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 3lk4_1_L DATA FIRST_RESID 475 DATA SEQUENCE VNFDDIASSE NLLHLTANRP KMPGRRLPG 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 475 V HA 0.000 nan 4.120 nan 0.000 0.244 475 V C 0.000 175.946 176.094 -0.247 0.000 1.182 475 V CA 0.000 62.209 62.300 -0.151 0.000 1.235 475 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 476 N N 4.012 122.615 118.700 -0.163 0.000 2.362 476 N HA 0.616 5.356 4.740 0.000 0.000 0.298 476 N C -0.172 175.327 175.510 -0.019 0.000 1.048 476 N CA -0.758 52.208 53.050 -0.141 0.000 0.858 476 N CB 1.581 40.040 38.487 -0.046 0.000 1.218 476 N HN 0.653 nan 8.380 nan 0.000 0.488 477 F N 0.498 120.449 119.950 0.002 0.000 2.446 477 F HA 0.173 4.700 4.527 0.000 0.000 0.292 477 F C 1.576 177.377 175.800 0.002 0.000 1.096 477 F CA 0.067 58.069 58.000 0.002 0.000 1.438 477 F CB -0.125 38.877 39.000 0.002 0.000 1.107 477 F HN 0.447 nan 8.300 nan 0.000 0.546 478 D N 0.173 120.684 120.400 0.184 0.000 2.351 478 D HA -0.173 4.467 4.640 0.000 0.000 0.216 478 D C 1.988 178.336 176.300 0.079 0.000 0.968 478 D CA 0.785 54.847 54.000 0.103 0.000 0.899 478 D CB -0.338 40.502 40.800 0.067 0.000 0.907 478 D HN 0.300 nan 8.370 nan 0.000 0.514 479 D N 0.218 120.672 120.400 0.089 0.000 2.104 479 D HA -0.105 4.535 4.640 0.000 0.000 0.194 479 D C 0.546 176.885 176.300 0.065 0.000 0.994 479 D CA 0.488 54.529 54.000 0.067 0.000 0.830 479 D CB 0.237 41.079 40.800 0.070 0.000 0.959 479 D HN 0.209 nan 8.370 nan 0.000 0.452 480 I N 1.552 122.174 120.570 0.088 0.000 2.406 480 I HA 0.150 4.320 4.170 0.000 0.000 0.293 480 I C 0.273 176.410 176.117 0.034 0.000 1.101 480 I CA -0.365 60.969 61.300 0.057 0.000 1.334 480 I CB 0.978 39.010 38.000 0.053 0.000 1.421 480 I HN -0.053 nan 8.210 nan 0.000 0.513 481 A N 4.952 127.787 122.820 0.024 0.000 2.374 481 A HA 0.853 5.173 4.320 0.000 0.000 0.317 481 A C -0.376 177.214 177.584 0.009 0.000 1.094 481 A CA -0.513 51.533 52.037 0.016 0.000 0.765 481 A CB 1.982 20.992 19.000 0.017 0.000 1.268 481 A HN 0.538 nan 8.150 nan 0.000 0.438 482 S N 0.302 116.005 115.700 0.005 0.000 2.581 482 S HA 0.327 4.797 4.470 0.000 0.000 0.306 482 S C -0.881 173.719 174.600 0.001 0.000 1.080 482 S CA -0.062 58.140 58.200 0.004 0.000 0.925 482 S CB 1.062 64.266 63.200 0.007 0.000 1.128 482 S HN 1.520 nan 8.310 nan 0.000 0.451 483 S N 3.386 119.086 115.700 -0.000 0.000 2.503 483 S HA 0.176 4.646 4.470 0.000 0.000 0.317 483 S C 0.090 174.692 174.600 0.004 0.000 1.162 483 S CA -0.177 58.025 58.200 0.002 0.000 1.124 483 S CB -0.205 62.998 63.200 0.005 0.000 1.207 483 S HN 0.651 nan 8.310 nan 0.000 0.538 484 E N 5.131 125.331 120.200 -0.001 0.000 2.070 484 E HA 0.058 4.408 4.350 0.000 0.000 0.282 484 E C -0.193 176.400 176.600 -0.012 0.000 1.104 484 E CA -0.575 55.822 56.400 -0.005 0.000 0.876 484 E CB 0.220 29.915 29.700 -0.009 0.000 1.055 484 E HN 0.605 nan 8.360 nan 0.000 0.401 485 N N 3.580 122.277 118.700 -0.005 0.000 2.395 485 N HA 0.000 4.740 4.740 0.000 0.000 0.246 485 N C 0.142 175.596 175.510 -0.094 0.000 1.246 485 N CA 0.265 53.310 53.050 -0.010 0.000 0.879 485 N CB 0.481 39.002 38.487 0.056 0.000 1.098 485 N HN 0.457 nan 8.380 nan 0.000 0.444 486 L N 1.196 122.336 121.223 -0.139 0.000 2.476 486 L HA 0.102 4.442 4.340 0.000 0.000 0.264 486 L C 0.517 177.084 176.870 -0.505 0.000 1.224 486 L CA -0.576 54.126 54.840 -0.230 0.000 0.821 486 L CB 0.181 42.145 42.059 -0.158 0.000 1.101 486 L HN 0.178 nan 8.230 nan 0.000 0.488 487 L N 1.488 122.495 121.223 -0.360 0.000 2.349 487 L HA 0.215 4.555 4.340 0.000 0.000 0.275 487 L C -0.032 176.611 176.870 -0.379 0.000 1.115 487 L CA 0.073 54.703 54.840 -0.349 0.000 0.820 487 L CB 0.225 42.196 42.059 -0.148 0.000 1.135 487 L HN 0.456 nan 8.230 nan 0.000 0.445 488 H N 5.206 124.275 119.070 -0.003 0.000 2.673 488 H HA 0.244 4.800 4.556 0.000 0.000 0.293 488 H C 1.028 176.354 175.328 -0.003 0.000 1.065 488 H CA -0.419 55.627 56.048 -0.003 0.000 1.236 488 H CB 1.483 31.243 29.762 -0.004 0.000 1.389 488 H HN 0.538 nan 8.280 nan 0.000 0.481 489 L N 1.550 122.828 121.223 0.092 0.000 2.201 489 L HA -0.132 4.208 4.340 0.000 0.000 0.212 489 L C 2.331 179.231 176.870 0.050 0.000 1.105 489 L CA 1.552 56.422 54.840 0.051 0.000 0.775 489 L CB -0.140 41.937 42.059 0.030 0.000 0.913 489 L HN 0.531 nan 8.230 nan 0.000 0.440 490 T N -3.599 110.990 114.554 0.058 0.000 3.085 490 T HA 0.048 4.398 4.350 0.000 0.000 0.263 490 T C 1.825 176.541 174.700 0.027 0.000 1.127 490 T CA 0.624 62.743 62.100 0.032 0.000 1.103 490 T CB -0.028 68.851 68.868 0.020 0.000 0.921 490 T HN 0.267 nan 8.240 nan 0.000 0.510 491 A N 2.034 124.882 122.820 0.047 0.000 2.015 491 A HA 0.010 4.330 4.320 0.000 0.000 0.219 491 A C 2.245 179.843 177.584 0.024 0.000 1.163 491 A CA 1.037 53.094 52.037 0.033 0.000 0.646 491 A CB -0.474 18.564 19.000 0.064 0.000 0.806 491 A HN 0.535 nan 8.150 nan 0.000 0.448 492 N N -0.506 118.210 118.700 0.026 0.000 2.203 492 N HA 0.081 4.821 4.740 0.000 0.000 0.207 492 N C -0.302 175.215 175.510 0.012 0.000 1.130 492 N CA -0.091 52.969 53.050 0.018 0.000 0.861 492 N CB 0.358 38.856 38.487 0.019 0.000 1.005 492 N HN 0.479 nan 8.380 nan 0.000 0.507 493 R N 1.548 122.055 120.500 0.011 0.000 2.738 493 R HA 0.182 4.522 4.340 0.000 0.000 0.268 493 R C -2.114 174.189 176.300 0.005 0.000 1.062 493 R CA -0.988 55.117 56.100 0.007 0.000 1.158 493 R CB -0.390 29.913 30.300 0.006 0.000 1.046 493 R HN 0.069 nan 8.270 nan 0.000 0.493 494 P HA -0.027 nan 4.420 nan 0.000 0.262 494 P C -1.130 176.171 177.300 0.001 0.000 1.182 494 P CA 0.234 63.336 63.100 0.002 0.000 0.761 494 P CB 0.555 32.256 31.700 0.002 0.000 0.795 495 K N 2.742 123.142 120.400 0.001 0.000 2.123 495 K HA 0.533 4.853 4.320 0.000 0.000 0.259 495 K C 0.218 176.817 176.600 -0.001 0.000 0.960 495 K CA -0.485 55.802 56.287 -0.001 0.000 0.872 495 K CB 1.198 33.697 32.500 -0.001 0.000 1.079 495 K HN 0.432 nan 8.250 nan 0.000 0.440 496 M N 4.701 124.300 119.600 -0.001 0.000 2.131 496 M HA 0.279 4.759 4.480 0.000 0.000 0.345 496 M C -2.256 174.043 176.300 -0.002 0.000 1.060 496 M CA -1.883 53.416 55.300 -0.001 0.000 1.011 496 M CB 0.692 33.291 32.600 -0.002 0.000 1.328 496 M HN 0.450 nan 8.290 nan 0.000 0.396 497 P HA 0.292 nan 4.420 nan 0.000 0.274 497 P C 0.159 177.458 177.300 -0.002 0.000 1.246 497 P CA 0.308 63.406 63.100 -0.002 0.000 0.795 497 P CB 0.569 32.268 31.700 -0.001 0.000 1.006 498 G N 0.812 109.611 108.800 -0.002 0.000 2.353 498 G HA2 -0.213 3.747 3.960 0.000 0.000 0.294 498 G HA3 -0.213 3.747 3.960 0.000 0.000 0.294 498 G C -0.204 174.694 174.900 -0.002 0.000 1.077 498 G CA -0.285 44.814 45.100 -0.002 0.000 1.098 498 G HN 0.697 nan 8.290 nan 0.000 0.511 499 R N -0.976 119.523 120.500 -0.003 0.000 2.686 499 R HA 0.622 4.962 4.340 0.000 0.000 0.286 499 R C 0.293 176.591 176.300 -0.003 0.000 0.969 499 R CA -1.190 54.908 56.100 -0.003 0.000 0.898 499 R CB 1.199 31.497 30.300 -0.003 0.000 1.183 499 R HN 0.206 nan 8.270 nan 0.000 0.456 500 R N 1.464 121.962 120.500 -0.003 0.000 2.537 500 R HA 0.143 4.483 4.340 0.000 0.000 0.280 500 R C -0.125 176.173 176.300 -0.003 0.000 1.058 500 R CA 0.073 56.172 56.100 -0.003 0.000 1.057 500 R CB 0.178 30.476 30.300 -0.003 0.000 0.973 500 R HN 0.408 nan 8.270 nan 0.000 0.438 501 L N 4.286 125.506 121.223 -0.004 0.000 2.472 501 L HA 0.291 4.631 4.340 0.000 0.000 0.260 501 L C -1.398 175.469 176.870 -0.004 0.000 1.209 501 L CA -1.712 53.126 54.840 -0.004 0.000 0.817 501 L CB 0.077 42.133 42.059 -0.005 0.000 1.106 501 L HN 0.506 nan 8.230 nan 0.000 0.479 502 P HA 0.171 nan 4.420 nan 0.000 0.272 502 P C -0.077 177.220 177.300 -0.004 0.000 1.240 502 P CA -0.417 62.680 63.100 -0.004 0.000 0.791 502 P CB 0.407 32.105 31.700 -0.005 0.000 0.978 503 G N 0.000 108.798 108.800 -0.003 0.000 0.000 503 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 503 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 503 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 503 G HN 0.000 nan 8.290 nan 0.000 0.000