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_R 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 0.000 175.941 176.094 -0.254 0.000 1.182 475 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 475 V CB 0.000 31.730 31.823 -0.156 0.000 1.184 476 N N 4.023 122.621 118.700 -0.171 0.000 2.362 476 N HA 0.612 5.352 4.740 0.000 0.000 0.298 476 N C -0.151 175.340 175.510 -0.031 0.000 1.048 476 N CA -0.765 52.196 53.050 -0.147 0.000 0.858 476 N CB 1.559 40.017 38.487 -0.049 0.000 1.218 476 N HN 0.653 nan 8.380 nan 0.000 0.488 477 F N 0.511 120.463 119.950 0.002 0.000 2.446 477 F HA 0.170 4.697 4.527 -0.000 0.000 0.292 477 F C 1.574 177.376 175.800 0.002 0.000 1.096 477 F CA 0.068 58.069 58.000 0.002 0.000 1.438 477 F CB -0.091 38.911 39.000 0.002 0.000 1.107 477 F HN 0.448 nan 8.300 nan 0.000 0.546 478 D N 0.130 120.639 120.400 0.181 0.000 2.351 478 D HA -0.169 4.471 4.640 0.000 0.000 0.216 478 D C 1.995 178.342 176.300 0.078 0.000 0.968 478 D CA 0.761 54.822 54.000 0.102 0.000 0.899 478 D CB -0.335 40.504 40.800 0.066 0.000 0.907 478 D HN 0.300 nan 8.370 nan 0.000 0.514 479 D N 0.227 120.680 120.400 0.088 0.000 2.104 479 D HA -0.105 4.535 4.640 0.000 0.000 0.194 479 D C 0.542 176.881 176.300 0.065 0.000 0.994 479 D CA 0.492 54.532 54.000 0.066 0.000 0.830 479 D CB 0.244 41.084 40.800 0.068 0.000 0.959 479 D HN 0.207 nan 8.370 nan 0.000 0.452 480 I N 1.552 122.175 120.570 0.088 0.000 2.406 480 I HA 0.151 4.321 4.170 0.000 0.000 0.293 480 I C 0.268 176.406 176.117 0.035 0.000 1.101 480 I CA -0.365 60.970 61.300 0.059 0.000 1.334 480 I CB 0.982 39.016 38.000 0.057 0.000 1.421 480 I HN -0.052 nan 8.210 nan 0.000 0.513 481 A N 4.948 127.783 122.820 0.025 0.000 2.374 481 A HA 0.853 5.173 4.320 0.000 0.000 0.317 481 A C -0.371 177.219 177.584 0.010 0.000 1.094 481 A CA -0.513 51.534 52.037 0.016 0.000 0.765 481 A CB 1.978 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 0.311 116.015 115.700 0.005 0.000 2.581 482 S HA 0.322 4.792 4.470 0.000 0.000 0.306 482 S C -0.879 173.722 174.600 0.002 0.000 1.080 482 S CA -0.058 58.145 58.200 0.004 0.000 0.925 482 S CB 1.045 64.249 63.200 0.007 0.000 1.128 482 S HN 1.530 nan 8.310 nan 0.000 0.451 483 S N 3.395 119.095 115.700 0.000 0.000 2.503 483 S HA 0.175 4.645 4.470 0.000 0.000 0.317 483 S C 0.095 174.697 174.600 0.004 0.000 1.162 483 S CA -0.176 58.026 58.200 0.002 0.000 1.124 483 S CB -0.200 63.003 63.200 0.005 0.000 1.207 483 S HN 0.651 nan 8.310 nan 0.000 0.538 484 E N 5.159 125.358 120.200 -0.001 0.000 2.070 484 E HA 0.056 4.406 4.350 0.000 0.000 0.282 484 E C -0.178 176.415 176.600 -0.012 0.000 1.104 484 E CA -0.570 55.827 56.400 -0.005 0.000 0.876 484 E CB 0.214 29.908 29.700 -0.009 0.000 1.055 484 E HN 0.607 nan 8.360 nan 0.000 0.401 485 N N 3.548 122.244 118.700 -0.006 0.000 2.395 485 N HA -0.002 4.738 4.740 0.000 0.000 0.246 485 N C 0.150 175.605 175.510 -0.093 0.000 1.246 485 N CA 0.274 53.318 53.050 -0.010 0.000 0.879 485 N CB 0.482 39.001 38.487 0.054 0.000 1.098 485 N HN 0.458 nan 8.380 nan 0.000 0.444 486 L N 1.185 122.325 121.223 -0.139 0.000 2.476 486 L HA 0.112 4.452 4.340 0.000 0.000 0.264 486 L C 0.523 177.096 176.870 -0.496 0.000 1.224 486 L CA -0.598 54.105 54.840 -0.227 0.000 0.821 486 L CB 0.187 42.154 42.059 -0.153 0.000 1.101 486 L HN 0.178 nan 8.230 nan 0.000 0.488 487 L N 1.411 122.422 121.223 -0.353 0.000 2.349 487 L HA 0.216 4.556 4.340 0.000 0.000 0.275 487 L C -0.038 176.603 176.870 -0.381 0.000 1.115 487 L CA 0.069 54.700 54.840 -0.347 0.000 0.820 487 L CB 0.230 42.201 42.059 -0.147 0.000 1.135 487 L HN 0.458 nan 8.230 nan 0.000 0.445 488 H N 5.137 124.206 119.070 -0.003 0.000 2.673 488 H HA 0.245 4.801 4.556 0.000 0.000 0.293 488 H C 1.012 176.339 175.328 -0.003 0.000 1.065 488 H CA -0.426 55.620 56.048 -0.003 0.000 1.236 488 H CB 1.518 31.278 29.762 -0.004 0.000 1.389 488 H HN 0.537 nan 8.280 nan 0.000 0.481 489 L N 1.545 122.823 121.223 0.092 0.000 2.201 489 L HA -0.131 4.209 4.340 0.000 0.000 0.212 489 L C 2.330 179.230 176.870 0.050 0.000 1.105 489 L CA 1.536 56.407 54.840 0.051 0.000 0.775 489 L CB -0.126 41.951 42.059 0.030 0.000 0.913 489 L HN 0.535 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 0.040 4.390 4.350 0.000 0.000 0.265 490 T C 1.849 176.565 174.700 0.027 0.000 1.111 490 T CA 0.629 62.749 62.100 0.033 0.000 1.118 490 T CB -0.044 68.836 68.868 0.020 0.000 0.909 490 T HN 0.265 nan 8.240 nan 0.000 0.501 491 A N 2.100 124.949 122.820 0.047 0.000 2.019 491 A HA -0.013 4.307 4.320 0.000 0.000 0.219 491 A C 2.251 179.849 177.584 0.024 0.000 1.164 491 A CA 1.112 53.169 52.037 0.033 0.000 0.644 491 A CB -0.510 18.529 19.000 0.065 0.000 0.805 491 A HN 0.539 nan 8.150 nan 0.000 0.449 492 N N -0.498 118.218 118.700 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 -0.091 52.969 53.050 0.018 0.000 0.861 492 N CB 0.327 38.826 38.487 0.019 0.000 1.005 492 N HN 0.480 nan 8.380 nan 0.000 0.507 493 R N 1.598 122.104 120.500 0.011 0.000 2.694 493 R HA 0.165 4.505 4.340 0.000 0.000 0.268 493 R C -2.102 174.201 176.300 0.005 0.000 1.061 493 R CA -0.966 55.139 56.100 0.007 0.000 1.133 493 R CB -0.368 29.936 30.300 0.006 0.000 1.020 493 R HN 0.075 nan 8.270 nan 0.000 0.475 494 P HA -0.034 nan 4.420 nan 0.000 0.262 494 P C -1.122 176.178 177.300 0.001 0.000 1.182 494 P CA 0.265 63.367 63.100 0.002 0.000 0.761 494 P CB 0.552 32.253 31.700 0.002 0.000 0.795 495 K N 2.764 123.165 120.400 0.001 0.000 2.123 495 K HA 0.531 4.851 4.320 0.000 0.000 0.259 495 K C 0.223 176.823 176.600 -0.001 0.000 0.960 495 K CA -0.487 55.800 56.287 -0.000 0.000 0.872 495 K CB 1.201 33.700 32.500 -0.001 0.000 1.079 495 K HN 0.433 nan 8.250 nan 0.000 0.440 496 M N 4.742 124.341 119.600 -0.001 0.000 2.131 496 M HA 0.276 4.756 4.480 0.000 0.000 0.345 496 M C -2.245 174.053 176.300 -0.002 0.000 1.060 496 M CA -1.887 53.412 55.300 -0.001 0.000 1.011 496 M CB 0.684 33.283 32.600 -0.002 0.000 1.328 496 M HN 0.452 nan 8.290 nan 0.000 0.396 497 P HA 0.285 nan 4.420 nan 0.000 0.274 497 P C 0.153 177.452 177.300 -0.002 0.000 1.246 497 P CA 0.308 63.407 63.100 -0.002 0.000 0.795 497 P CB 0.547 32.246 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 -0.212 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 -0.216 174.682 174.900 -0.002 0.000 1.077 498 G CA -0.276 44.823 45.100 -0.002 0.000 1.098 498 G HN 0.703 nan 8.290 nan 0.000 0.511 499 R N -0.962 119.536 120.500 -0.003 0.000 2.686 499 R HA 0.620 4.960 4.340 0.000 0.000 0.286 499 R C 0.268 176.566 176.300 -0.003 0.000 0.969 499 R CA -1.198 54.900 56.100 -0.003 0.000 0.898 499 R CB 1.206 31.504 30.300 -0.003 0.000 1.183 499 R HN 0.209 nan 8.270 nan 0.000 0.456 500 R N 1.454 121.952 120.500 -0.003 0.000 2.537 500 R HA 0.141 4.482 4.340 0.000 0.000 0.280 500 R C -0.093 176.205 176.300 -0.003 0.000 1.058 500 R CA 0.074 56.172 56.100 -0.003 0.000 1.057 500 R CB 0.159 30.457 30.300 -0.003 0.000 0.973 500 R HN 0.409 nan 8.270 nan 0.000 0.438 501 L N 4.182 125.403 121.223 -0.004 0.000 2.472 501 L HA 0.295 4.635 4.340 0.000 0.000 0.260 501 L C -1.407 175.460 176.870 -0.004 0.000 1.209 501 L CA -1.712 53.126 54.840 -0.004 0.000 0.817 501 L CB 0.075 42.131 42.059 -0.005 0.000 1.106 501 L HN 0.508 nan 8.230 nan 0.000 0.479 502 P HA 0.181 nan 4.420 nan 0.000 0.274 502 P C -0.116 177.181 177.300 -0.004 0.000 1.246 502 P CA -0.428 62.670 63.100 -0.004 0.000 0.795 502 P CB 0.420 32.117 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