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 2k9y_1_B DATA FIRST_RESID 523 DATA SEQUENCE EFQTLSPEGS GNLAVIGGVA VGVVLLLVLA GVGFFIHRRR K 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 523 E HA 0.000 4.287 4.350 -0.106 0.000 0.291 523 E C 0.000 176.497 176.600 -0.172 0.000 1.382 523 E CA 0.000 56.304 56.400 -0.159 0.000 0.976 523 E CB 0.000 29.524 29.700 -0.294 0.000 0.812 524 F N 2.302 122.252 119.950 0.000 0.000 2.504 524 F HA 0.016 4.544 4.527 0.001 0.000 0.369 524 F C 0.121 175.921 175.800 0.000 0.000 1.082 524 F CA 0.612 58.612 58.000 0.001 0.000 1.216 524 F CB 0.312 39.312 39.000 0.000 0.000 1.108 524 F HN -0.269 8.061 8.300 0.050 0.000 0.554 525 Q N 1.952 121.867 119.800 0.191 0.000 2.991 525 Q HA 0.283 4.684 4.340 0.101 0.000 0.322 525 Q C -1.607 174.449 176.000 0.092 0.000 0.978 525 Q CA -0.947 54.920 55.803 0.107 0.000 0.787 525 Q CB 2.730 31.503 28.738 0.058 0.000 1.492 525 Q HN 0.059 8.453 8.270 0.207 0.000 0.498 526 T N -1.920 112.668 114.554 0.057 0.000 2.713 526 T HA -0.285 4.085 4.350 0.032 0.000 0.482 526 T C -1.323 173.401 174.700 0.041 0.000 0.789 526 T CA 0.390 62.516 62.100 0.043 0.000 2.526 526 T CB -0.614 68.278 68.868 0.041 0.000 1.658 526 T HN -0.046 8.222 8.240 0.048 0.000 0.523 527 L N -0.488 120.753 121.223 0.029 0.000 2.365 527 L HA 0.487 4.835 4.340 0.013 0.000 0.273 527 L C -0.265 176.609 176.870 0.007 0.000 1.000 527 L CA -0.935 53.914 54.840 0.015 0.000 0.819 527 L CB 1.743 43.807 42.059 0.008 0.000 1.284 527 L HN -0.509 7.738 8.230 0.027 0.000 0.418 528 S N 2.826 118.527 115.700 0.001 0.000 2.585 528 S HA 0.227 4.699 4.470 0.003 0.000 0.273 528 S C -0.275 174.323 174.600 -0.003 0.000 1.339 528 S CA -1.597 56.603 58.200 -0.000 0.000 1.028 528 S CB 0.606 63.805 63.200 -0.002 0.000 0.906 528 S HN 0.190 8.500 8.310 -0.001 0.000 0.528 529 P HA 0.097 4.515 4.420 -0.003 0.000 0.226 529 P C -1.589 175.707 177.300 -0.006 0.000 1.153 529 P CA 0.640 63.739 63.100 -0.003 0.000 0.777 529 P CB 0.293 31.992 31.700 -0.001 0.000 0.794 530 E N -2.074 118.122 120.200 -0.007 0.000 2.367 530 E HA 0.158 4.502 4.350 -0.010 0.000 0.292 530 E C -1.481 175.113 176.600 -0.010 0.000 0.900 530 E CA -0.623 55.772 56.400 -0.008 0.000 0.807 530 E CB 1.054 30.750 29.700 -0.006 0.000 1.337 530 E HN -0.460 7.843 8.360 -0.005 0.054 0.394 531 G N 2.076 110.867 108.800 -0.014 0.000 2.590 531 G HA2 0.309 4.262 3.960 -0.012 0.000 0.310 531 G HA3 0.309 4.258 3.960 -0.019 0.000 0.310 531 G C 0.149 175.039 174.900 -0.016 0.000 1.347 531 G CA -0.286 44.805 45.100 -0.015 0.000 0.963 531 G HN 0.215 8.495 8.290 -0.016 0.000 0.494 532 S N 2.734 118.426 115.700 -0.013 0.000 2.704 532 S HA 0.031 4.493 4.470 -0.014 0.000 0.241 532 S C -0.340 174.251 174.600 -0.015 0.000 1.264 532 S CA 0.348 58.540 58.200 -0.013 0.000 1.236 532 S CB -0.860 62.335 63.200 -0.009 0.000 0.928 532 S HN 0.469 8.772 8.310 -0.011 0.000 0.492 533 G N 0.420 109.208 108.800 -0.020 0.000 5.602 533 G HA2 0.268 4.216 3.960 -0.019 0.000 0.197 533 G HA3 0.268 4.216 3.960 -0.021 0.000 0.197 533 G C -0.619 174.262 174.900 -0.033 0.000 0.705 533 G CA 0.570 45.656 45.100 -0.023 0.000 0.662 533 G HN -0.518 7.674 8.290 -0.023 0.084 0.365 534 N N 1.112 119.791 118.700 -0.035 0.000 2.309 534 N HA -0.216 4.488 4.740 -0.060 0.000 0.182 534 N C 0.970 176.452 175.510 -0.047 0.000 1.018 534 N CA 2.308 55.329 53.050 -0.047 0.000 0.876 534 N CB -0.044 38.418 38.487 -0.042 0.000 0.972 534 N HN 0.132 8.494 8.380 -0.029 0.000 0.434 535 L N -3.683 117.519 121.223 -0.034 0.000 2.341 535 L HA -0.001 4.320 4.340 -0.032 0.000 0.214 535 L C 1.451 178.304 176.870 -0.028 0.000 1.115 535 L CA 0.976 55.798 54.840 -0.029 0.000 0.820 535 L CB -1.042 41.005 42.059 -0.021 0.000 0.944 535 L HN -0.279 7.901 8.230 -0.029 0.032 0.452 536 A N 0.868 123.670 122.820 -0.029 0.000 1.933 536 A HA -0.246 4.063 4.320 -0.017 0.000 0.218 536 A C 1.680 179.247 177.584 -0.029 0.000 1.175 536 A CA 2.990 55.012 52.037 -0.024 0.000 0.628 536 A CB -0.819 18.169 19.000 -0.021 0.000 0.814 536 A HN -0.597 7.373 8.150 -0.030 0.162 0.444 537 V N -1.987 117.898 119.914 -0.049 0.000 2.660 537 V HA -0.490 3.595 4.120 -0.058 0.000 0.257 537 V C 1.504 177.571 176.094 -0.045 0.000 1.088 537 V CA 3.476 65.735 62.300 -0.067 0.000 1.106 537 V CB -0.757 30.989 31.823 -0.128 0.000 0.686 537 V HN -0.486 7.655 8.190 -0.055 0.016 0.481 538 I N -0.554 119.995 120.570 -0.035 0.000 2.099 538 I HA -0.514 3.643 4.170 -0.022 0.000 0.239 538 I C 1.673 177.786 176.117 -0.008 0.000 1.066 538 I CA 4.244 65.531 61.300 -0.020 0.000 1.324 538 I CB -0.875 37.114 38.000 -0.017 0.000 1.037 538 I HN -0.505 7.521 8.210 -0.037 0.161 0.401 539 G N -1.746 107.050 108.800 -0.006 0.000 2.418 539 G HA2 -0.350 3.612 3.960 0.003 0.000 0.217 539 G HA3 -0.350 3.611 3.960 0.000 0.000 0.217 539 G C 1.512 176.417 174.900 0.008 0.000 1.158 539 G CA 1.961 47.062 45.100 0.001 0.000 0.771 539 G HN -0.393 7.891 8.290 -0.010 0.000 0.545 540 G N 1.727 110.531 108.800 0.007 0.000 2.491 540 G HA2 -0.361 3.612 3.960 0.021 0.000 0.218 540 G HA3 -0.361 3.611 3.960 0.020 0.000 0.218 540 G C 1.581 176.501 174.900 0.033 0.000 1.180 540 G CA 1.806 46.918 45.100 0.020 0.000 0.774 540 G HN -0.515 7.774 8.290 -0.001 0.000 0.562 541 V N 2.758 122.692 119.914 0.033 0.000 2.302 541 V HA -0.444 3.717 4.120 0.067 0.000 0.243 541 V C 1.662 177.776 176.094 0.034 0.000 1.036 541 V CA 3.449 65.778 62.300 0.049 0.000 1.020 541 V CB -0.107 31.749 31.823 0.054 0.000 0.657 541 V HN -0.483 7.717 8.190 0.017 0.000 0.453 542 A N -0.237 122.596 122.820 0.021 0.000 1.869 542 A HA -0.378 3.952 4.320 0.017 0.000 0.218 542 A C 1.944 179.538 177.584 0.017 0.000 1.203 542 A CA 3.522 55.569 52.037 0.016 0.000 0.638 542 A CB -1.009 17.997 19.000 0.009 0.000 0.831 542 A HN 0.144 8.303 8.150 0.016 0.000 0.450 543 V N -2.001 117.922 119.914 0.016 0.000 2.287 543 V HA -0.566 3.562 4.120 0.014 0.000 0.248 543 V C 1.895 178.001 176.094 0.020 0.000 1.053 543 V CA 4.776 67.085 62.300 0.016 0.000 1.027 543 V CB -0.236 31.595 31.823 0.014 0.000 0.646 543 V HN 0.123 8.210 8.190 0.014 0.111 0.447 544 G N -1.752 107.062 108.800 0.025 0.000 2.469 544 G HA2 -0.350 3.625 3.960 0.025 0.000 0.220 544 G HA3 -0.350 3.698 3.960 0.034 -0.067 0.220 544 G C 1.243 176.158 174.900 0.026 0.000 1.136 544 G CA 2.195 47.312 45.100 0.028 0.000 0.759 544 G HN -0.643 7.663 8.290 0.026 0.000 0.562 545 V N 2.626 122.555 119.914 0.025 0.000 2.358 545 V HA -0.512 3.621 4.120 0.022 0.000 0.246 545 V C 1.788 177.893 176.094 0.018 0.000 1.047 545 V CA 3.901 66.214 62.300 0.022 0.000 1.035 545 V CB -0.082 31.753 31.823 0.021 0.000 0.658 545 V HN -0.154 7.939 8.190 0.026 0.112 0.452 546 V N -0.011 119.913 119.914 0.017 0.000 2.233 546 V HA -0.538 3.591 4.120 0.015 0.000 0.247 546 V C 2.042 178.147 176.094 0.018 0.000 1.050 546 V CA 4.138 66.448 62.300 0.016 0.000 1.010 546 V CB -0.993 30.839 31.823 0.014 0.000 0.637 546 V HN -0.714 7.403 8.190 0.017 0.083 0.444 547 L N -2.313 118.921 121.223 0.019 0.000 2.013 547 L HA -0.415 3.937 4.340 0.020 0.000 0.212 547 L C 2.486 179.369 176.870 0.022 0.000 1.073 547 L CA 3.199 58.050 54.840 0.020 0.000 0.753 547 L CB -0.822 41.249 42.059 0.019 0.000 0.890 547 L HN -0.662 7.579 8.230 0.018 0.000 0.432 548 L N -1.683 119.553 121.223 0.022 0.000 2.079 548 L HA -0.327 4.027 4.340 0.024 0.000 0.210 548 L C 2.158 179.043 176.870 0.024 0.000 1.081 548 L CA 2.796 57.650 54.840 0.022 0.000 0.752 548 L CB -0.975 41.096 42.059 0.020 0.000 0.896 548 L HN -0.637 7.606 8.230 0.021 0.000 0.433 549 L N -1.371 119.865 121.223 0.022 0.000 2.083 549 L HA -0.428 3.923 4.340 0.019 0.000 0.209 549 L C 1.912 178.800 176.870 0.030 0.000 1.083 549 L CA 3.279 58.132 54.840 0.021 0.000 0.752 549 L CB -0.245 41.824 42.059 0.016 0.000 0.899 549 L HN -0.053 8.078 8.230 0.020 0.111 0.433 550 V N -0.348 119.585 119.914 0.032 0.000 2.244 550 V HA -0.490 3.658 4.120 0.046 0.000 0.244 550 V C 1.976 178.098 176.094 0.047 0.000 1.042 550 V CA 4.701 67.025 62.300 0.040 0.000 1.006 550 V CB -0.430 31.413 31.823 0.033 0.000 0.641 550 V HN -0.606 7.495 8.190 0.027 0.105 0.446 551 L N -1.722 119.525 121.223 0.039 0.000 2.043 551 L HA -0.476 3.887 4.340 0.039 0.000 0.212 551 L C 2.069 178.973 176.870 0.056 0.000 1.075 551 L CA 2.701 57.567 54.840 0.042 0.000 0.752 551 L CB -1.874 40.207 42.059 0.036 0.000 0.891 551 L HN -0.633 7.617 8.230 0.034 0.000 0.432 552 A N -2.471 120.381 122.820 0.054 0.000 1.824 552 A HA -0.290 4.071 4.320 0.068 0.000 0.215 552 A C 2.240 179.881 177.584 0.095 0.000 1.209 552 A CA 3.109 55.184 52.037 0.063 0.000 0.614 552 A CB -0.858 18.166 19.000 0.040 0.000 0.852 552 A HN -0.030 8.135 8.150 0.044 0.011 0.447 553 G N -1.663 107.189 108.800 0.085 0.000 2.514 553 G HA2 -0.375 3.665 3.960 0.133 0.000 0.217 553 G HA3 -0.375 3.636 3.960 0.084 0.000 0.217 553 G C 1.427 176.444 174.900 0.196 0.000 1.198 553 G CA 2.047 47.220 45.100 0.122 0.000 0.780 553 G HN -0.402 7.924 8.290 0.060 0.000 0.565 554 V N 0.739 120.743 119.914 0.150 0.000 2.867 554 V HA -0.417 3.820 4.120 0.195 0.000 0.260 554 V C 1.101 177.210 176.094 0.026 0.000 1.099 554 V CA 2.425 64.796 62.300 0.118 0.000 1.122 554 V CB -0.449 31.414 31.823 0.068 0.000 0.708 554 V HN 0.093 8.350 8.190 0.112 0.000 0.490 555 G N -0.427 108.405 108.800 0.054 0.000 2.394 555 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.214 555 G HA3 -0.166 3.967 3.960 0.084 -0.122 0.214 555 G C 0.007 174.850 174.900 -0.094 0.000 1.176 555 G CA 1.531 46.644 45.100 0.023 0.000 0.786 555 G HN -0.437 7.708 8.290 0.094 0.201 0.533 556 F N 0.778 120.661 119.950 -0.111 0.000 2.582 556 F HA 0.138 4.501 4.527 -0.273 0.000 0.290 556 F C 0.846 176.579 175.800 -0.112 0.000 1.115 556 F CA 0.474 58.395 58.000 -0.131 0.000 1.445 556 F CB 2.170 41.209 39.000 0.065 0.000 1.126 556 F HN -0.653 7.797 8.300 0.250 0.000 0.574 557 F N 1.869 121.705 119.950 -0.190 0.000 2.699 557 F HA -0.174 4.191 4.527 -0.269 0.000 0.298 557 F C 0.358 175.978 175.800 -0.300 0.000 1.154 557 F CA 0.939 58.811 58.000 -0.214 0.000 1.457 557 F CB -0.249 38.728 39.000 -0.038 0.000 1.106 557 F HN 0.463 8.816 8.300 0.255 0.100 0.585 558 I N -0.219 120.063 120.570 -0.479 0.000 3.030 558 I HA -0.190 3.684 4.170 -0.493 0.000 0.270 558 I C -0.621 175.250 176.117 -0.409 0.000 1.211 558 I CA 1.013 62.025 61.300 -0.480 0.000 1.479 558 I CB 0.457 38.245 38.000 -0.353 0.000 1.105 558 I HN -0.389 7.455 8.210 -0.485 0.076 0.447 559 H N -6.351 112.548 119.070 -0.284 0.000 2.904 559 H HA 0.354 4.779 4.556 -0.220 0.000 0.242 559 H C -0.924 174.161 175.328 -0.406 0.000 1.193 559 H CA -2.464 53.426 56.048 -0.263 0.000 0.946 559 H CB -0.387 29.278 29.762 -0.162 0.000 2.135 559 H HN -0.625 6.925 8.280 -0.986 0.138 0.652 560 R N 1.095 121.278 120.500 -0.528 0.000 2.484 560 R HA -0.129 3.373 4.340 -1.398 0.000 0.293 560 R C -0.138 176.029 176.300 -0.221 0.000 1.023 560 R CA 0.762 56.388 56.100 -0.791 0.000 1.037 560 R CB -0.805 29.076 30.300 -0.698 0.000 0.951 560 R HN -0.701 7.256 8.270 -0.523 0.000 0.418 561 R N 0.899 121.359 120.500 -0.067 0.000 3.847 561 R HA -0.397 3.986 4.340 0.073 0.000 0.304 561 R C 0.018 176.317 176.300 -0.002 0.000 1.203 561 R CA 1.483 57.600 56.100 0.030 0.000 0.835 561 R CB -1.770 28.565 30.300 0.058 0.000 1.253 561 R HN 0.498 8.746 8.270 -0.037 0.000 0.516 562 R N -5.966 114.519 120.500 -0.026 0.000 1.804 562 R HA -0.567 3.761 4.340 -0.020 0.000 0.082 562 R C -0.225 176.056 176.300 -0.031 0.000 0.945 562 R CA 3.248 59.335 56.100 -0.022 0.000 1.841 562 R CB -1.390 28.903 30.300 -0.012 0.000 0.352 562 R HN 0.013 8.211 8.270 -0.043 0.046 0.703 563 K N 0.000 120.389 120.400 -0.019 0.000 0.000 563 K HA 0.000 4.300 4.320 -0.034 0.000 0.000 563 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 563 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 563 K HN 0.000 8.225 8.250 -0.009 0.019 0.000