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_6 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 0.000 175.943 176.094 -0.251 0.000 1.182 475 V CA 0.000 62.207 62.300 -0.155 0.000 1.235 475 V CB 0.000 31.731 31.823 -0.153 0.000 1.184 476 N N 3.999 122.599 118.700 -0.167 0.000 2.362 476 N HA 0.618 5.358 4.740 0.000 0.000 0.298 476 N C -0.181 175.315 175.510 -0.024 0.000 1.048 476 N CA -0.749 52.215 53.050 -0.144 0.000 0.858 476 N CB 1.584 40.043 38.487 -0.047 0.000 1.218 476 N HN 0.655 nan 8.380 nan 0.000 0.488 477 F N 0.469 120.420 119.950 0.002 0.000 2.505 477 F HA 0.179 4.706 4.527 0.000 0.000 0.289 477 F C 1.571 177.372 175.800 0.002 0.000 1.101 477 F CA 0.055 58.056 58.000 0.002 0.000 1.446 477 F CB -0.115 38.886 39.000 0.002 0.000 1.123 477 F HN 0.445 nan 8.300 nan 0.000 0.564 478 D N 0.176 120.686 120.400 0.183 0.000 2.351 478 D HA -0.171 4.469 4.640 0.000 0.000 0.216 478 D C 1.984 178.332 176.300 0.078 0.000 0.968 478 D CA 0.780 54.842 54.000 0.103 0.000 0.899 478 D CB -0.333 40.507 40.800 0.067 0.000 0.907 478 D HN 0.301 nan 8.370 nan 0.000 0.514 479 D N 0.218 120.671 120.400 0.089 0.000 2.104 479 D HA -0.103 4.537 4.640 0.000 0.000 0.194 479 D C 0.545 176.885 176.300 0.065 0.000 0.994 479 D CA 0.482 54.522 54.000 0.067 0.000 0.830 479 D CB 0.243 41.084 40.800 0.069 0.000 0.959 479 D HN 0.208 nan 8.370 nan 0.000 0.452 480 I N 1.559 122.181 120.570 0.088 0.000 2.406 480 I HA 0.149 4.320 4.170 0.000 0.000 0.293 480 I C 0.272 176.410 176.117 0.035 0.000 1.101 480 I CA -0.364 60.970 61.300 0.058 0.000 1.334 480 I CB 0.978 39.011 38.000 0.055 0.000 1.421 480 I HN -0.053 nan 8.210 nan 0.000 0.513 481 A N 4.950 127.785 122.820 0.025 0.000 2.374 481 A HA 0.853 5.173 4.320 0.000 0.000 0.317 481 A C -0.372 177.218 177.584 0.010 0.000 1.094 481 A CA -0.513 51.533 52.037 0.016 0.000 0.765 481 A CB 1.977 20.988 19.000 0.017 0.000 1.268 481 A HN 0.539 nan 8.150 nan 0.000 0.438 482 S N 0.311 116.014 115.700 0.005 0.000 2.581 482 S HA 0.325 4.795 4.470 0.000 0.000 0.306 482 S C -0.876 173.724 174.600 0.001 0.000 1.080 482 S CA -0.067 58.135 58.200 0.004 0.000 0.925 482 S CB 1.063 64.268 63.200 0.007 0.000 1.128 482 S HN 1.514 nan 8.310 nan 0.000 0.451 483 S N 3.391 119.091 115.700 0.000 0.000 2.503 483 S HA 0.173 4.643 4.470 0.000 0.000 0.317 483 S C 0.093 174.695 174.600 0.004 0.000 1.162 483 S CA -0.174 58.027 58.200 0.002 0.000 1.124 483 S CB -0.215 62.988 63.200 0.005 0.000 1.207 483 S HN 0.652 nan 8.310 nan 0.000 0.538 484 E N 5.121 125.320 120.200 -0.001 0.000 2.070 484 E HA 0.058 4.408 4.350 0.000 0.000 0.282 484 E C -0.185 176.408 176.600 -0.011 0.000 1.104 484 E CA -0.577 55.820 56.400 -0.005 0.000 0.876 484 E CB 0.227 29.921 29.700 -0.009 0.000 1.055 484 E HN 0.605 nan 8.360 nan 0.000 0.401 485 N N 3.575 122.272 118.700 -0.005 0.000 2.395 485 N HA 0.001 4.741 4.740 0.000 0.000 0.246 485 N C 0.137 175.590 175.510 -0.094 0.000 1.246 485 N CA 0.267 53.311 53.050 -0.010 0.000 0.879 485 N CB 0.481 39.003 38.487 0.059 0.000 1.098 485 N HN 0.458 nan 8.380 nan 0.000 0.444 486 L N 1.200 122.337 121.223 -0.144 0.000 2.476 486 L HA 0.113 4.453 4.340 0.000 0.000 0.264 486 L C 0.523 177.090 176.870 -0.505 0.000 1.224 486 L CA -0.597 54.103 54.840 -0.233 0.000 0.821 486 L CB 0.193 42.152 42.059 -0.167 0.000 1.101 486 L HN 0.178 nan 8.230 nan 0.000 0.488 487 L N 1.429 122.435 121.223 -0.361 0.000 2.349 487 L HA 0.218 4.558 4.340 0.000 0.000 0.275 487 L C -0.043 176.599 176.870 -0.380 0.000 1.115 487 L CA 0.072 54.704 54.840 -0.347 0.000 0.820 487 L CB 0.234 42.205 42.059 -0.146 0.000 1.135 487 L HN 0.461 nan 8.230 nan 0.000 0.445 488 H N 5.115 124.183 119.070 -0.003 0.000 2.673 488 H HA 0.246 4.802 4.556 -0.000 0.000 0.293 488 H C 1.011 176.337 175.328 -0.003 0.000 1.065 488 H CA -0.419 55.627 56.048 -0.003 0.000 1.236 488 H CB 1.526 31.285 29.762 -0.004 0.000 1.389 488 H HN 0.537 nan 8.280 nan 0.000 0.481 489 L N 1.541 122.818 121.223 0.091 0.000 2.201 489 L HA -0.132 4.208 4.340 0.000 0.000 0.212 489 L C 2.346 179.246 176.870 0.050 0.000 1.105 489 L CA 1.561 56.432 54.840 0.051 0.000 0.775 489 L CB -0.141 41.936 42.059 0.030 0.000 0.913 489 L HN 0.532 nan 8.230 nan 0.000 0.440 490 T N -3.563 111.026 114.554 0.058 0.000 3.085 490 T HA 0.039 4.389 4.350 0.000 0.000 0.263 490 T C 1.820 176.536 174.700 0.026 0.000 1.127 490 T CA 0.638 62.757 62.100 0.032 0.000 1.103 490 T CB -0.038 68.842 68.868 0.020 0.000 0.921 490 T HN 0.270 nan 8.240 nan 0.000 0.510 491 A N 2.013 124.861 122.820 0.046 0.000 2.015 491 A HA 0.020 4.340 4.320 0.000 0.000 0.219 491 A C 2.244 179.842 177.584 0.023 0.000 1.163 491 A CA 1.006 53.062 52.037 0.031 0.000 0.646 491 A CB -0.466 18.570 19.000 0.061 0.000 0.806 491 A HN 0.531 nan 8.150 nan 0.000 0.448 492 N N -0.443 118.272 118.700 0.025 0.000 2.203 492 N HA 0.079 4.819 4.740 0.000 0.000 0.207 492 N C -0.315 175.202 175.510 0.012 0.000 1.130 492 N CA -0.088 52.973 53.050 0.017 0.000 0.861 492 N CB 0.346 38.844 38.487 0.019 0.000 1.005 492 N HN 0.482 nan 8.380 nan 0.000 0.507 493 R N 1.548 122.054 120.500 0.011 0.000 2.694 493 R HA 0.183 4.523 4.340 0.000 0.000 0.268 493 R C -2.118 174.185 176.300 0.005 0.000 1.061 493 R CA -1.002 55.102 56.100 0.007 0.000 1.133 493 R CB -0.404 29.900 30.300 0.006 0.000 1.020 493 R HN 0.066 nan 8.270 nan 0.000 0.475 494 P HA -0.031 nan 4.420 nan 0.000 0.262 494 P C -1.117 176.183 177.300 0.001 0.000 1.182 494 P CA 0.248 63.349 63.100 0.002 0.000 0.761 494 P CB 0.543 32.244 31.700 0.002 0.000 0.795 495 K N 2.736 123.136 120.400 0.001 0.000 2.123 495 K HA 0.536 4.857 4.320 0.000 0.000 0.259 495 K C 0.220 176.820 176.600 -0.001 0.000 0.960 495 K CA -0.482 55.805 56.287 -0.001 0.000 0.872 495 K CB 1.195 33.695 32.500 -0.001 0.000 1.079 495 K HN 0.430 nan 8.250 nan 0.000 0.440 496 M N 4.643 124.242 119.600 -0.002 0.000 2.131 496 M HA 0.278 4.758 4.480 0.000 0.000 0.345 496 M C -2.258 174.040 176.300 -0.002 0.000 1.060 496 M CA -1.890 53.409 55.300 -0.001 0.000 1.011 496 M CB 0.703 33.302 32.600 -0.002 0.000 1.328 496 M HN 0.452 nan 8.290 nan 0.000 0.396 497 P HA 0.287 nan 4.420 nan 0.000 0.274 497 P C 0.182 177.481 177.300 -0.002 0.000 1.246 497 P CA 0.319 63.418 63.100 -0.002 0.000 0.795 497 P CB 0.564 32.263 31.700 -0.001 0.000 1.006 498 G N 0.762 109.560 108.800 -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 -0.191 174.707 174.900 -0.002 0.000 1.077 498 G CA -0.282 44.817 45.100 -0.002 0.000 1.098 498 G HN 0.696 nan 8.290 nan 0.000 0.511 499 R N -0.992 119.507 120.500 -0.003 0.000 2.750 499 R HA 0.628 4.968 4.340 0.000 0.000 0.281 499 R C 0.314 176.612 176.300 -0.003 0.000 0.972 499 R CA -1.182 54.916 56.100 -0.003 0.000 0.912 499 R CB 1.180 31.478 30.300 -0.003 0.000 1.187 499 R HN 0.204 nan 8.270 nan 0.000 0.464 500 R N 1.435 121.934 120.500 -0.003 0.000 2.590 500 R HA 0.146 4.486 4.340 0.000 0.000 0.274 500 R C -0.125 176.173 176.300 -0.003 0.000 1.061 500 R CA 0.067 56.165 56.100 -0.003 0.000 1.081 500 R CB 0.185 30.483 30.300 -0.003 0.000 0.984 500 R HN 0.408 nan 8.270 nan 0.000 0.448 501 L N 4.197 125.417 121.223 -0.004 0.000 2.472 501 L HA 0.300 4.640 4.340 0.000 0.000 0.260 501 L C -1.409 175.458 176.870 -0.004 0.000 1.209 501 L CA -1.736 53.102 54.840 -0.004 0.000 0.817 501 L CB 0.095 42.151 42.059 -0.005 0.000 1.106 501 L HN 0.504 nan 8.230 nan 0.000 0.479 502 P HA 0.171 nan 4.420 nan 0.000 0.272 502 P C -0.075 177.223 177.300 -0.004 0.000 1.230 502 P CA -0.415 62.683 63.100 -0.004 0.000 0.788 502 P CB 0.411 32.108 31.700 -0.005 0.000 0.949 503 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