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_3 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 0.000 175.942 176.094 -0.254 0.000 1.182 475 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 475 V CB 0.000 31.731 31.823 -0.154 0.000 1.184 476 N N 4.068 122.666 118.700 -0.170 0.000 2.362 476 N HA 0.613 5.353 4.740 -0.000 0.000 0.298 476 N C -0.152 175.341 175.510 -0.029 0.000 1.048 476 N CA -0.766 52.195 53.050 -0.147 0.000 0.858 476 N CB 1.560 40.018 38.487 -0.049 0.000 1.218 476 N HN 0.651 nan 8.380 nan 0.000 0.488 477 F N 0.506 120.457 119.950 0.002 0.000 2.446 477 F HA 0.171 4.698 4.527 0.000 0.000 0.292 477 F C 1.576 177.378 175.800 0.002 0.000 1.096 477 F CA 0.070 58.071 58.000 0.002 0.000 1.438 477 F CB -0.101 38.900 39.000 0.002 0.000 1.107 477 F HN 0.448 nan 8.300 nan 0.000 0.546 478 D N 0.140 120.649 120.400 0.181 0.000 2.351 478 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 478 D C 1.993 178.340 176.300 0.078 0.000 0.968 478 D CA 0.764 54.825 54.000 0.102 0.000 0.899 478 D CB -0.339 40.501 40.800 0.066 0.000 0.907 478 D HN 0.300 nan 8.370 nan 0.000 0.514 479 D N 0.229 120.682 120.400 0.088 0.000 2.104 479 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 479 D C 0.541 176.880 176.300 0.065 0.000 0.994 479 D CA 0.499 54.539 54.000 0.066 0.000 0.830 479 D CB 0.240 41.081 40.800 0.068 0.000 0.959 479 D HN 0.209 nan 8.370 nan 0.000 0.452 480 I N 1.528 122.151 120.570 0.088 0.000 2.406 480 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 480 I C 0.264 176.402 176.117 0.035 0.000 1.101 480 I CA -0.364 60.971 61.300 0.058 0.000 1.334 480 I CB 1.003 39.036 38.000 0.056 0.000 1.421 480 I HN -0.052 nan 8.210 nan 0.000 0.513 481 A N 4.955 127.790 122.820 0.025 0.000 2.374 481 A HA 0.851 5.171 4.320 -0.000 0.000 0.317 481 A C -0.387 177.203 177.584 0.010 0.000 1.094 481 A CA -0.513 51.534 52.037 0.016 0.000 0.765 481 A CB 1.985 20.995 19.000 0.017 0.000 1.268 481 A HN 0.540 nan 8.150 nan 0.000 0.438 482 S N 0.343 116.046 115.700 0.005 0.000 2.581 482 S HA 0.327 4.797 4.470 -0.000 0.000 0.306 482 S C -0.872 173.729 174.600 0.002 0.000 1.080 482 S CA -0.050 58.152 58.200 0.004 0.000 0.925 482 S CB 1.063 64.267 63.200 0.007 0.000 1.128 482 S HN 1.534 nan 8.310 nan 0.000 0.451 483 S N 3.404 119.104 115.700 0.000 0.000 2.503 483 S HA 0.172 4.642 4.470 -0.000 0.000 0.317 483 S C 0.102 174.704 174.600 0.004 0.000 1.162 483 S CA -0.176 58.026 58.200 0.002 0.000 1.124 483 S CB -0.218 62.985 63.200 0.005 0.000 1.207 483 S HN 0.653 nan 8.310 nan 0.000 0.538 484 E N 5.150 125.350 120.200 -0.001 0.000 2.104 484 E HA 0.054 4.404 4.350 -0.000 0.000 0.278 484 E C -0.165 176.428 176.600 -0.012 0.000 1.127 484 E CA -0.568 55.829 56.400 -0.005 0.000 0.897 484 E CB 0.209 29.903 29.700 -0.009 0.000 1.043 484 E HN 0.608 nan 8.360 nan 0.000 0.410 485 N N 3.516 122.212 118.700 -0.006 0.000 2.395 485 N HA -0.008 4.732 4.740 -0.000 0.000 0.246 485 N C 0.142 175.595 175.510 -0.095 0.000 1.246 485 N CA 0.292 53.335 53.050 -0.011 0.000 0.879 485 N CB 0.473 38.992 38.487 0.053 0.000 1.098 485 N HN 0.458 nan 8.380 nan 0.000 0.444 486 L N 1.188 122.324 121.223 -0.144 0.000 2.472 486 L HA 0.121 4.461 4.340 -0.000 0.000 0.260 486 L C 0.520 177.086 176.870 -0.507 0.000 1.209 486 L CA -0.635 54.065 54.840 -0.233 0.000 0.817 486 L CB 0.199 42.162 42.059 -0.159 0.000 1.106 486 L HN 0.179 nan 8.230 nan 0.000 0.479 487 L N 1.466 122.476 121.223 -0.355 0.000 2.349 487 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 487 L C -0.029 176.614 176.870 -0.377 0.000 1.115 487 L CA 0.101 54.735 54.840 -0.343 0.000 0.820 487 L CB 0.179 42.151 42.059 -0.145 0.000 1.135 487 L HN 0.461 nan 8.230 nan 0.000 0.445 488 H N 5.146 124.214 119.070 -0.003 0.000 2.673 488 H HA 0.244 4.800 4.556 -0.000 0.000 0.293 488 H C 1.009 176.335 175.328 -0.003 0.000 1.065 488 H CA -0.427 55.619 56.048 -0.003 0.000 1.236 488 H CB 1.501 31.261 29.762 -0.004 0.000 1.389 488 H HN 0.536 nan 8.280 nan 0.000 0.481 489 L N 1.527 122.806 121.223 0.093 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 1.547 56.418 54.840 0.052 0.000 0.775 489 L CB -0.129 41.948 42.059 0.030 0.000 0.913 489 L HN 0.534 nan 8.230 nan 0.000 0.440 490 T N -3.603 110.986 114.554 0.058 0.000 3.055 490 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 490 T C 1.855 176.571 174.700 0.026 0.000 1.111 490 T CA 0.632 62.751 62.100 0.032 0.000 1.118 490 T CB -0.048 68.831 68.868 0.019 0.000 0.909 490 T HN 0.265 nan 8.240 nan 0.000 0.501 491 A N 2.089 124.937 122.820 0.046 0.000 2.019 491 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 491 A C 2.254 179.852 177.584 0.023 0.000 1.164 491 A CA 1.132 53.188 52.037 0.032 0.000 0.644 491 A CB -0.514 18.524 19.000 0.062 0.000 0.805 491 A HN 0.540 nan 8.150 nan 0.000 0.449 492 N N -0.520 118.195 118.700 0.026 0.000 2.203 492 N HA 0.077 4.817 4.740 -0.000 0.000 0.207 492 N C -0.298 175.219 175.510 0.012 0.000 1.130 492 N CA -0.092 52.968 53.050 0.018 0.000 0.861 492 N CB 0.329 38.827 38.487 0.019 0.000 1.005 492 N HN 0.478 nan 8.380 nan 0.000 0.507 493 R N 1.607 122.114 120.500 0.011 0.000 2.694 493 R HA 0.162 4.502 4.340 -0.000 0.000 0.268 493 R C -2.098 174.205 176.300 0.005 0.000 1.061 493 R CA -0.952 55.153 56.100 0.007 0.000 1.133 493 R CB -0.370 29.934 30.300 0.006 0.000 1.020 493 R HN 0.079 nan 8.270 nan 0.000 0.475 494 P HA -0.035 nan 4.420 nan 0.000 0.262 494 P C -1.121 176.180 177.300 0.001 0.000 1.182 494 P CA 0.264 63.366 63.100 0.002 0.000 0.761 494 P CB 0.558 32.259 31.700 0.002 0.000 0.795 495 K N 2.731 123.132 120.400 0.001 0.000 2.123 495 K HA 0.535 4.855 4.320 -0.000 0.000 0.259 495 K C 0.217 176.816 176.600 -0.001 0.000 0.960 495 K CA -0.501 55.786 56.287 -0.001 0.000 0.872 495 K CB 1.212 33.712 32.500 -0.001 0.000 1.079 495 K HN 0.432 nan 8.250 nan 0.000 0.440 496 M N 4.671 124.270 119.600 -0.002 0.000 2.131 496 M HA 0.276 4.756 4.480 -0.000 0.000 0.345 496 M C -2.250 174.049 176.300 -0.002 0.000 1.060 496 M CA -1.890 53.409 55.300 -0.001 0.000 1.011 496 M CB 0.685 33.284 32.600 -0.002 0.000 1.328 496 M HN 0.447 nan 8.290 nan 0.000 0.396 497 P HA 0.280 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 0.321 63.420 63.100 -0.002 0.000 0.795 497 P CB 0.557 32.256 31.700 -0.001 0.000 1.006 498 G N 0.808 109.607 108.800 -0.002 0.000 2.353 498 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.294 498 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.294 498 G C -0.212 174.687 174.900 -0.002 0.000 1.077 498 G CA -0.290 44.809 45.100 -0.002 0.000 1.098 498 G HN 0.700 nan 8.290 nan 0.000 0.511 499 R N -0.956 119.542 120.500 -0.003 0.000 2.750 499 R HA 0.626 4.966 4.340 -0.000 0.000 0.281 499 R C 0.287 176.586 176.300 -0.003 0.000 0.972 499 R CA -1.192 54.907 56.100 -0.003 0.000 0.912 499 R CB 1.193 31.491 30.300 -0.003 0.000 1.187 499 R HN 0.209 nan 8.270 nan 0.000 0.464 500 R N 1.434 121.932 120.500 -0.003 0.000 2.537 500 R HA 0.145 4.485 4.340 -0.000 0.000 0.280 500 R C -0.103 176.195 176.300 -0.003 0.000 1.058 500 R CA 0.065 56.163 56.100 -0.003 0.000 1.057 500 R CB 0.168 30.466 30.300 -0.003 0.000 0.973 500 R HN 0.409 nan 8.270 nan 0.000 0.438 501 L N 4.163 125.384 121.223 -0.004 0.000 2.472 501 L HA 0.300 4.640 4.340 -0.000 0.000 0.260 501 L C -1.412 175.456 176.870 -0.004 0.000 1.209 501 L CA -1.735 53.102 54.840 -0.004 0.000 0.817 501 L CB 0.097 42.154 42.059 -0.005 0.000 1.106 501 L HN 0.506 nan 8.230 nan 0.000 0.479 502 P HA 0.175 nan 4.420 nan 0.000 0.274 502 P C -0.094 177.204 177.300 -0.004 0.000 1.237 502 P CA -0.420 62.677 63.100 -0.004 0.000 0.793 502 P CB 0.415 32.112 31.700 -0.005 0.000 0.977 503 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