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 2k1k_1_B DATA FIRST_RESID 536 DATA SEQUENCE SPPVSRGLTG GEIVAVIFGL LLGAALLLGI LVFRSRRA 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 536 S HA 0.000 4.472 4.470 0.004 0.000 0.327 536 S C 0.000 174.602 174.600 0.003 0.000 1.055 536 S CA 0.000 58.202 58.200 0.004 0.000 1.107 536 S CB 0.000 63.203 63.200 0.004 0.000 0.593 537 P HA 0.245 4.666 4.420 0.002 0.000 0.272 537 P C -0.938 176.364 177.300 0.003 0.000 1.240 537 P CA -1.060 62.042 63.100 0.003 0.000 0.791 537 P CB 0.098 31.799 31.700 0.002 0.000 0.978 538 P HA -0.144 4.278 4.420 0.004 0.000 0.214 538 P C -0.786 176.516 177.300 0.003 0.000 1.162 538 P CA 1.470 64.572 63.100 0.003 0.000 0.874 538 P CB 0.389 32.091 31.700 0.002 0.000 0.784 539 V N -8.679 111.236 119.914 0.002 0.000 3.221 539 V HA 0.230 4.351 4.120 0.001 0.000 0.299 539 V C -1.462 174.632 176.094 0.001 0.000 1.594 539 V CA -0.830 61.471 62.300 0.001 0.000 1.036 539 V CB 2.020 33.843 31.823 0.001 0.000 1.107 539 V HN -0.765 7.426 8.190 0.002 0.000 0.476 540 S N -1.636 114.064 115.700 -0.000 0.000 3.561 540 S HA -0.275 4.195 4.470 -0.001 0.000 0.318 540 S C -0.878 173.722 174.600 -0.000 0.000 1.181 540 S CA 1.049 59.249 58.200 -0.001 0.000 0.916 540 S CB -0.624 62.575 63.200 -0.000 0.000 0.966 540 S HN 0.302 8.612 8.310 -0.000 0.000 0.550 541 R N -1.315 119.185 120.500 0.000 0.000 3.003 541 R HA 0.165 4.505 4.340 0.000 0.000 0.251 541 R C 0.522 176.823 176.300 0.000 0.000 1.265 541 R CA -1.138 54.962 56.100 0.000 0.000 1.026 541 R CB 0.909 31.209 30.300 0.001 0.000 1.307 541 R HN -0.448 7.788 8.270 0.000 0.034 0.475 542 G N -0.487 108.314 108.800 0.001 0.000 2.848 542 G HA2 -0.042 3.918 3.960 0.000 0.000 0.208 542 G HA3 -0.042 3.918 3.960 0.001 0.000 0.208 542 G C -0.787 174.114 174.900 0.002 0.000 1.152 542 G CA 0.287 45.387 45.100 0.001 0.000 0.789 542 G HN 0.184 8.474 8.290 0.001 0.000 0.531 543 L N -0.279 120.945 121.223 0.003 0.000 2.439 543 L HA 0.397 4.863 4.340 0.004 -0.123 0.270 543 L C -2.190 174.682 176.870 0.004 0.000 0.972 543 L CA -0.241 54.601 54.840 0.004 0.000 0.836 543 L CB 1.473 43.535 42.059 0.004 0.000 1.255 543 L HN -0.796 7.339 8.230 0.002 0.096 0.404 544 T N -0.244 114.313 114.554 0.005 0.000 2.883 544 T HA 0.381 4.734 4.350 0.005 0.000 0.301 544 T C 0.637 175.341 174.700 0.008 0.000 1.158 544 T CA -1.926 60.177 62.100 0.005 0.000 1.007 544 T CB 3.765 72.634 68.868 0.003 0.000 1.186 544 T HN -0.839 7.490 8.240 0.006 -0.085 0.499 545 G N 1.065 109.871 108.800 0.009 0.000 2.476 545 G HA2 -0.385 3.583 3.960 0.014 0.000 0.218 545 G HA3 -0.385 3.582 3.960 0.012 0.000 0.218 545 G C 0.576 175.486 174.900 0.016 0.000 1.164 545 G CA 2.433 47.540 45.100 0.013 0.000 0.768 545 G HN 0.812 9.106 8.290 0.007 0.000 0.560 546 G N 1.040 109.847 108.800 0.011 0.000 2.432 546 G HA2 -0.299 3.670 3.960 0.014 0.000 0.219 546 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 546 G C 1.512 176.418 174.900 0.010 0.000 1.135 546 G CA 1.425 46.530 45.100 0.009 0.000 0.767 546 G HN -0.424 7.867 8.290 0.007 0.003 0.550 547 E N 2.109 122.315 120.200 0.009 0.000 2.072 547 E HA -0.348 4.006 4.350 0.006 0.000 0.191 547 E C 2.423 179.035 176.600 0.021 0.000 0.985 547 E CA 2.557 58.964 56.400 0.010 0.000 0.801 547 E CB -0.199 29.506 29.700 0.007 0.000 0.750 547 E HN -0.749 7.486 8.360 0.008 0.129 0.452 548 I N -0.457 120.126 120.570 0.023 0.000 2.133 548 I HA -0.403 3.783 4.170 0.026 0.000 0.238 548 I C 1.922 178.066 176.117 0.046 0.000 1.074 548 I CA 4.283 65.600 61.300 0.029 0.000 1.342 548 I CB 0.069 38.083 38.000 0.023 0.000 1.053 548 I HN -0.385 7.837 8.210 0.019 0.000 0.404 549 V N -1.889 118.057 119.914 0.054 0.000 2.469 549 V HA -0.479 3.692 4.120 0.085 0.000 0.251 549 V C 1.390 177.567 176.094 0.137 0.000 1.064 549 V CA 4.277 66.631 62.300 0.090 0.000 1.066 549 V CB -0.465 31.412 31.823 0.090 0.000 0.667 549 V HN -0.286 7.929 8.190 0.042 0.000 0.461 550 A N -0.168 122.703 122.820 0.085 0.000 1.873 550 A HA -0.238 4.125 4.320 0.071 0.000 0.215 550 A C 1.881 179.526 177.584 0.102 0.000 1.186 550 A CA 3.147 55.226 52.037 0.070 0.000 0.616 550 A CB -0.824 18.180 19.000 0.007 0.000 0.823 550 A HN -0.354 7.715 8.150 0.054 0.114 0.442 551 V N -0.252 119.705 119.914 0.071 0.000 2.287 551 V HA -0.494 3.659 4.120 0.056 0.000 0.248 551 V C 1.930 178.072 176.094 0.080 0.000 1.053 551 V CA 5.016 67.353 62.300 0.062 0.000 1.027 551 V CB -0.261 31.585 31.823 0.039 0.000 0.646 551 V HN -0.416 7.807 8.190 0.054 0.000 0.447 552 I N -0.506 120.112 120.570 0.081 0.000 2.394 552 I HA -0.458 3.734 4.170 0.037 0.000 0.251 552 I C 1.337 177.502 176.117 0.079 0.000 1.136 552 I CA 3.321 64.656 61.300 0.059 0.000 1.425 552 I CB -0.304 37.718 38.000 0.036 0.000 1.079 552 I HN -0.343 7.913 8.210 0.078 0.000 0.425 553 F N 0.940 120.888 119.950 -0.003 0.000 2.084 553 F HA -0.284 4.240 4.527 -0.004 0.000 0.296 553 F C 1.592 177.389 175.800 -0.005 0.000 1.111 553 F CA 3.643 61.641 58.000 -0.004 0.000 1.224 553 F CB 0.015 39.012 39.000 -0.004 0.000 0.991 553 F HN -0.309 8.025 8.300 0.263 0.123 0.471 554 G N -2.679 106.310 108.800 0.315 0.000 2.464 554 G HA2 -0.318 3.787 3.960 0.241 0.000 0.217 554 G HA3 -0.318 3.722 3.960 0.133 0.000 0.217 554 G C 0.116 175.077 174.900 0.101 0.000 1.138 554 G CA 1.703 46.918 45.100 0.191 0.000 0.793 554 G HN -0.012 8.441 8.290 0.271 0.000 0.539 555 L N 0.745 122.013 121.223 0.075 0.000 2.072 555 L HA -0.111 4.249 4.340 0.034 0.000 0.205 555 L C 1.528 178.408 176.870 0.016 0.000 1.079 555 L CA 2.545 57.408 54.840 0.038 0.000 0.752 555 L CB -0.091 41.986 42.059 0.030 0.000 0.906 555 L HN -0.048 8.217 8.230 0.093 0.020 0.436 556 L N -1.272 119.950 121.223 -0.002 0.000 1.993 556 L HA -0.294 4.028 4.340 -0.030 0.000 0.206 556 L C 2.109 178.953 176.870 -0.043 0.000 1.074 556 L CA 3.261 58.077 54.840 -0.041 0.000 0.746 556 L CB -0.287 41.717 42.059 -0.092 0.000 0.896 556 L HN -0.109 8.018 8.230 0.009 0.108 0.435 557 L N -3.412 117.778 121.223 -0.055 0.000 2.191 557 L HA -0.255 4.050 4.340 -0.059 0.000 0.212 557 L C 2.889 179.766 176.870 0.011 0.000 1.103 557 L CA 2.626 57.448 54.840 -0.030 0.000 0.769 557 L CB -1.890 40.173 42.059 0.007 0.000 0.908 557 L HN -0.290 7.895 8.230 -0.075 0.000 0.438 558 G N -1.294 107.524 108.800 0.029 0.000 2.434 558 G HA2 -0.301 3.676 3.960 0.029 0.000 0.214 558 G HA3 -0.301 3.804 3.960 0.033 -0.126 0.214 558 G C 0.540 175.446 174.900 0.011 0.000 1.202 558 G CA 1.758 46.874 45.100 0.027 0.000 0.788 558 G HN -0.204 7.987 8.290 0.038 0.122 0.539 559 A N 1.547 124.371 122.820 0.007 0.000 1.898 559 A HA -0.156 4.168 4.320 0.006 0.000 0.216 559 A C 1.854 179.437 177.584 -0.002 0.000 1.181 559 A CA 2.641 54.680 52.037 0.003 0.000 0.620 559 A CB -0.607 18.394 19.000 0.003 0.000 0.819 559 A HN -0.434 7.721 8.150 0.008 0.000 0.442 560 A N -0.682 122.132 122.820 -0.010 0.000 1.851 560 A HA -0.288 4.025 4.320 -0.011 0.000 0.216 560 A C 1.698 179.272 177.584 -0.017 0.000 1.195 560 A CA 3.039 55.067 52.037 -0.016 0.000 0.622 560 A CB -0.807 18.174 19.000 -0.032 0.000 0.831 560 A HN 0.317 8.459 8.150 -0.013 0.000 0.444 561 L N -1.483 119.726 121.223 -0.023 0.000 2.079 561 L HA -0.278 4.030 4.340 -0.053 0.000 0.210 561 L C 1.654 178.508 176.870 -0.027 0.000 1.081 561 L CA 2.738 57.557 54.840 -0.034 0.000 0.752 561 L CB -0.106 41.935 42.059 -0.028 0.000 0.896 561 L HN -0.611 7.607 8.230 -0.020 0.000 0.433 562 L N -1.253 119.964 121.223 -0.010 0.000 2.012 562 L HA -0.406 3.931 4.340 -0.003 0.000 0.210 562 L C 1.747 178.622 176.870 0.009 0.000 1.073 562 L CA 3.463 58.303 54.840 -0.001 0.000 0.748 562 L CB -0.347 41.715 42.059 0.005 0.000 0.891 562 L HN -0.574 7.643 8.230 -0.006 0.010 0.431 563 L N -1.970 119.260 121.223 0.012 0.000 2.046 563 L HA -0.385 3.974 4.340 0.031 0.000 0.208 563 L C 1.941 178.842 176.870 0.050 0.000 1.077 563 L CA 3.638 58.494 54.840 0.028 0.000 0.747 563 L CB -0.352 41.721 42.059 0.024 0.000 0.896 563 L HN 0.088 8.322 8.230 0.006 0.000 0.432 564 G N -1.279 107.539 108.800 0.030 0.000 2.514 564 G HA2 -0.450 3.589 3.960 0.132 0.000 0.217 564 G HA3 -0.450 3.479 3.960 -0.052 0.000 0.217 564 G C 1.182 176.120 174.900 0.063 0.000 1.198 564 G CA 2.286 47.410 45.100 0.040 0.000 0.780 564 G HN -0.352 7.941 8.290 0.005 0.000 0.565 565 I N 2.211 122.766 120.570 -0.026 0.000 2.194 565 I HA -0.570 3.570 4.170 -0.051 0.000 0.246 565 I C 1.933 178.109 176.117 0.098 0.000 1.093 565 I CA 3.756 65.056 61.300 0.001 0.000 1.355 565 I CB -0.131 37.856 38.000 -0.022 0.000 1.046 565 I HN -0.331 7.849 8.210 -0.049 0.000 0.413 566 L N -1.782 119.488 121.223 0.079 0.000 2.083 566 L HA -0.416 3.962 4.340 0.064 0.000 0.209 566 L C 2.215 179.148 176.870 0.105 0.000 1.083 566 L CA 3.196 58.081 54.840 0.076 0.000 0.752 566 L CB -0.427 41.663 42.059 0.051 0.000 0.899 566 L HN -0.533 7.720 8.230 0.055 0.010 0.433 567 V N -1.041 118.968 119.914 0.158 0.000 2.453 567 V HA -0.451 3.713 4.120 0.075 0.000 0.247 567 V C 1.924 178.107 176.094 0.148 0.000 1.048 567 V CA 4.654 67.042 62.300 0.147 0.000 1.049 567 V CB -0.070 31.858 31.823 0.174 0.000 0.672 567 V HN -0.305 7.871 8.190 0.172 0.117 0.457 568 F N -1.839 118.112 119.950 0.000 0.000 2.558 568 F HA -0.199 4.328 4.527 0.000 0.000 0.298 568 F C 2.214 178.015 175.800 0.001 0.000 1.119 568 F CA 2.261 60.261 58.000 0.001 0.000 1.451 568 F CB -0.607 38.394 39.000 0.001 0.000 1.091 568 F HN -0.317 8.240 8.300 0.568 0.084 0.563 569 R N -0.523 120.079 120.500 0.170 0.000 2.097 569 R HA -0.310 4.088 4.340 0.096 0.000 0.236 569 R C 0.482 176.814 176.300 0.053 0.000 1.135 569 R CA 2.600 58.756 56.100 0.093 0.000 0.934 569 R CB 0.320 30.661 30.300 0.067 0.000 0.846 569 R HN -0.331 7.895 8.270 0.186 0.155 0.431 570 S N -5.098 110.620 115.700 0.030 0.000 2.565 570 S HA 0.028 4.495 4.470 -0.005 0.000 0.207 570 S C -1.432 173.161 174.600 -0.011 0.000 0.769 570 S CA 0.585 58.787 58.200 0.004 0.000 0.945 570 S CB 0.030 63.235 63.200 0.008 0.000 1.653 570 S HN -0.194 8.138 8.310 0.037 0.000 0.509 571 R N -1.659 118.825 120.500 -0.026 0.000 2.416 571 R HA 0.170 4.488 4.340 -0.038 0.000 0.247 571 R C -1.388 174.870 176.300 -0.069 0.000 1.178 571 R CA -0.118 55.961 56.100 -0.035 0.000 1.278 571 R CB 0.251 30.544 30.300 -0.011 0.000 1.386 571 R HN -0.489 7.762 8.270 -0.031 0.000 0.765 572 R N 1.581 121.999 120.500 -0.136 0.000 4.164 572 R HA 0.008 4.240 4.340 -0.230 -0.029 0.195 572 R C -1.453 174.749 176.300 -0.164 0.000 1.712 572 R CA -0.096 55.861 56.100 -0.238 0.000 1.457 572 R CB -1.869 28.160 30.300 -0.452 0.000 1.387 572 R HN 0.223 8.415 8.270 -0.129 0.000 0.785 573 A N 0.000 122.761 122.820 -0.098 0.000 0.000 573 A HA 0.000 4.275 4.320 -0.075 0.000 0.000 573 A CA 0.000 51.996 52.037 -0.068 0.000 0.000 573 A CB 0.000 18.973 19.000 -0.045 0.000 0.000 573 A HN 0.000 8.040 8.150 -0.079 0.062 0.000