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 2k1l_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 4.470 4.470 0.000 0.000 0.327 536 S C 0.000 174.600 174.600 0.001 0.000 1.055 536 S CA 0.000 58.200 58.200 0.001 0.000 1.107 536 S CB 0.000 63.201 63.200 0.001 0.000 0.593 537 P HA 0.241 4.661 4.420 0.000 0.000 0.273 537 P C -1.424 175.877 177.300 0.001 0.000 1.250 537 P CA -0.905 62.195 63.100 0.000 0.000 0.793 537 P CB -0.170 31.530 31.700 -0.000 0.000 1.011 538 P HA -0.042 4.379 4.420 0.001 0.000 0.199 538 P C -0.669 176.632 177.300 0.001 0.000 1.169 538 P CA 1.361 64.462 63.100 0.001 0.000 0.900 538 P CB 0.266 31.966 31.700 0.001 0.000 0.733 539 V N -11.502 108.413 119.914 0.001 0.000 4.235 539 V HA 0.327 4.447 4.120 0.001 0.000 0.562 539 V C -1.499 174.595 176.094 0.001 0.000 1.869 539 V CA 0.403 62.704 62.300 0.001 0.000 2.334 539 V CB 1.350 33.175 31.823 0.002 0.000 1.069 539 V HN -0.520 7.670 8.190 0.001 0.000 0.558 540 S N -1.329 114.371 115.700 0.000 0.000 2.918 540 S HA 0.208 4.678 4.470 -0.000 0.000 0.264 540 S C 0.920 175.519 174.600 -0.001 0.000 1.078 540 S CA 0.421 58.621 58.200 -0.000 0.000 0.918 540 S CB 0.945 64.145 63.200 -0.000 0.000 0.882 540 S HN -0.361 7.950 8.310 0.000 0.000 0.466 541 R N 1.591 122.090 120.500 -0.001 0.000 2.148 541 R HA -0.209 4.130 4.340 -0.001 0.000 0.230 541 R C 0.553 176.852 176.300 -0.002 0.000 1.120 541 R CA 2.604 58.704 56.100 -0.001 0.000 0.902 541 R CB 0.125 30.424 30.300 -0.001 0.000 0.839 541 R HN -0.314 7.956 8.270 -0.000 0.000 0.431 542 G N -4.147 104.652 108.800 -0.002 0.000 3.839 542 G HA2 0.163 4.122 3.960 -0.003 0.000 0.286 542 G HA3 0.163 4.122 3.960 -0.003 0.000 0.286 542 G C -1.348 173.550 174.900 -0.003 0.000 1.005 542 G CA -0.270 44.829 45.100 -0.003 0.000 0.824 542 G HN 0.080 8.369 8.290 -0.001 0.000 0.489 543 L N 0.967 122.189 121.223 -0.002 0.000 2.334 543 L HA 0.322 4.904 4.340 -0.002 -0.243 0.275 543 L C -0.643 176.226 176.870 -0.002 0.000 1.036 543 L CA -1.368 53.471 54.840 -0.002 0.000 0.807 543 L CB 1.408 43.467 42.059 -0.000 0.000 1.231 543 L HN -0.615 7.615 8.230 -0.002 0.000 0.438 544 T N -2.100 112.453 114.554 -0.003 0.000 2.843 544 T HA 0.168 4.517 4.350 -0.002 0.000 0.302 544 T C 0.717 175.415 174.700 -0.003 0.000 1.232 544 T CA -1.508 60.590 62.100 -0.003 0.000 1.009 544 T CB 3.330 72.195 68.868 -0.006 0.000 1.254 544 T HN -0.743 7.686 8.240 -0.003 -0.191 0.504 545 G N -0.452 108.347 108.800 -0.002 0.000 2.535 545 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 545 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.218 545 G C 0.163 175.060 174.900 -0.003 0.000 1.122 545 G CA 1.009 46.109 45.100 -0.001 0.000 0.769 545 G HN 0.240 8.528 8.290 -0.002 0.000 0.549 546 G N -2.027 106.769 108.800 -0.008 0.000 3.383 546 G HA2 0.077 4.028 3.960 -0.015 0.000 0.251 546 G HA3 0.077 4.027 3.960 -0.017 0.000 0.251 546 G C -0.794 174.095 174.900 -0.018 0.000 1.203 546 G CA -0.101 44.990 45.100 -0.015 0.000 0.852 546 G HN -0.645 7.579 8.290 -0.008 0.061 0.531 547 E N -0.401 119.792 120.200 -0.011 0.000 2.441 547 E HA 0.072 4.411 4.350 -0.018 0.000 0.207 547 E C 1.825 178.424 176.600 -0.001 0.000 0.803 547 E CA 0.223 56.617 56.400 -0.010 0.000 1.240 547 E CB 1.320 31.016 29.700 -0.007 0.000 1.233 547 E HN -0.506 7.744 8.360 -0.006 0.107 0.590 548 I N 0.719 121.292 120.570 0.006 0.000 2.614 548 I HA -0.345 3.836 4.170 0.017 0.000 0.258 548 I C 1.205 177.338 176.117 0.027 0.000 1.189 548 I CA 3.528 64.837 61.300 0.016 0.000 1.462 548 I CB -0.465 37.543 38.000 0.015 0.000 1.092 548 I HN -0.598 7.614 8.210 0.003 0.000 0.442 549 V N -2.360 117.566 119.914 0.020 0.000 2.469 549 V HA -0.442 3.709 4.120 0.052 0.000 0.251 549 V C 1.169 177.300 176.094 0.061 0.000 1.064 549 V CA 3.938 66.259 62.300 0.035 0.000 1.066 549 V CB -0.618 31.209 31.823 0.007 0.000 0.667 549 V HN -0.489 7.670 8.190 0.008 0.036 0.461 550 A N -1.629 121.206 122.820 0.025 0.000 1.968 550 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 550 A C 1.550 179.207 177.584 0.122 0.000 1.169 550 A CA 2.911 54.969 52.037 0.036 0.000 0.638 550 A CB -0.833 18.157 19.000 -0.016 0.000 0.812 550 A HN -0.393 7.630 8.150 0.005 0.130 0.446 551 V N 0.778 120.742 119.914 0.083 0.000 2.216 551 V HA -0.425 3.738 4.120 0.071 0.000 0.243 551 V C 1.650 177.798 176.094 0.090 0.000 1.044 551 V CA 2.791 65.135 62.300 0.075 0.000 0.995 551 V CB -0.434 31.416 31.823 0.044 0.000 0.633 551 V HN -0.607 7.484 8.190 0.057 0.133 0.446 552 I N -0.764 119.856 120.570 0.083 0.000 2.248 552 I HA -0.554 3.638 4.170 0.038 0.000 0.248 552 I C 1.008 177.176 176.117 0.085 0.000 1.107 552 I CA 3.419 64.759 61.300 0.067 0.000 1.373 552 I CB -0.188 37.847 38.000 0.058 0.000 1.055 552 I HN -0.835 7.419 8.210 0.074 0.000 0.418 553 F N 0.229 120.176 119.950 -0.005 0.000 2.026 553 F HA -0.451 4.072 4.527 -0.006 0.000 0.296 553 F C 1.403 177.199 175.800 -0.007 0.000 1.133 553 F CA 4.038 62.034 58.000 -0.006 0.000 1.188 553 F CB -0.048 38.948 39.000 -0.006 0.000 0.968 553 F HN -0.482 7.965 8.300 0.267 0.012 0.476 554 G N -3.502 105.439 108.800 0.235 0.000 2.471 554 G HA2 -0.390 3.545 3.960 -0.043 0.000 0.219 554 G HA3 -0.390 3.676 3.960 0.176 0.000 0.219 554 G C 0.162 175.046 174.900 -0.027 0.000 1.125 554 G CA 1.756 46.904 45.100 0.080 0.000 0.775 554 G HN -0.243 8.309 8.290 0.436 0.000 0.548 555 L N 1.205 122.421 121.223 -0.011 0.000 1.988 555 L HA -0.196 4.137 4.340 -0.013 0.000 0.207 555 L C 1.599 178.432 176.870 -0.062 0.000 1.071 555 L CA 2.976 57.802 54.840 -0.023 0.000 0.744 555 L CB -0.121 41.937 42.059 -0.001 0.000 0.893 555 L HN -0.264 7.834 8.230 0.030 0.149 0.433 556 L N -1.378 119.791 121.223 -0.090 0.000 2.005 556 L HA -0.288 4.008 4.340 -0.073 0.000 0.207 556 L C 2.349 179.127 176.870 -0.153 0.000 1.072 556 L CA 3.684 58.460 54.840 -0.106 0.000 0.744 556 L CB -0.719 41.278 42.059 -0.104 0.000 0.895 556 L HN -0.041 8.140 8.230 -0.083 0.000 0.433 557 L N -3.021 118.044 121.223 -0.263 0.000 2.191 557 L HA -0.288 3.908 4.340 -0.240 0.000 0.212 557 L C 2.706 179.463 176.870 -0.188 0.000 1.103 557 L CA 3.165 57.826 54.840 -0.298 0.000 0.769 557 L CB -1.165 40.546 42.059 -0.580 0.000 0.908 557 L HN -0.097 7.931 8.230 -0.336 0.000 0.438 558 G N -1.453 107.262 108.800 -0.142 0.000 2.394 558 G HA2 -0.279 3.637 3.960 -0.073 0.000 0.214 558 G HA3 -0.279 3.778 3.960 -0.056 -0.131 0.214 558 G C 0.375 175.237 174.900 -0.063 0.000 1.176 558 G CA 1.705 46.757 45.100 -0.079 0.000 0.786 558 G HN -0.274 7.706 8.290 -0.153 0.218 0.533 559 A N 1.910 124.694 122.820 -0.060 0.000 1.855 559 A HA -0.204 4.096 4.320 -0.033 0.000 0.215 559 A C 1.886 179.441 177.584 -0.048 0.000 1.191 559 A CA 2.945 54.956 52.037 -0.044 0.000 0.613 559 A CB -0.685 18.293 19.000 -0.036 0.000 0.829 559 A HN -0.336 7.773 8.150 -0.068 0.000 0.442 560 A N -1.540 121.241 122.820 -0.064 0.000 1.883 560 A HA -0.276 4.016 4.320 -0.047 0.000 0.217 560 A C 2.008 179.546 177.584 -0.077 0.000 1.186 560 A CA 2.941 54.939 52.037 -0.065 0.000 0.624 560 A CB -0.669 18.284 19.000 -0.078 0.000 0.822 560 A HN -0.226 7.879 8.150 -0.076 0.000 0.444 561 L N -1.213 119.956 121.223 -0.091 0.000 1.988 561 L HA -0.231 4.037 4.340 -0.119 0.000 0.207 561 L C 1.563 178.384 176.870 -0.082 0.000 1.071 561 L CA 2.568 57.349 54.840 -0.098 0.000 0.744 561 L CB -0.380 41.623 42.059 -0.094 0.000 0.893 561 L HN -0.654 7.517 8.230 -0.098 0.000 0.433 562 L N -1.256 119.932 121.223 -0.058 0.000 1.971 562 L HA -0.384 3.934 4.340 -0.036 0.000 0.215 562 L C 1.850 178.704 176.870 -0.026 0.000 1.072 562 L CA 3.277 58.095 54.840 -0.037 0.000 0.758 562 L CB -0.773 41.271 42.059 -0.025 0.000 0.889 562 L HN -0.094 7.995 8.230 -0.058 0.105 0.433 563 L N -2.237 118.974 121.223 -0.021 0.000 2.081 563 L HA -0.401 3.946 4.340 0.011 0.000 0.212 563 L C 2.049 178.928 176.870 0.015 0.000 1.080 563 L CA 3.315 58.156 54.840 0.001 0.000 0.754 563 L CB -0.661 41.398 42.059 0.000 0.000 0.893 563 L HN 0.275 8.384 8.230 -0.028 0.105 0.433 564 G N -1.193 107.589 108.800 -0.031 0.000 2.433 564 G HA2 -0.360 3.613 3.960 0.021 0.000 0.216 564 G HA3 -0.360 3.483 3.960 -0.195 0.000 0.216 564 G C 1.438 176.294 174.900 -0.073 0.000 1.186 564 G CA 2.187 47.239 45.100 -0.079 0.000 0.779 564 G HN -0.356 7.798 8.290 -0.054 0.104 0.543 565 I N 2.501 123.013 120.570 -0.097 0.000 2.286 565 I HA -0.339 3.792 4.170 -0.065 0.000 0.248 565 I C 2.132 178.289 176.117 0.067 0.000 1.115 565 I CA 1.639 62.918 61.300 -0.035 0.000 1.392 565 I CB -0.948 37.024 38.000 -0.046 0.000 1.065 565 I HN -0.261 7.887 8.210 -0.105 0.000 0.418 566 L N -1.478 119.775 121.223 0.050 0.000 2.079 566 L HA -0.404 3.964 4.340 0.047 0.000 0.210 566 L C 2.258 179.182 176.870 0.091 0.000 1.081 566 L CA 3.641 58.515 54.840 0.057 0.000 0.752 566 L CB -0.637 41.443 42.059 0.035 0.000 0.896 566 L HN 0.180 8.411 8.230 0.022 0.012 0.433 567 V N -0.764 119.237 119.914 0.145 0.000 2.346 567 V HA -0.474 3.699 4.120 0.087 0.000 0.244 567 V C 2.029 178.235 176.094 0.188 0.000 1.037 567 V CA 4.226 66.620 62.300 0.158 0.000 1.029 567 V CB 0.031 31.967 31.823 0.188 0.000 0.663 567 V HN -0.446 7.728 8.190 0.151 0.106 0.454 568 F N -1.220 118.727 119.950 -0.005 0.000 2.333 568 F HA -0.316 4.209 4.527 -0.004 0.000 0.300 568 F C 2.296 178.094 175.800 -0.003 0.000 1.083 568 F CA 2.624 60.621 58.000 -0.004 0.000 1.395 568 F CB -0.874 38.123 39.000 -0.005 0.000 1.056 568 F HN -0.102 8.566 8.300 0.613 0.000 0.529 569 R N -0.798 119.804 120.500 0.170 0.000 2.103 569 R HA -0.273 4.123 4.340 0.093 0.000 0.234 569 R C 0.810 177.139 176.300 0.049 0.000 1.132 569 R CA 2.477 58.631 56.100 0.090 0.000 0.925 569 R CB 0.149 30.487 30.300 0.064 0.000 0.842 569 R HN -0.326 7.909 8.270 0.185 0.147 0.430 570 S N -5.712 110.006 115.700 0.031 0.000 3.041 570 S HA 0.055 4.523 4.470 -0.004 0.000 0.244 570 S C -0.853 173.743 174.600 -0.007 0.000 0.837 570 S CA 0.293 58.496 58.200 0.005 0.000 1.206 570 S CB 0.616 63.821 63.200 0.008 0.000 1.218 570 S HN -0.212 8.122 8.310 0.040 0.000 0.591 571 R N -0.153 120.342 120.500 -0.008 0.000 2.509 571 R HA 0.129 4.459 4.340 -0.017 0.000 0.300 571 R C -0.375 175.891 176.300 -0.056 0.000 0.985 571 R CA -0.576 55.513 56.100 -0.018 0.000 1.092 571 R CB 0.687 30.991 30.300 0.007 0.000 1.237 571 R HN 0.211 8.485 8.270 0.006 0.000 0.546 572 R N -0.226 120.213 120.500 -0.102 0.000 2.698 572 R HA -0.027 4.172 4.340 -0.236 0.000 0.266 572 R C -0.566 175.662 176.300 -0.119 0.000 1.026 572 R CA 0.259 56.252 56.100 -0.179 0.000 1.102 572 R CB -0.143 30.016 30.300 -0.235 0.000 0.978 572 R HN -0.399 7.751 8.270 -0.085 0.069 0.436 573 A N 0.000 122.745 122.820 -0.124 0.000 0.000 573 A HA 0.000 4.273 4.320 -0.078 0.000 0.000 573 A CA 0.000 51.988 52.037 -0.081 0.000 0.000 573 A CB 0.000 18.957 19.000 -0.072 0.000 0.000 573 A HN 0.000 8.052 8.150 -0.164 0.000 0.000