0.208 550 L C 0.352 177.116 176.870 -0.176 0.000 1.071 550 L CA 1.319 56.116 54.840 -0.072 0.000 0.745 550 L CB -0.202 41.824 42.059 -0.056 0.000 0.892 550 L HN 0.293 nan 8.230 nan 0.000 0.431 551 F N 0.684 120.636 119.950 0.004 0.000 2.759 551 F HA 0.210 4.737 4.527 0.000 0.000 0.322 551 F C 0.861 176.662 175.800 0.003 0.000 1.199 551 F CA -0.376 57.626 58.000 0.003 0.000 1.272 551 F CB -0.393 38.609 39.000 0.003 0.000 1.467 551 F HN -0.107 nan 8.300 nan 0.000 0.561 552 K N 0.000 120.460 120.400 0.100 0.000 0.000 552 K HA 0.000 4.320 4.320 0.000 0.000 0.000 552 K CA 0.000 56.330 56.287 0.071 0.000 0.000 552 K CB 0.000 32.521 32.500 0.035 0.000 0.000 552 K HN 0.000 nan 8.250 nan 0.000 0.000