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_O 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 -0.249 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 -0.151 0.000 1.184 476 N N 4.022 122.622 118.700 -0.167 0.000 2.362 476 N HA 0.614 5.354 4.740 0.000 0.000 0.298 476 N C -0.146 175.345 175.510 -0.032 0.000 1.048 476 N CA -0.771 52.191 53.050 -0.147 0.000 0.858 476 N CB 1.563 40.020 38.487 -0.049 0.000 1.218 476 N HN 0.651 nan 8.380 nan 0.000 0.488 477 F N 0.499 120.450 119.950 0.002 0.000 2.446 477 F HA 0.170 4.697 4.527 0.000 0.000 0.292 477 F C 1.577 177.378 175.800 0.002 0.000 1.096 477 F CA 0.078 58.079 58.000 0.002 0.000 1.438 477 F CB -0.104 38.897 39.000 0.002 0.000 1.107 477 F HN 0.449 nan 8.300 nan 0.000 0.546 478 D N 0.136 120.645 120.400 0.182 0.000 2.351 478 D HA -0.170 4.470 4.640 0.000 0.000 0.216 478 D C 1.991 178.338 176.300 0.079 0.000 0.968 478 D CA 0.764 54.826 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 0.301 nan 8.370 nan 0.000 0.514 479 D N 0.225 120.679 120.400 0.089 0.000 2.104 479 D HA -0.103 4.537 4.640 0.000 0.000 0.194 479 D C 0.544 176.884 176.300 0.066 0.000 0.994 479 D CA 0.484 54.523 54.000 0.067 0.000 0.830 479 D CB 0.247 41.088 40.800 0.068 0.000 0.959 479 D HN 0.208 nan 8.370 nan 0.000 0.452 480 I N 1.558 122.181 120.570 0.089 0.000 2.406 480 I HA 0.152 4.322 4.170 0.000 0.000 0.293 480 I C 0.269 176.407 176.117 0.035 0.000 1.101 480 I CA -0.365 60.970 61.300 0.059 0.000 1.334 480 I CB 0.981 39.015 38.000 0.056 0.000 1.421 480 I HN -0.053 nan 8.210 nan 0.000 0.513 481 A N 4.953 127.788 122.820 0.025 0.000 2.374 481 A HA 0.853 5.173 4.320 0.000 0.000 0.317 481 A C -0.378 177.212 177.584 0.010 0.000 1.094 481 A CA -0.514 51.533 52.037 0.017 0.000 0.765 481 A CB 1.986 20.996 19.000 0.017 0.000 1.268 481 A HN 0.540 nan 8.150 nan 0.000 0.438 482 S N 0.306 116.009 115.700 0.005 0.000 2.596 482 S HA 0.328 4.798 4.470 0.000 0.000 0.305 482 S C -0.873 173.729 174.600 0.002 0.000 1.086 482 S CA -0.052 58.151 58.200 0.005 0.000 0.909 482 S CB 1.076 64.281 63.200 0.008 0.000 1.106 482 S HN 1.530 nan 8.310 nan 0.000 0.450 483 S N 3.390 119.091 115.700 0.001 0.000 2.503 483 S HA 0.173 4.643 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 -0.178 58.024 58.200 0.003 0.000 1.124 483 S CB -0.227 62.977 63.200 0.006 0.000 1.207 483 S HN 0.650 nan 8.310 nan 0.000 0.538 484 E N 5.121 125.321 120.200 0.000 0.000 2.070 484 E HA 0.056 4.406 4.350 0.000 0.000 0.282 484 E C -0.208 176.386 176.600 -0.010 0.000 1.104 484 E CA -0.573 55.825 56.400 -0.003 0.000 0.876 484 E CB 0.208 29.904 29.700 -0.008 0.000 1.055 484 E HN 0.603 nan 8.360 nan 0.000 0.401 485 N N 3.631 122.330 118.700 -0.002 0.000 2.395 485 N HA -0.008 4.732 4.740 0.000 0.000 0.246 485 N C 0.162 175.619 175.510 -0.089 0.000 1.246 485 N CA 0.277 53.325 53.050 -0.004 0.000 0.879 485 N CB 0.476 39.003 38.487 0.067 0.000 1.098 485 N HN 0.461 nan 8.380 nan 0.000 0.444 486 L N 1.255 122.398 121.223 -0.133 0.000 2.476 486 L HA 0.074 4.414 4.340 0.000 0.000 0.264 486 L C 0.564 177.125 176.870 -0.514 0.000 1.224 486 L CA -0.497 54.204 54.840 -0.231 0.000 0.821 486 L CB 0.158 42.121 42.059 -0.159 0.000 1.101 486 L HN 0.182 nan 8.230 nan 0.000 0.488 487 L N 1.391 122.392 121.223 -0.369 0.000 2.371 487 L HA 0.229 4.569 4.340 0.000 0.000 0.272 487 L C -0.046 176.586 176.870 -0.397 0.000 1.124 487 L CA 0.058 54.683 54.840 -0.358 0.000 0.816 487 L CB 0.314 42.282 42.059 -0.151 0.000 1.129 487 L HN 0.467 nan 8.230 nan 0.000 0.448 488 H N 5.074 124.142 119.070 -0.003 0.000 2.725 488 H HA 0.246 4.802 4.556 0.000 0.000 0.283 488 H C 1.018 176.345 175.328 -0.003 0.000 1.110 488 H CA -0.424 55.622 56.048 -0.003 0.000 1.289 488 H CB 1.508 31.268 29.762 -0.004 0.000 1.400 488 H HN 0.534 nan 8.280 nan 0.000 0.493 489 L N 1.497 122.774 121.223 0.090 0.000 2.201 489 L HA -0.136 4.204 4.340 0.000 0.000 0.212 489 L C 2.318 179.218 176.870 0.050 0.000 1.105 489 L CA 1.601 56.471 54.840 0.051 0.000 0.775 489 L CB -0.137 41.940 42.059 0.029 0.000 0.913 489 L HN 0.529 nan 8.230 nan 0.000 0.440 490 T N -3.748 110.841 114.554 0.059 0.000 3.085 490 T HA 0.062 4.412 4.350 0.000 0.000 0.263 490 T C 1.825 176.542 174.700 0.027 0.000 1.127 490 T CA 0.603 62.723 62.100 0.033 0.000 1.103 490 T CB -0.005 68.875 68.868 0.021 0.000 0.921 490 T HN 0.262 nan 8.240 nan 0.000 0.510 491 A N 2.012 124.860 122.820 0.047 0.000 2.015 491 A HA 0.016 4.336 4.320 0.000 0.000 0.219 491 A C 2.231 179.830 177.584 0.024 0.000 1.163 491 A CA 1.010 53.066 52.037 0.033 0.000 0.646 491 A CB -0.479 18.560 19.000 0.064 0.000 0.806 491 A HN 0.535 nan 8.150 nan 0.000 0.448 492 N N -0.493 118.223 118.700 0.026 0.000 2.203 492 N HA 0.079 4.819 4.740 0.000 0.000 0.207 492 N C -0.330 175.187 175.510 0.012 0.000 1.130 492 N CA -0.094 52.966 53.050 0.018 0.000 0.861 492 N CB 0.367 38.865 38.487 0.018 0.000 1.005 492 N HN 0.480 nan 8.380 nan 0.000 0.507 493 R N 1.605 122.112 120.500 0.011 0.000 2.694 493 R HA 0.177 4.517 4.340 0.000 0.000 0.268 493 R C -2.113 174.190 176.300 0.005 0.000 1.061 493 R CA -0.987 55.117 56.100 0.007 0.000 1.133 493 R CB -0.403 29.901 30.300 0.007 0.000 1.020 493 R HN 0.071 nan 8.270 nan 0.000 0.475 494 P HA -0.039 nan 4.420 nan 0.000 0.262 494 P C -1.123 176.178 177.300 0.001 0.000 1.182 494 P CA 0.262 63.363 63.100 0.003 0.000 0.761 494 P CB 0.539 32.240 31.700 0.002 0.000 0.795 495 K N 2.833 123.233 120.400 0.001 0.000 2.110 495 K HA 0.528 4.848 4.320 0.000 0.000 0.263 495 K C 0.252 176.852 176.600 -0.001 0.000 0.975 495 K CA -0.479 55.808 56.287 -0.000 0.000 0.895 495 K CB 1.142 33.641 32.500 -0.001 0.000 1.060 495 K HN 0.436 nan 8.250 nan 0.000 0.448 496 M N 4.663 124.262 119.600 -0.001 0.000 2.131 496 M HA 0.275 4.755 4.480 0.000 0.000 0.345 496 M C -2.253 174.046 176.300 -0.002 0.000 1.060 496 M CA -1.893 53.406 55.300 -0.001 0.000 1.011 496 M CB 0.696 33.296 32.600 -0.001 0.000 1.328 496 M HN 0.453 nan 8.290 nan 0.000 0.396 497 P HA 0.290 nan 4.420 nan 0.000 0.274 497 P C 0.165 177.464 177.300 -0.002 0.000 1.246 497 P CA 0.313 63.412 63.100 -0.002 0.000 0.795 497 P CB 0.576 32.275 31.700 -0.001 0.000 1.006 498 G N 0.823 109.621 108.800 -0.002 0.000 2.353 498 G HA2 -0.210 3.750 3.960 0.000 0.000 0.294 498 G HA3 -0.210 3.750 3.960 0.000 0.000 0.294 498 G C -0.206 174.692 174.900 -0.002 0.000 1.077 498 G CA -0.289 44.810 45.100 -0.002 0.000 1.098 498 G HN 0.703 nan 8.290 nan 0.000 0.511 499 R N -1.005 119.494 120.500 -0.003 0.000 2.750 499 R HA 0.630 4.970 4.340 0.000 0.000 0.281 499 R C 0.259 176.558 176.300 -0.003 0.000 0.972 499 R CA -1.198 54.900 56.100 -0.003 0.000 0.912 499 R CB 1.191 31.490 30.300 -0.003 0.000 1.187 499 R HN 0.202 nan 8.270 nan 0.000 0.464 500 R N 1.449 121.948 120.500 -0.003 0.000 2.537 500 R HA 0.146 4.486 4.340 0.000 0.000 0.280 500 R C -0.104 176.194 176.300 -0.003 0.000 1.058 500 R CA 0.043 56.142 56.100 -0.003 0.000 1.057 500 R CB 0.160 30.459 30.300 -0.002 0.000 0.973 500 R HN 0.409 nan 8.270 nan 0.000 0.438 501 L N 4.316 125.537 121.223 -0.004 0.000 2.476 501 L HA 0.257 4.597 4.340 0.000 0.000 0.264 501 L C -1.395 175.473 176.870 -0.004 0.000 1.224 501 L CA -1.640 53.197 54.840 -0.004 0.000 0.821 501 L CB 0.026 42.083 42.059 -0.005 0.000 1.101 501 L HN 0.501 nan 8.230 nan 0.000 0.488 502 P HA 0.175 nan 4.420 nan 0.000 0.274 502 P C -0.084 177.213 177.300 -0.004 0.000 1.246 502 P CA -0.425 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