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_F 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 -0.253 0.000 1.182 475 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 475 V CB 0.000 31.730 31.823 -0.155 0.000 1.184 476 N N 4.031 122.630 118.700 -0.169 0.000 2.362 476 N HA 0.616 5.356 4.740 0.000 0.000 0.298 476 N C -0.167 175.327 175.510 -0.026 0.000 1.048 476 N CA -0.759 52.204 53.050 -0.146 0.000 0.858 476 N CB 1.575 40.034 38.487 -0.048 0.000 1.218 476 N HN 0.653 nan 8.380 nan 0.000 0.488 477 F N 0.492 120.443 119.950 0.002 0.000 2.446 477 F HA 0.174 4.701 4.527 -0.000 0.000 0.292 477 F C 1.572 177.374 175.800 0.002 0.000 1.096 477 F CA 0.066 58.067 58.000 0.002 0.000 1.438 477 F CB -0.111 38.890 39.000 0.002 0.000 1.107 477 F HN 0.447 nan 8.300 nan 0.000 0.546 478 D N 0.159 120.669 120.400 0.183 0.000 2.351 478 D HA -0.171 4.469 4.640 0.000 0.000 0.216 478 D C 1.988 178.335 176.300 0.078 0.000 0.968 478 D CA 0.775 54.837 54.000 0.103 0.000 0.899 478 D CB -0.336 40.504 40.800 0.067 0.000 0.907 478 D HN 0.301 nan 8.370 nan 0.000 0.514 479 D N 0.230 120.683 120.400 0.089 0.000 2.104 479 D HA -0.105 4.535 4.640 0.000 0.000 0.194 479 D C 0.546 176.885 176.300 0.065 0.000 0.994 479 D CA 0.488 54.528 54.000 0.067 0.000 0.830 479 D CB 0.240 41.081 40.800 0.068 0.000 0.959 479 D HN 0.208 nan 8.370 nan 0.000 0.452 480 I N 1.544 122.166 120.570 0.088 0.000 2.406 480 I HA 0.149 4.319 4.170 0.000 0.000 0.293 480 I C 0.274 176.412 176.117 0.035 0.000 1.101 480 I CA -0.362 60.973 61.300 0.058 0.000 1.334 480 I CB 0.985 39.019 38.000 0.056 0.000 1.421 480 I HN -0.052 nan 8.210 nan 0.000 0.513 481 A N 4.958 127.793 122.820 0.025 0.000 2.374 481 A HA 0.852 5.172 4.320 0.000 0.000 0.317 481 A C -0.374 177.215 177.584 0.010 0.000 1.094 481 A CA -0.512 51.535 52.037 0.016 0.000 0.765 481 A CB 1.977 20.987 19.000 0.017 0.000 1.268 481 A HN 0.541 nan 8.150 nan 0.000 0.438 482 S N 0.319 116.022 115.700 0.005 0.000 2.581 482 S HA 0.326 4.796 4.470 0.000 0.000 0.306 482 S C -0.880 173.721 174.600 0.001 0.000 1.080 482 S CA -0.067 58.136 58.200 0.004 0.000 0.925 482 S CB 1.065 64.269 63.200 0.007 0.000 1.128 482 S HN 1.514 nan 8.310 nan 0.000 0.451 483 S N 3.389 119.089 115.700 0.000 0.000 2.503 483 S HA 0.175 4.645 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 -0.178 58.024 58.200 0.002 0.000 1.124 483 S CB -0.209 62.994 63.200 0.005 0.000 1.207 483 S HN 0.651 nan 8.310 nan 0.000 0.538 484 E N 5.125 125.324 120.200 -0.001 0.000 2.070 484 E HA 0.056 4.406 4.350 0.000 0.000 0.282 484 E C -0.193 176.400 176.600 -0.012 0.000 1.104 484 E CA -0.571 55.827 56.400 -0.005 0.000 0.876 484 E CB 0.215 29.909 29.700 -0.009 0.000 1.055 484 E HN 0.605 nan 8.360 nan 0.000 0.401 485 N N 3.593 122.290 118.700 -0.005 0.000 2.395 485 N HA -0.001 4.739 4.740 0.000 0.000 0.246 485 N C 0.158 175.611 175.510 -0.094 0.000 1.246 485 N CA 0.269 53.313 53.050 -0.010 0.000 0.879 485 N CB 0.484 39.005 38.487 0.058 0.000 1.098 485 N HN 0.457 nan 8.380 nan 0.000 0.444 486 L N 1.185 122.323 121.223 -0.142 0.000 2.476 486 L HA 0.105 4.445 4.340 0.000 0.000 0.264 486 L C 0.529 177.096 176.870 -0.504 0.000 1.224 486 L CA -0.579 54.122 54.840 -0.232 0.000 0.821 486 L CB 0.177 42.137 42.059 -0.165 0.000 1.101 486 L HN 0.178 nan 8.230 nan 0.000 0.488 487 L N 1.370 122.375 121.223 -0.362 0.000 2.349 487 L HA 0.222 4.562 4.340 0.000 0.000 0.275 487 L C -0.046 176.597 176.870 -0.379 0.000 1.115 487 L CA 0.066 54.697 54.840 -0.349 0.000 0.820 487 L CB 0.258 42.228 42.059 -0.147 0.000 1.135 487 L HN 0.460 nan 8.230 nan 0.000 0.445 488 H N 5.129 124.197 119.070 -0.003 0.000 2.691 488 H HA 0.246 4.802 4.556 0.000 0.000 0.281 488 H C 1.023 176.349 175.328 -0.003 0.000 1.121 488 H CA -0.416 55.630 56.048 -0.003 0.000 1.254 488 H CB 1.494 31.254 29.762 -0.004 0.000 1.390 488 H HN 0.537 nan 8.280 nan 0.000 0.491 489 L N 1.517 122.795 121.223 0.092 0.000 2.201 489 L HA -0.135 4.205 4.340 0.000 0.000 0.212 489 L C 2.341 179.241 176.870 0.050 0.000 1.105 489 L CA 1.591 56.462 54.840 0.052 0.000 0.775 489 L CB -0.139 41.938 42.059 0.030 0.000 0.913 489 L HN 0.529 nan 8.230 nan 0.000 0.440 490 T N -3.638 110.951 114.554 0.058 0.000 3.085 490 T HA 0.050 4.400 4.350 0.000 0.000 0.263 490 T C 1.826 176.542 174.700 0.026 0.000 1.127 490 T CA 0.618 62.737 62.100 0.032 0.000 1.103 490 T CB -0.030 68.850 68.868 0.020 0.000 0.921 490 T HN 0.266 nan 8.240 nan 0.000 0.510 491 A N 2.017 124.865 122.820 0.046 0.000 2.015 491 A HA 0.008 4.328 4.320 0.000 0.000 0.219 491 A C 2.240 179.838 177.584 0.023 0.000 1.163 491 A CA 1.042 53.098 52.037 0.031 0.000 0.646 491 A CB -0.478 18.558 19.000 0.060 0.000 0.806 491 A HN 0.534 nan 8.150 nan 0.000 0.448 492 N N -0.503 118.213 118.700 0.025 0.000 2.203 492 N HA 0.080 4.820 4.740 0.000 0.000 0.207 492 N C -0.320 175.197 175.510 0.012 0.000 1.130 492 N CA -0.092 52.969 53.050 0.017 0.000 0.861 492 N CB 0.358 38.856 38.487 0.019 0.000 1.005 492 N HN 0.480 nan 8.380 nan 0.000 0.507 493 R N 1.582 122.088 120.500 0.011 0.000 2.694 493 R HA 0.176 4.516 4.340 0.000 0.000 0.268 493 R C -2.109 174.194 176.300 0.005 0.000 1.061 493 R CA -0.975 55.130 56.100 0.007 0.000 1.133 493 R CB -0.399 29.904 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 -1.121 176.180 177.300 0.001 0.000 1.182 494 P CA 0.257 63.359 63.100 0.002 0.000 0.761 494 P CB 0.546 32.247 31.700 0.002 0.000 0.795 495 K N 2.765 123.165 120.400 0.001 0.000 2.123 495 K HA 0.533 4.853 4.320 0.000 0.000 0.259 495 K C 0.228 176.827 176.600 -0.001 0.000 0.960 495 K CA -0.487 55.800 56.287 -0.001 0.000 0.872 495 K CB 1.196 33.696 32.500 -0.001 0.000 1.079 495 K HN 0.432 nan 8.250 nan 0.000 0.440 496 M N 4.686 124.285 119.600 -0.002 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 -1.890 53.409 55.300 -0.001 0.000 1.011 496 M CB 0.682 33.281 32.600 -0.002 0.000 1.328 496 M HN 0.450 nan 8.290 nan 0.000 0.396 497 P HA 0.281 nan 4.420 nan 0.000 0.274 497 P C 0.181 177.480 177.300 -0.002 0.000 1.246 497 P CA 0.325 63.424 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 0.789 109.588 108.800 -0.002 0.000 2.353 498 G HA2 -0.214 3.746 3.960 0.000 0.000 0.294 498 G HA3 -0.214 3.746 3.960 0.000 0.000 0.294 498 G C -0.194 174.705 174.900 -0.002 0.000 1.077 498 G CA -0.279 44.820 45.100 -0.002 0.000 1.098 498 G HN 0.697 nan 8.290 nan 0.000 0.511 499 R N -0.996 119.502 120.500 -0.003 0.000 2.750 499 R HA 0.632 4.972 4.340 0.000 0.000 0.281 499 R C 0.311 176.609 176.300 -0.003 0.000 0.972 499 R CA -1.183 54.916 56.100 -0.003 0.000 0.912 499 R CB 1.190 31.489 30.300 -0.003 0.000 1.187 499 R HN 0.204 nan 8.270 nan 0.000 0.464 500 R N 1.426 121.924 120.500 -0.003 0.000 2.537 500 R HA 0.153 4.493 4.340 0.000 0.000 0.280 500 R C -0.135 176.163 176.300 -0.003 0.000 1.058 500 R CA 0.052 56.151 56.100 -0.003 0.000 1.057 500 R CB 0.200 30.498 30.300 -0.003 0.000 0.973 500 R HN 0.408 nan 8.270 nan 0.000 0.438 501 L N 4.232 125.453 121.223 -0.004 0.000 2.472 501 L HA 0.295 4.635 4.340 0.000 0.000 0.260 501 L C -1.410 175.457 176.870 -0.004 0.000 1.209 501 L CA -1.724 53.113 54.840 -0.004 0.000 0.817 501 L CB 0.083 42.139 42.059 -0.005 0.000 1.106 501 L HN 0.506 nan 8.230 nan 0.000 0.479 502 P HA 0.168 nan 4.420 nan 0.000 0.272 502 P C -0.067 177.231 177.300 -0.004 0.000 1.230 502 P CA -0.411 62.686 63.100 -0.004 0.000 0.788 502 P CB 0.410 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