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_9 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 0.000 175.945 176.094 -0.248 0.000 1.182 475 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 475 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 476 N N 4.075 122.675 118.700 -0.167 0.000 2.362 476 N HA 0.611 5.351 4.740 0.000 0.000 0.298 476 N C -0.136 175.355 175.510 -0.033 0.000 1.048 476 N CA -0.770 52.193 53.050 -0.146 0.000 0.858 476 N CB 1.556 40.014 38.487 -0.049 0.000 1.218 476 N HN 0.650 nan 8.380 nan 0.000 0.488 477 F N 0.521 120.472 119.950 0.002 0.000 2.446 477 F HA 0.166 4.693 4.527 0.000 0.000 0.292 477 F C 1.583 177.384 175.800 0.002 0.000 1.096 477 F CA 0.086 58.087 58.000 0.002 0.000 1.438 477 F CB -0.100 38.902 39.000 0.002 0.000 1.107 477 F HN 0.450 nan 8.300 nan 0.000 0.546 478 D N 0.126 120.635 120.400 0.182 0.000 2.351 478 D HA -0.170 4.470 4.640 0.000 0.000 0.216 478 D C 1.993 178.341 176.300 0.079 0.000 0.968 478 D CA 0.766 54.828 54.000 0.103 0.000 0.899 478 D CB -0.337 40.503 40.800 0.067 0.000 0.907 478 D HN 0.302 nan 8.370 nan 0.000 0.514 479 D N 0.222 120.675 120.400 0.089 0.000 2.097 479 D HA -0.102 4.538 4.640 0.000 0.000 0.195 479 D C 0.543 176.883 176.300 0.065 0.000 0.989 479 D CA 0.478 54.518 54.000 0.067 0.000 0.827 479 D CB 0.249 41.089 40.800 0.068 0.000 0.966 479 D HN 0.208 nan 8.370 nan 0.000 0.456 480 I N 1.578 122.201 120.570 0.088 0.000 2.406 480 I HA 0.150 4.320 4.170 0.000 0.000 0.293 480 I C 0.273 176.411 176.117 0.035 0.000 1.101 480 I CA -0.371 60.964 61.300 0.059 0.000 1.334 480 I CB 0.972 39.006 38.000 0.057 0.000 1.421 480 I HN -0.055 nan 8.210 nan 0.000 0.513 481 A N 4.953 127.789 122.820 0.025 0.000 2.374 481 A HA 0.854 5.174 4.320 0.000 0.000 0.317 481 A C -0.362 177.228 177.584 0.010 0.000 1.094 481 A CA -0.512 51.535 52.037 0.017 0.000 0.765 481 A CB 1.966 20.976 19.000 0.017 0.000 1.268 481 A HN 0.540 nan 8.150 nan 0.000 0.438 482 S N 0.305 116.008 115.700 0.006 0.000 2.596 482 S HA 0.328 4.798 4.470 0.000 0.000 0.305 482 S C -0.873 173.728 174.600 0.002 0.000 1.086 482 S CA -0.060 58.142 58.200 0.005 0.000 0.909 482 S CB 1.078 64.282 63.200 0.008 0.000 1.106 482 S HN 1.516 nan 8.310 nan 0.000 0.450 483 S N 3.385 119.085 115.700 0.001 0.000 2.503 483 S HA 0.174 4.644 4.470 0.000 0.000 0.317 483 S C 0.095 174.698 174.600 0.005 0.000 1.162 483 S CA -0.180 58.022 58.200 0.003 0.000 1.124 483 S CB -0.228 62.975 63.200 0.006 0.000 1.207 483 S HN 0.650 nan 8.310 nan 0.000 0.538 484 E N 5.105 125.305 120.200 0.000 0.000 2.104 484 E HA 0.055 4.405 4.350 0.000 0.000 0.278 484 E C -0.199 176.395 176.600 -0.009 0.000 1.127 484 E CA -0.563 55.835 56.400 -0.003 0.000 0.897 484 E CB 0.208 29.903 29.700 -0.008 0.000 1.043 484 E HN 0.602 nan 8.360 nan 0.000 0.410 485 N N 3.588 122.287 118.700 -0.002 0.000 2.395 485 N HA -0.003 4.737 4.740 0.000 0.000 0.246 485 N C 0.170 175.628 175.510 -0.087 0.000 1.246 485 N CA 0.255 53.303 53.050 -0.003 0.000 0.879 485 N CB 0.480 39.006 38.487 0.066 0.000 1.098 485 N HN 0.458 nan 8.380 nan 0.000 0.444 486 L N 1.214 122.360 121.223 -0.129 0.000 2.479 486 L HA 0.070 4.410 4.340 0.000 0.000 0.270 486 L C 0.555 177.122 176.870 -0.504 0.000 1.236 486 L CA -0.481 54.224 54.840 -0.225 0.000 0.823 486 L CB 0.155 42.123 42.059 -0.150 0.000 1.098 486 L HN 0.183 nan 8.230 nan 0.000 0.500 487 L N 1.333 122.336 121.223 -0.367 0.000 2.371 487 L HA 0.233 4.573 4.340 0.000 0.000 0.272 487 L C -0.063 176.566 176.870 -0.401 0.000 1.124 487 L CA 0.049 54.672 54.840 -0.362 0.000 0.816 487 L CB 0.324 42.291 42.059 -0.153 0.000 1.129 487 L HN 0.467 nan 8.230 nan 0.000 0.448 488 H N 5.028 124.096 119.070 -0.003 0.000 2.725 488 H HA 0.249 4.805 4.556 0.000 0.000 0.283 488 H C 1.016 176.343 175.328 -0.003 0.000 1.110 488 H CA -0.424 55.622 56.048 -0.003 0.000 1.289 488 H CB 1.495 31.255 29.762 -0.004 0.000 1.400 488 H HN 0.532 nan 8.280 nan 0.000 0.493 489 L N 1.472 122.748 121.223 0.089 0.000 2.201 489 L HA -0.135 4.205 4.340 0.000 0.000 0.212 489 L C 2.289 179.189 176.870 0.050 0.000 1.105 489 L CA 1.606 56.476 54.840 0.050 0.000 0.775 489 L CB -0.136 41.941 42.059 0.029 0.000 0.913 489 L HN 0.524 nan 8.230 nan 0.000 0.440 490 T N -3.817 110.773 114.554 0.059 0.000 3.088 490 T HA 0.078 4.428 4.350 0.000 0.000 0.259 490 T C 1.825 176.542 174.700 0.028 0.000 1.122 490 T CA 0.581 62.701 62.100 0.033 0.000 1.095 490 T CB 0.017 68.898 68.868 0.020 0.000 0.930 490 T HN 0.259 nan 8.240 nan 0.000 0.508 491 A N 2.064 124.913 122.820 0.049 0.000 2.015 491 A HA 0.007 4.327 4.320 0.000 0.000 0.219 491 A C 2.231 179.830 177.584 0.025 0.000 1.163 491 A CA 1.027 53.085 52.037 0.035 0.000 0.646 491 A CB -0.480 18.561 19.000 0.067 0.000 0.806 491 A HN 0.532 nan 8.150 nan 0.000 0.448 492 N N -0.514 118.202 118.700 0.026 0.000 2.203 492 N HA 0.080 4.820 4.740 0.000 0.000 0.207 492 N C -0.322 175.196 175.510 0.012 0.000 1.130 492 N CA -0.095 52.965 53.050 0.018 0.000 0.861 492 N CB 0.363 38.861 38.487 0.019 0.000 1.005 492 N HN 0.478 nan 8.380 nan 0.000 0.507 493 R N 1.601 122.108 120.500 0.011 0.000 2.694 493 R HA 0.168 4.508 4.340 0.000 0.000 0.268 493 R C -2.110 174.193 176.300 0.005 0.000 1.061 493 R CA -0.961 55.144 56.100 0.008 0.000 1.133 493 R CB -0.392 29.912 30.300 0.007 0.000 1.020 493 R HN 0.073 nan 8.270 nan 0.000 0.475 494 P HA -0.036 nan 4.420 nan 0.000 0.262 494 P C -1.117 176.184 177.300 0.001 0.000 1.182 494 P CA 0.259 63.361 63.100 0.003 0.000 0.761 494 P CB 0.545 32.246 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 0.532 4.852 4.320 0.000 0.000 0.259 495 K C 0.237 176.837 176.600 -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 33.658 32.500 -0.001 0.000 1.079 495 K HN 0.433 nan 8.250 nan 0.000 0.440 496 M N 4.635 124.234 119.600 -0.001 0.000 2.268 496 M HA 0.274 4.754 4.480 0.000 0.000 0.340 496 M C -2.251 174.048 176.300 -0.002 0.000 1.099 496 M CA -1.895 53.404 55.300 -0.001 0.000 1.053 496 M CB 0.682 33.281 32.600 -0.001 0.000 1.284 496 M HN 0.451 nan 8.290 nan 0.000 0.410 497 P HA 0.282 nan 4.420 nan 0.000 0.274 497 P C 0.176 177.475 177.300 -0.002 0.000 1.246 497 P CA 0.326 63.425 63.100 -0.002 0.000 0.795 497 P CB 0.559 32.258 31.700 -0.001 0.000 1.006 498 G N 0.819 109.618 108.800 -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 -0.206 174.693 174.900 -0.002 0.000 1.077 498 G CA -0.283 44.816 45.100 -0.002 0.000 1.098 498 G HN 0.702 nan 8.290 nan 0.000 0.511 499 R N -0.976 119.523 120.500 -0.002 0.000 2.750 499 R HA 0.626 4.966 4.340 0.000 0.000 0.281 499 R C 0.282 176.580 176.300 -0.003 0.000 0.972 499 R CA -1.193 54.905 56.100 -0.003 0.000 0.912 499 R CB 1.187 31.485 30.300 -0.003 0.000 1.187 499 R HN 0.205 nan 8.270 nan 0.000 0.464 500 R N 1.473 121.972 120.500 -0.003 0.000 2.537 500 R HA 0.138 4.478 4.340 0.000 0.000 0.280 500 R C -0.086 176.212 176.300 -0.003 0.000 1.058 500 R CA 0.060 56.158 56.100 -0.003 0.000 1.057 500 R CB 0.154 30.453 30.300 -0.002 0.000 0.973 500 R HN 0.411 nan 8.270 nan 0.000 0.438 501 L N 4.272 125.493 121.223 -0.004 0.000 2.472 501 L HA 0.262 4.602 4.340 0.000 0.000 0.260 501 L C -1.398 175.470 176.870 -0.004 0.000 1.209 501 L CA -1.651 53.187 54.840 -0.004 0.000 0.817 501 L CB 0.032 42.088 42.059 -0.005 0.000 1.106 501 L HN 0.502 nan 8.230 nan 0.000 0.479 502 P HA 0.176 nan 4.420 nan 0.000 0.274 502 P C -0.097 177.201 177.300 -0.004 0.000 1.246 502 P CA -0.426 62.672 63.100 -0.004 0.000 0.795 502 P CB 0.425 32.122 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