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_0 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 0.000 175.943 176.094 -0.252 0.000 1.182 475 V CA 0.000 62.207 62.300 -0.155 0.000 1.235 475 V CB 0.000 31.731 31.823 -0.154 0.000 1.184 476 N N 4.020 122.620 118.700 -0.167 0.000 2.362 476 N HA 0.612 5.352 4.740 0.000 0.000 0.298 476 N C -0.151 175.345 175.510 -0.024 0.000 1.048 476 N CA -0.764 52.200 53.050 -0.144 0.000 0.858 476 N CB 1.564 40.023 38.487 -0.047 0.000 1.218 476 N HN 0.652 nan 8.380 nan 0.000 0.488 477 F N 0.510 120.462 119.950 0.002 0.000 2.446 477 F HA 0.169 4.696 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 0.076 58.077 58.000 0.002 0.000 1.438 477 F CB -0.100 38.901 39.000 0.002 0.000 1.107 477 F HN 0.449 nan 8.300 nan 0.000 0.546 478 D N 0.123 120.632 120.400 0.182 0.000 2.351 478 D HA -0.168 4.472 4.640 0.000 0.000 0.216 478 D C 1.996 178.342 176.300 0.078 0.000 0.968 478 D CA 0.758 54.819 54.000 0.102 0.000 0.899 478 D CB -0.336 40.504 40.800 0.067 0.000 0.907 478 D HN 0.300 nan 8.370 nan 0.000 0.514 479 D N 0.220 120.673 120.400 0.088 0.000 2.104 479 D HA -0.104 4.536 4.640 0.000 0.000 0.194 479 D C 0.538 176.877 176.300 0.065 0.000 0.994 479 D CA 0.489 54.529 54.000 0.066 0.000 0.830 479 D CB 0.247 41.088 40.800 0.068 0.000 0.959 479 D HN 0.207 nan 8.370 nan 0.000 0.452 480 I N 1.545 122.167 120.570 0.087 0.000 2.406 480 I HA 0.153 4.323 4.170 0.000 0.000 0.293 480 I C 0.265 176.403 176.117 0.034 0.000 1.101 480 I CA -0.364 60.971 61.300 0.057 0.000 1.334 480 I CB 0.993 39.026 38.000 0.055 0.000 1.421 480 I HN -0.053 nan 8.210 nan 0.000 0.513 481 A N 4.946 127.781 122.820 0.025 0.000 2.374 481 A HA 0.852 5.172 4.320 0.000 0.000 0.317 481 A C -0.377 177.213 177.584 0.010 0.000 1.094 481 A CA -0.515 51.531 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 0.337 116.040 115.700 0.005 0.000 2.581 482 S HA 0.321 4.791 4.470 0.000 0.000 0.306 482 S C -0.873 173.728 174.600 0.001 0.000 1.080 482 S CA -0.044 58.158 58.200 0.004 0.000 0.925 482 S CB 1.028 64.233 63.200 0.007 0.000 1.128 482 S HN 1.548 nan 8.310 nan 0.000 0.451 483 S N 3.418 119.118 115.700 0.000 0.000 2.503 483 S HA 0.174 4.644 4.470 0.000 0.000 0.317 483 S C 0.101 174.703 174.600 0.004 0.000 1.162 483 S CA -0.171 58.030 58.200 0.002 0.000 1.124 483 S CB -0.197 63.006 63.200 0.005 0.000 1.207 483 S HN 0.655 nan 8.310 nan 0.000 0.538 484 E N 5.161 125.360 120.200 -0.001 0.000 2.070 484 E HA 0.057 4.407 4.350 0.000 0.000 0.282 484 E C -0.174 176.419 176.600 -0.011 0.000 1.104 484 E CA -0.569 55.828 56.400 -0.005 0.000 0.876 484 E CB 0.215 29.910 29.700 -0.009 0.000 1.055 484 E HN 0.609 nan 8.360 nan 0.000 0.401 485 N N 3.533 122.231 118.700 -0.005 0.000 2.395 485 N HA -0.000 4.740 4.740 0.000 0.000 0.246 485 N C 0.139 175.593 175.510 -0.093 0.000 1.246 485 N CA 0.273 53.317 53.050 -0.009 0.000 0.879 485 N CB 0.484 39.005 38.487 0.057 0.000 1.098 485 N HN 0.459 nan 8.380 nan 0.000 0.444 486 L N 1.201 122.338 121.223 -0.143 0.000 2.476 486 L HA 0.117 4.458 4.340 0.000 0.000 0.264 486 L C 0.511 177.080 176.870 -0.502 0.000 1.224 486 L CA -0.636 54.064 54.840 -0.232 0.000 0.821 486 L CB 0.199 42.160 42.059 -0.163 0.000 1.101 486 L HN 0.178 nan 8.230 nan 0.000 0.488 487 L N 1.515 122.525 121.223 -0.354 0.000 2.349 487 L HA 0.199 4.539 4.340 0.000 0.000 0.275 487 L C -0.020 176.624 176.870 -0.377 0.000 1.115 487 L CA 0.124 54.758 54.840 -0.343 0.000 0.820 487 L CB 0.123 42.094 42.059 -0.146 0.000 1.135 487 L HN 0.458 nan 8.230 nan 0.000 0.445 488 H N 5.189 124.257 119.070 -0.003 0.000 2.673 488 H HA 0.243 4.799 4.556 0.000 0.000 0.293 488 H C 1.002 176.328 175.328 -0.003 0.000 1.065 488 H CA -0.426 55.620 56.048 -0.003 0.000 1.236 488 H CB 1.536 31.296 29.762 -0.004 0.000 1.389 488 H HN 0.540 nan 8.280 nan 0.000 0.481 489 L N 1.560 122.838 121.223 0.092 0.000 2.201 489 L HA -0.126 4.214 4.340 0.000 0.000 0.212 489 L C 2.334 179.234 176.870 0.050 0.000 1.105 489 L CA 1.492 56.362 54.840 0.051 0.000 0.775 489 L CB -0.106 41.971 42.059 0.030 0.000 0.913 489 L HN 0.535 nan 8.230 nan 0.000 0.440 490 T N -3.616 110.973 114.554 0.058 0.000 3.085 490 T HA 0.039 4.389 4.350 0.000 0.000 0.263 490 T C 1.834 176.550 174.700 0.027 0.000 1.127 490 T CA 0.635 62.755 62.100 0.033 0.000 1.103 490 T CB -0.031 68.849 68.868 0.020 0.000 0.921 490 T HN 0.263 nan 8.240 nan 0.000 0.510 491 A N 2.050 124.898 122.820 0.047 0.000 2.015 491 A HA 0.005 4.325 4.320 0.000 0.000 0.219 491 A C 2.250 179.848 177.584 0.023 0.000 1.163 491 A CA 1.059 53.115 52.037 0.032 0.000 0.646 491 A CB -0.492 18.545 19.000 0.062 0.000 0.806 491 A HN 0.537 nan 8.150 nan 0.000 0.448 492 N N -0.473 118.242 118.700 0.026 0.000 2.203 492 N HA 0.077 4.817 4.740 0.000 0.000 0.207 492 N C -0.304 175.213 175.510 0.012 0.000 1.130 492 N CA -0.091 52.970 53.050 0.018 0.000 0.861 492 N CB 0.333 38.831 38.487 0.018 0.000 1.005 492 N HN 0.480 nan 8.380 nan 0.000 0.507 493 R N 1.606 122.112 120.500 0.011 0.000 2.694 493 R HA 0.167 4.507 4.340 0.000 0.000 0.268 493 R C -2.105 174.198 176.300 0.005 0.000 1.061 493 R CA -0.975 55.130 56.100 0.007 0.000 1.133 493 R CB -0.368 29.936 30.300 0.006 0.000 1.020 493 R HN 0.074 nan 8.270 nan 0.000 0.475 494 P HA -0.035 nan 4.420 nan 0.000 0.262 494 P C -1.118 176.183 177.300 0.001 0.000 1.182 494 P CA 0.262 63.364 63.100 0.002 0.000 0.761 494 P CB 0.550 32.251 31.700 0.002 0.000 0.795 495 K N 2.728 123.129 120.400 0.001 0.000 2.123 495 K HA 0.534 4.854 4.320 0.000 0.000 0.259 495 K C 0.223 176.822 176.600 -0.001 0.000 0.960 495 K CA -0.489 55.798 56.287 -0.001 0.000 0.872 495 K CB 1.193 33.693 32.500 -0.001 0.000 1.079 495 K HN 0.432 nan 8.250 nan 0.000 0.440 496 M N 4.674 124.273 119.600 -0.001 0.000 2.131 496 M HA 0.276 4.756 4.480 0.000 0.000 0.345 496 M C -2.252 174.047 176.300 -0.002 0.000 1.060 496 M CA -1.892 53.407 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 0.450 nan 8.290 nan 0.000 0.396 497 P HA 0.278 nan 4.420 nan 0.000 0.272 497 P C 0.159 177.458 177.300 -0.002 0.000 1.240 497 P CA 0.321 63.420 63.100 -0.002 0.000 0.791 497 P CB 0.538 32.237 31.700 -0.001 0.000 0.978 498 G N 0.795 109.594 108.800 -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 -0.217 174.681 174.900 -0.002 0.000 1.077 498 G CA -0.280 44.819 45.100 -0.002 0.000 1.098 498 G HN 0.703 nan 8.290 nan 0.000 0.511 499 R N -0.947 119.551 120.500 -0.003 0.000 2.686 499 R HA 0.619 4.959 4.340 0.000 0.000 0.286 499 R C 0.270 176.569 176.300 -0.003 0.000 0.969 499 R CA -1.198 54.901 56.100 -0.003 0.000 0.898 499 R CB 1.215 31.513 30.300 -0.003 0.000 1.183 499 R HN 0.211 nan 8.270 nan 0.000 0.456 500 R N 1.417 121.915 120.500 -0.003 0.000 2.590 500 R HA 0.152 4.492 4.340 0.000 0.000 0.274 500 R C -0.104 176.194 176.300 -0.003 0.000 1.061 500 R CA 0.060 56.158 56.100 -0.003 0.000 1.081 500 R CB 0.178 30.476 30.300 -0.003 0.000 0.984 500 R HN 0.408 nan 8.270 nan 0.000 0.448 501 L N 4.096 125.316 121.223 -0.004 0.000 2.472 501 L HA 0.307 4.647 4.340 0.000 0.000 0.260 501 L C -1.415 175.453 176.870 -0.004 0.000 1.209 501 L CA -1.743 53.094 54.840 -0.004 0.000 0.817 501 L CB 0.098 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 0.174 nan 4.420 nan 0.000 0.272 502 P C -0.100 177.197 177.300 -0.004 0.000 1.240 502 P CA -0.421 62.677 63.100 -0.004 0.000 0.791 502 P CB 0.407 32.105 31.700 -0.005 0.000 0.978 503 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