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_X 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 0.000 175.944 176.094 -0.250 0.000 1.182 475 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 475 V CB 0.000 31.733 31.823 -0.150 0.000 1.184 476 N N 4.054 122.653 118.700 -0.169 0.000 2.362 476 N HA 0.613 5.353 4.740 0.000 0.000 0.298 476 N C -0.140 175.349 175.510 -0.035 0.000 1.048 476 N CA -0.770 52.190 53.050 -0.150 0.000 0.858 476 N CB 1.562 40.018 38.487 -0.051 0.000 1.218 476 N HN 0.649 nan 8.380 nan 0.000 0.488 477 F N 0.508 120.459 119.950 0.002 0.000 2.446 477 F HA 0.167 4.694 4.527 0.000 0.000 0.292 477 F C 1.581 177.382 175.800 0.002 0.000 1.096 477 F CA 0.084 58.086 58.000 0.002 0.000 1.438 477 F CB -0.110 38.892 39.000 0.002 0.000 1.107 477 F HN 0.449 nan 8.300 nan 0.000 0.546 478 D N 0.131 120.641 120.400 0.182 0.000 2.351 478 D HA -0.169 4.471 4.640 0.000 0.000 0.216 478 D C 1.992 178.339 176.300 0.079 0.000 0.968 478 D CA 0.761 54.822 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 0.220 120.674 120.400 0.089 0.000 2.104 479 D HA -0.103 4.537 4.640 0.000 0.000 0.194 479 D C 0.542 176.881 176.300 0.066 0.000 0.994 479 D CA 0.486 54.526 54.000 0.067 0.000 0.830 479 D CB 0.250 41.090 40.800 0.068 0.000 0.959 479 D HN 0.208 nan 8.370 nan 0.000 0.452 480 I N 1.553 122.176 120.570 0.089 0.000 2.406 480 I HA 0.157 4.327 4.170 0.000 0.000 0.293 480 I C 0.270 176.409 176.117 0.036 0.000 1.101 480 I CA -0.371 60.964 61.300 0.059 0.000 1.334 480 I CB 1.000 39.034 38.000 0.057 0.000 1.421 480 I HN -0.056 nan 8.210 nan 0.000 0.513 481 A N 4.943 127.778 122.820 0.025 0.000 2.374 481 A HA 0.854 5.174 4.320 0.000 0.000 0.317 481 A C -0.374 177.216 177.584 0.010 0.000 1.094 481 A CA -0.517 51.530 52.037 0.017 0.000 0.765 481 A CB 1.982 20.993 19.000 0.018 0.000 1.268 481 A HN 0.540 nan 8.150 nan 0.000 0.438 482 S N 0.308 116.011 115.700 0.006 0.000 2.581 482 S HA 0.322 4.792 4.470 0.000 0.000 0.306 482 S C -0.864 173.737 174.600 0.002 0.000 1.080 482 S CA -0.062 58.141 58.200 0.005 0.000 0.925 482 S CB 1.054 64.259 63.200 0.008 0.000 1.128 482 S HN 1.520 nan 8.310 nan 0.000 0.451 483 S N 3.400 119.100 115.700 0.001 0.000 2.503 483 S HA 0.166 4.637 4.470 0.000 0.000 0.317 483 S C 0.106 174.709 174.600 0.004 0.000 1.162 483 S CA -0.161 58.041 58.200 0.003 0.000 1.124 483 S CB -0.230 62.973 63.200 0.006 0.000 1.207 483 S HN 0.651 nan 8.310 nan 0.000 0.538 484 E N 5.114 125.313 120.200 -0.000 0.000 2.070 484 E HA 0.055 4.405 4.350 0.000 0.000 0.282 484 E C -0.203 176.390 176.600 -0.011 0.000 1.104 484 E CA -0.571 55.827 56.400 -0.004 0.000 0.876 484 E CB 0.213 29.908 29.700 -0.009 0.000 1.055 484 E HN 0.602 nan 8.360 nan 0.000 0.401 485 N N 3.627 122.323 118.700 -0.006 0.000 2.395 485 N HA -0.003 4.737 4.740 0.000 0.000 0.246 485 N C 0.165 175.619 175.510 -0.093 0.000 1.246 485 N CA 0.264 53.308 53.050 -0.009 0.000 0.879 485 N CB 0.480 39.001 38.487 0.055 0.000 1.098 485 N HN 0.459 nan 8.380 nan 0.000 0.444 486 L N 1.239 122.382 121.223 -0.132 0.000 2.476 486 L HA 0.074 4.414 4.340 0.000 0.000 0.264 486 L C 0.563 177.131 176.870 -0.503 0.000 1.224 486 L CA -0.502 54.204 54.840 -0.223 0.000 0.821 486 L CB 0.155 42.129 42.059 -0.142 0.000 1.101 486 L HN 0.182 nan 8.230 nan 0.000 0.488 487 L N 1.359 122.365 121.223 -0.361 0.000 2.371 487 L HA 0.226 4.566 4.340 0.000 0.000 0.272 487 L C -0.053 176.585 176.870 -0.387 0.000 1.124 487 L CA 0.061 54.688 54.840 -0.356 0.000 0.816 487 L CB 0.293 42.261 42.059 -0.150 0.000 1.129 487 L HN 0.466 nan 8.230 nan 0.000 0.448 488 H N 5.025 124.093 119.070 -0.003 0.000 2.725 488 H HA 0.248 4.804 4.556 0.000 0.000 0.283 488 H C 1.031 176.358 175.328 -0.003 0.000 1.110 488 H CA -0.431 55.615 56.048 -0.003 0.000 1.289 488 H CB 1.486 31.245 29.762 -0.004 0.000 1.400 488 H HN 0.533 nan 8.280 nan 0.000 0.493 489 L N 1.478 122.757 121.223 0.092 0.000 2.191 489 L HA -0.144 4.196 4.340 0.000 0.000 0.212 489 L C 2.326 179.226 176.870 0.050 0.000 1.103 489 L CA 1.668 56.539 54.840 0.052 0.000 0.769 489 L CB -0.155 41.922 42.059 0.031 0.000 0.908 489 L HN 0.529 nan 8.230 nan 0.000 0.438 490 T N -3.699 110.890 114.554 0.059 0.000 3.085 490 T HA 0.054 4.404 4.350 0.000 0.000 0.263 490 T C 1.823 176.539 174.700 0.027 0.000 1.127 490 T CA 0.612 62.731 62.100 0.032 0.000 1.103 490 T CB -0.025 68.854 68.868 0.018 0.000 0.921 490 T HN 0.270 nan 8.240 nan 0.000 0.510 491 A N 2.052 124.901 122.820 0.048 0.000 2.015 491 A HA 0.009 4.329 4.320 0.000 0.000 0.219 491 A C 2.237 179.836 177.584 0.025 0.000 1.163 491 A CA 1.028 53.086 52.037 0.035 0.000 0.646 491 A CB -0.482 18.558 19.000 0.067 0.000 0.806 491 A HN 0.534 nan 8.150 nan 0.000 0.448 492 N N -0.473 118.243 118.700 0.026 0.000 2.203 492 N HA 0.079 4.819 4.740 0.000 0.000 0.207 492 N C -0.310 175.208 175.510 0.012 0.000 1.130 492 N CA -0.091 52.969 53.050 0.018 0.000 0.861 492 N CB 0.348 38.846 38.487 0.018 0.000 1.005 492 N HN 0.478 nan 8.380 nan 0.000 0.507 493 R N 1.577 122.083 120.500 0.011 0.000 2.694 493 R HA 0.174 4.514 4.340 0.000 0.000 0.268 493 R C -2.108 174.195 176.300 0.005 0.000 1.061 493 R CA -0.981 55.124 56.100 0.007 0.000 1.133 493 R CB -0.383 29.921 30.300 0.006 0.000 1.020 493 R HN 0.072 nan 8.270 nan 0.000 0.475 494 P HA -0.034 nan 4.420 nan 0.000 0.262 494 P C -1.122 176.179 177.300 0.001 0.000 1.182 494 P CA 0.254 63.355 63.100 0.003 0.000 0.761 494 P CB 0.549 32.250 31.700 0.002 0.000 0.795 495 K N 2.743 123.143 120.400 0.001 0.000 2.123 495 K HA 0.534 4.854 4.320 0.000 0.000 0.259 495 K C 0.235 176.835 176.600 -0.001 0.000 0.960 495 K CA -0.484 55.803 56.287 -0.000 0.000 0.872 495 K CB 1.158 33.657 32.500 -0.001 0.000 1.079 495 K HN 0.433 nan 8.250 nan 0.000 0.440 496 M N 4.605 124.205 119.600 -0.001 0.000 2.131 496 M HA 0.277 4.757 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 -1.895 53.404 55.300 -0.001 0.000 1.011 496 M CB 0.701 33.301 32.600 -0.001 0.000 1.328 496 M HN 0.455 nan 8.290 nan 0.000 0.396 497 P HA 0.287 nan 4.420 nan 0.000 0.274 497 P C 0.169 177.468 177.300 -0.002 0.000 1.246 497 P CA 0.316 63.415 63.100 -0.002 0.000 0.795 497 P CB 0.550 32.250 31.700 -0.001 0.000 1.006 498 G N 0.781 109.580 108.800 -0.002 0.000 2.353 498 G HA2 -0.213 3.748 3.960 0.000 0.000 0.294 498 G HA3 -0.213 3.748 3.960 0.000 0.000 0.294 498 G C -0.209 174.690 174.900 -0.002 0.000 1.077 498 G CA -0.273 44.826 45.100 -0.002 0.000 1.098 498 G HN 0.704 nan 8.290 nan 0.000 0.511 499 R N -0.986 119.512 120.500 -0.002 0.000 2.750 499 R HA 0.624 4.964 4.340 0.000 0.000 0.281 499 R C 0.257 176.555 176.300 -0.003 0.000 0.972 499 R CA -1.196 54.903 56.100 -0.003 0.000 0.912 499 R CB 1.210 31.509 30.300 -0.003 0.000 1.187 499 R HN 0.204 nan 8.270 nan 0.000 0.464 500 R N 1.454 121.952 120.500 -0.003 0.000 2.537 500 R HA 0.152 4.492 4.340 0.000 0.000 0.280 500 R C -0.105 176.193 176.300 -0.003 0.000 1.058 500 R CA 0.039 56.137 56.100 -0.003 0.000 1.057 500 R CB 0.178 30.477 30.300 -0.002 0.000 0.973 500 R HN 0.410 nan 8.270 nan 0.000 0.438 501 L N 4.270 125.491 121.223 -0.004 0.000 2.472 501 L HA 0.274 4.614 4.340 0.000 0.000 0.260 501 L C -1.405 175.463 176.870 -0.004 0.000 1.209 501 L CA -1.678 53.160 54.840 -0.004 0.000 0.817 501 L CB 0.054 42.110 42.059 -0.005 0.000 1.106 501 L HN 0.504 nan 8.230 nan 0.000 0.479 502 P HA 0.173 nan 4.420 nan 0.000 0.274 502 P C -0.087 177.211 177.300 -0.004 0.000 1.246 502 P CA -0.426 62.671 63.100 -0.004 0.000 0.795 502 P CB 0.411 32.108 31.700 -0.005 0.000 1.006 503 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