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_A 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 4.471 4.470 0.001 0.000 0.327 536 S C 0.000 174.601 174.600 0.001 0.000 1.055 536 S CA 0.000 58.201 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 0.280 4.700 4.420 0.001 0.000 0.273 537 P C -1.165 176.135 177.300 0.001 0.000 1.250 537 P CA -0.988 62.113 63.100 0.001 0.000 0.793 537 P CB -0.292 31.408 31.700 0.000 0.000 1.011 538 P HA -0.007 4.414 4.420 0.001 0.000 0.215 538 P C -0.996 176.304 177.300 0.001 0.000 1.157 538 P CA 1.432 64.532 63.100 0.001 0.000 0.859 538 P CB 0.204 31.904 31.700 0.001 0.000 0.786 539 V N -6.672 113.242 119.914 0.000 0.000 2.791 539 V HA 0.334 4.454 4.120 0.000 0.000 0.258 539 V C -1.383 174.711 176.094 -0.000 0.000 0.875 539 V CA -2.072 60.228 62.300 0.000 0.000 0.922 539 V CB -0.318 31.505 31.823 0.000 0.000 1.034 539 V HN -0.704 7.487 8.190 0.000 0.000 0.492 540 S N 3.050 118.749 115.700 -0.000 0.000 3.368 540 S HA -0.294 4.176 4.470 -0.001 0.000 0.470 540 S C -0.302 174.298 174.600 -0.001 0.000 0.774 540 S CA 0.515 58.714 58.200 -0.001 0.000 1.368 540 S CB 0.196 63.395 63.200 -0.001 0.000 0.978 540 S HN 0.216 8.525 8.310 -0.000 0.000 0.717 541 R N 2.231 122.730 120.500 -0.001 0.000 3.901 541 R HA 0.158 4.497 4.340 -0.002 0.000 0.145 541 R C -0.515 175.784 176.300 -0.002 0.000 1.166 541 R CA 0.280 56.379 56.100 -0.001 0.000 1.031 541 R CB 0.759 31.059 30.300 -0.001 0.000 1.380 541 R HN -0.132 8.137 8.270 -0.001 0.000 0.464 542 G N 1.254 110.054 108.800 -0.001 0.000 3.445 542 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 542 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.686 542 G C -1.421 173.478 174.900 -0.002 0.000 1.113 542 G CA -0.239 44.860 45.100 -0.002 0.000 0.974 542 G HN -0.269 8.020 8.290 -0.001 0.000 0.492 543 L N -0.169 121.053 121.223 -0.002 0.000 2.299 543 L HA 0.605 5.164 4.340 -0.003 -0.221 0.268 543 L C -1.114 175.755 176.870 -0.002 0.000 1.012 543 L CA -1.273 53.566 54.840 -0.002 0.000 0.816 543 L CB 1.471 43.529 42.059 -0.001 0.000 1.355 543 L HN -0.059 8.171 8.230 -0.001 0.000 0.457 544 T N -6.271 108.282 114.554 -0.003 0.000 2.816 544 T HA 0.107 4.456 4.350 -0.002 0.000 0.299 544 T C 0.071 174.770 174.700 -0.002 0.000 1.230 544 T CA -1.299 60.799 62.100 -0.003 0.000 1.007 544 T CB 3.074 71.940 68.868 -0.005 0.000 1.289 544 T HN -0.110 8.383 8.240 -0.003 -0.255 0.508 545 G N -1.024 107.776 108.800 -0.001 0.000 2.509 545 G HA2 -0.136 3.826 3.960 0.003 0.000 0.218 545 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 545 G C 0.297 175.197 174.900 -0.000 0.000 1.124 545 G CA 0.748 45.848 45.100 0.001 0.000 0.776 545 G HN 0.171 8.460 8.290 -0.001 0.000 0.547 546 G N -1.928 106.869 108.800 -0.005 0.000 3.440 546 G HA2 0.092 4.047 3.960 -0.008 0.000 0.263 546 G HA3 0.092 4.045 3.960 -0.012 0.000 0.263 546 G C -0.749 174.143 174.900 -0.014 0.000 1.236 546 G CA -0.124 44.970 45.100 -0.010 0.000 0.927 546 G HN -0.640 7.591 8.290 -0.005 0.056 0.530 547 E N -0.411 119.785 120.200 -0.008 0.000 2.441 547 E HA 0.068 4.408 4.350 -0.018 0.000 0.207 547 E C 1.806 178.406 176.600 -0.000 0.000 0.803 547 E CA 0.207 56.601 56.400 -0.009 0.000 1.240 547 E CB 1.280 30.976 29.700 -0.007 0.000 1.233 547 E HN -0.539 7.712 8.360 -0.003 0.108 0.590 548 I N 0.864 121.438 120.570 0.007 0.000 2.454 548 I HA -0.340 3.841 4.170 0.017 0.000 0.254 548 I C 1.308 177.443 176.117 0.030 0.000 1.156 548 I CA 3.693 65.003 61.300 0.017 0.000 1.433 548 I CB -0.449 37.560 38.000 0.016 0.000 1.082 548 I HN -0.503 7.710 8.210 0.005 0.000 0.432 549 V N -2.539 117.391 119.914 0.025 0.000 2.469 549 V HA -0.481 3.675 4.120 0.060 0.000 0.251 549 V C 1.311 177.449 176.094 0.073 0.000 1.064 549 V CA 3.539 65.866 62.300 0.045 0.000 1.066 549 V CB -0.797 31.039 31.823 0.023 0.000 0.667 549 V HN -0.363 7.801 8.190 0.013 0.033 0.461 550 A N -0.089 122.749 122.820 0.030 0.000 1.897 550 A HA -0.218 4.095 4.320 -0.012 0.000 0.215 550 A C 1.838 179.490 177.584 0.114 0.000 1.181 550 A CA 3.238 55.293 52.037 0.029 0.000 0.620 550 A CB -0.801 18.182 19.000 -0.028 0.000 0.821 550 A HN -0.425 7.597 8.150 0.008 0.133 0.443 551 V N 0.185 120.145 119.914 0.076 0.000 2.220 551 V HA -0.525 3.635 4.120 0.068 0.000 0.246 551 V C 1.913 178.061 176.094 0.090 0.000 1.049 551 V CA 4.368 66.710 62.300 0.071 0.000 1.003 551 V CB -0.296 31.553 31.823 0.043 0.000 0.634 551 V HN -0.863 7.269 8.190 0.051 0.088 0.444 552 I N -0.898 119.722 120.570 0.084 0.000 2.264 552 I HA -0.529 3.664 4.170 0.040 0.000 0.248 552 I C 1.213 177.381 176.117 0.086 0.000 1.111 552 I CA 3.225 64.566 61.300 0.067 0.000 1.382 552 I CB -0.237 37.797 38.000 0.055 0.000 1.060 552 I HN -0.720 7.535 8.210 0.074 0.000 0.418 553 F N 0.733 120.680 119.950 -0.005 0.000 2.026 553 F HA -0.431 4.092 4.527 -0.007 0.000 0.296 553 F C 1.485 177.281 175.800 -0.008 0.000 1.133 553 F CA 4.002 61.998 58.000 -0.006 0.000 1.188 553 F CB -0.017 38.979 39.000 -0.006 0.000 0.968 553 F HN -0.488 7.878 8.300 0.266 0.094 0.476 554 G N -3.536 105.448 108.800 0.307 0.000 2.484 554 G HA2 -0.365 3.646 3.960 0.085 0.000 0.218 554 G HA3 -0.365 3.718 3.960 0.205 0.000 0.218 554 G C 0.143 175.056 174.900 0.022 0.000 1.130 554 G CA 1.613 46.804 45.100 0.152 0.000 0.784 554 G HN -0.095 8.452 8.290 0.429 0.000 0.543 555 L N 1.192 122.429 121.223 0.023 0.000 1.973 555 L HA -0.172 4.171 4.340 0.005 0.000 0.208 555 L C 1.510 178.358 176.870 -0.038 0.000 1.073 555 L CA 3.099 57.939 54.840 -0.001 0.000 0.746 555 L CB -0.069 41.997 42.059 0.012 0.000 0.891 555 L HN -0.115 8.022 8.230 0.061 0.130 0.433 556 L N -1.910 119.276 121.223 -0.062 0.000 2.005 556 L HA -0.281 4.024 4.340 -0.058 0.000 0.207 556 L C 2.505 179.299 176.870 -0.125 0.000 1.072 556 L CA 3.085 57.875 54.840 -0.083 0.000 0.744 556 L CB -1.280 40.727 42.059 -0.086 0.000 0.895 556 L HN -0.101 8.097 8.230 -0.053 0.000 0.433 557 L N -3.840 117.253 121.223 -0.216 0.000 2.187 557 L HA -0.333 3.874 4.340 -0.222 0.000 0.213 557 L C 2.573 179.347 176.870 -0.159 0.000 1.100 557 L CA 2.756 57.439 54.840 -0.261 0.000 0.765 557 L CB -1.151 40.593 42.059 -0.525 0.000 0.904 557 L HN -0.187 7.884 8.230 -0.264 0.000 0.437 558 G N -1.535 107.200 108.800 -0.109 0.000 2.394 558 G HA2 -0.297 3.632 3.960 -0.052 0.000 0.214 558 G HA3 -0.297 3.778 3.960 -0.033 -0.134 0.214 558 G C 0.377 175.248 174.900 -0.048 0.000 1.176 558 G CA 1.617 46.683 45.100 -0.057 0.000 0.786 558 G HN -0.299 7.708 8.290 -0.111 0.216 0.533 559 A N 1.960 124.752 122.820 -0.046 0.000 1.858 559 A HA -0.235 4.071 4.320 -0.024 0.000 0.216 559 A C 1.901 179.460 177.584 -0.041 0.000 1.190 559 A CA 3.003 55.020 52.037 -0.034 0.000 0.617 559 A CB -0.708 18.276 19.000 -0.028 0.000 0.827 559 A HN -0.333 7.786 8.150 -0.051 0.000 0.443 560 A N -1.576 121.211 122.820 -0.057 0.000 1.883 560 A HA -0.279 4.015 4.320 -0.043 0.000 0.217 560 A C 2.030 179.570 177.584 -0.073 0.000 1.186 560 A CA 2.929 54.929 52.037 -0.060 0.000 0.624 560 A CB -0.668 18.287 19.000 -0.075 0.000 0.822 560 A HN -0.219 7.892 8.150 -0.066 0.000 0.444 561 L N -1.163 120.009 121.223 -0.085 0.000 1.976 561 L HA -0.241 4.030 4.340 -0.116 0.000 0.209 561 L C 1.606 178.431 176.870 -0.075 0.000 1.071 561 L CA 2.586 57.370 54.840 -0.093 0.000 0.746 561 L CB -0.369 41.638 42.059 -0.087 0.000 0.890 561 L HN -0.615 7.561 8.230 -0.090 0.000 0.432 562 L N -1.256 119.937 121.223 -0.050 0.000 1.971 562 L HA -0.385 3.937 4.340 -0.029 0.000 0.215 562 L C 1.863 178.721 176.870 -0.020 0.000 1.072 562 L CA 3.301 58.123 54.840 -0.030 0.000 0.758 562 L CB -0.764 41.284 42.059 -0.018 0.000 0.889 562 L HN 0.029 8.122 8.230 -0.050 0.107 0.433 563 L N -2.242 118.971 121.223 -0.015 0.000 2.081 563 L HA -0.400 3.949 4.340 0.015 0.000 0.212 563 L C 2.046 178.928 176.870 0.021 0.000 1.080 563 L CA 3.333 58.177 54.840 0.006 0.000 0.754 563 L CB -0.651 41.411 42.059 0.004 0.000 0.893 563 L HN 0.275 8.388 8.230 -0.022 0.104 0.433 564 G N -1.148 107.636 108.800 -0.027 0.000 2.433 564 G HA2 -0.358 3.613 3.960 0.020 0.000 0.216 564 G HA3 -0.358 3.484 3.960 -0.196 0.000 0.216 564 G C 1.408 176.272 174.900 -0.060 0.000 1.186 564 G CA 2.194 47.248 45.100 -0.077 0.000 0.779 564 G HN -0.316 7.838 8.290 -0.050 0.106 0.543 565 I N 2.482 123.004 120.570 -0.081 0.000 2.315 565 I HA -0.337 3.811 4.170 -0.036 0.000 0.248 565 I C 2.150 178.311 176.117 0.073 0.000 1.117 565 I CA 1.624 62.912 61.300 -0.019 0.000 1.404 565 I CB -0.943 37.036 38.000 -0.034 0.000 1.071 565 I HN -0.262 7.893 8.210 -0.092 0.000 0.419 566 L N -1.624 119.633 121.223 0.055 0.000 2.079 566 L HA -0.394 3.976 4.340 0.049 0.000 0.210 566 L C 2.417 179.342 176.870 0.091 0.000 1.081 566 L CA 3.476 58.352 54.840 0.060 0.000 0.752 566 L CB -0.582 41.499 42.059 0.038 0.000 0.896 566 L HN 0.115 8.350 8.230 0.028 0.012 0.433 567 V N -1.087 118.914 119.914 0.145 0.000 2.346 567 V HA -0.456 3.715 4.120 0.085 0.000 0.244 567 V C 1.949 178.152 176.094 0.180 0.000 1.037 567 V CA 4.093 66.486 62.300 0.154 0.000 1.029 567 V CB 0.127 32.062 31.823 0.186 0.000 0.663 567 V HN -0.490 7.691 8.190 0.154 0.101 0.454 568 F N -1.442 118.505 119.950 -0.005 0.000 2.408 568 F HA -0.317 4.208 4.527 -0.004 0.000 0.300 568 F C 2.264 178.063 175.800 -0.003 0.000 1.090 568 F CA 2.667 60.665 58.000 -0.004 0.000 1.427 568 F CB -0.884 38.114 39.000 -0.004 0.000 1.070 568 F HN -0.055 8.620 8.300 0.625 0.000 0.549 569 R N -0.817 119.784 120.500 0.167 0.000 2.103 569 R HA -0.263 4.133 4.340 0.093 0.000 0.234 569 R C 0.754 177.083 176.300 0.049 0.000 1.132 569 R CA 2.541 58.695 56.100 0.090 0.000 0.925 569 R CB 0.220 30.558 30.300 0.064 0.000 0.842 569 R HN -0.354 7.869 8.270 0.182 0.157 0.430 570 S N -5.596 110.122 115.700 0.029 0.000 3.041 570 S HA 0.061 4.528 4.470 -0.004 0.000 0.244 570 S C -0.772 173.823 174.600 -0.009 0.000 0.837 570 S CA 0.525 58.728 58.200 0.005 0.000 1.206 570 S CB 0.525 63.729 63.200 0.007 0.000 1.218 570 S HN -0.241 8.092 8.310 0.038 0.000 0.591 571 R N -0.262 120.231 120.500 -0.011 0.000 2.509 571 R HA 0.132 4.461 4.340 -0.019 0.000 0.300 571 R C -0.314 175.950 176.300 -0.060 0.000 0.985 571 R CA -0.562 55.526 56.100 -0.020 0.000 1.092 571 R CB 0.677 30.980 30.300 0.003 0.000 1.237 571 R HN 0.179 8.451 8.270 0.002 0.000 0.546 572 R N -0.188 120.250 120.500 -0.104 0.000 2.734 572 R HA 0.013 4.212 4.340 -0.236 0.000 0.266 572 R C -1.054 175.175 176.300 -0.119 0.000 1.044 572 R CA 0.474 56.467 56.100 -0.178 0.000 1.128 572 R CB 0.197 30.358 30.300 -0.231 0.000 1.010 572 R HN -0.277 7.871 8.270 -0.086 0.070 0.461 573 A N 0.000 122.745 122.820 -0.125 0.000 0.000 573 A HA 0.000 4.281 4.320 -0.065 0.000 0.000 573 A CA 0.000 51.988 52.037 -0.082 0.000 0.000 573 A CB 0.000 18.961 19.000 -0.064 0.000 0.000 573 A HN 0.000 8.051 8.150 -0.166 0.000 0.000