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_I 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 -0.251 0.000 1.182 475 V CA 0.000 62.207 62.300 -0.155 0.000 1.235 475 V CB 0.000 31.730 31.823 -0.154 0.000 1.184 476 N N 4.021 122.620 118.700 -0.169 0.000 2.362 476 N HA 0.615 5.355 4.740 0.000 0.000 0.298 476 N C -0.152 175.339 175.510 -0.031 0.000 1.048 476 N CA -0.761 52.201 53.050 -0.147 0.000 0.858 476 N CB 1.565 40.022 38.487 -0.049 0.000 1.218 476 N HN 0.652 nan 8.380 nan 0.000 0.488 477 F N 0.511 120.462 119.950 0.002 0.000 2.446 477 F HA 0.169 4.696 4.527 0.000 0.000 0.292 477 F C 1.582 177.383 175.800 0.002 0.000 1.096 477 F CA 0.075 58.076 58.000 0.002 0.000 1.438 477 F CB -0.117 38.884 39.000 0.002 0.000 1.107 477 F HN 0.447 nan 8.300 nan 0.000 0.546 478 D N 0.158 120.668 120.400 0.183 0.000 2.351 478 D HA -0.173 4.467 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 0.789 54.850 54.000 0.103 0.000 0.899 478 D CB -0.341 40.499 40.800 0.067 0.000 0.907 478 D HN 0.303 nan 8.370 nan 0.000 0.514 479 D N 0.215 120.668 120.400 0.088 0.000 2.097 479 D HA -0.103 4.537 4.640 0.000 0.000 0.195 479 D C 0.545 176.884 176.300 0.065 0.000 0.989 479 D CA 0.475 54.515 54.000 0.066 0.000 0.827 479 D CB 0.246 41.086 40.800 0.067 0.000 0.966 479 D HN 0.208 nan 8.370 nan 0.000 0.456 480 I N 1.556 122.179 120.570 0.088 0.000 2.406 480 I HA 0.153 4.323 4.170 0.000 0.000 0.293 480 I C 0.270 176.408 176.117 0.035 0.000 1.101 480 I CA -0.365 60.971 61.300 0.059 0.000 1.334 480 I CB 0.987 39.021 38.000 0.057 0.000 1.421 480 I HN -0.055 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 -0.380 177.210 177.584 0.010 0.000 1.094 481 A CA -0.515 51.532 52.037 0.016 0.000 0.765 481 A CB 1.988 20.998 19.000 0.017 0.000 1.268 481 A HN 0.540 nan 8.150 nan 0.000 0.438 482 S N 0.310 116.013 115.700 0.006 0.000 2.596 482 S HA 0.328 4.798 4.470 0.000 0.000 0.305 482 S C -0.870 173.731 174.600 0.002 0.000 1.086 482 S CA -0.050 58.153 58.200 0.004 0.000 0.909 482 S CB 1.077 64.281 63.200 0.008 0.000 1.106 482 S HN 1.531 nan 8.310 nan 0.000 0.450 483 S N 3.393 119.093 115.700 0.001 0.000 2.503 483 S HA 0.172 4.642 4.470 0.000 0.000 0.317 483 S C 0.100 174.702 174.600 0.005 0.000 1.162 483 S CA -0.176 58.026 58.200 0.003 0.000 1.124 483 S CB -0.230 62.973 63.200 0.006 0.000 1.207 483 S HN 0.650 nan 8.310 nan 0.000 0.538 484 E N 5.112 125.312 120.200 0.000 0.000 2.070 484 E HA 0.055 4.405 4.350 0.000 0.000 0.282 484 E C -0.207 176.387 176.600 -0.010 0.000 1.104 484 E CA -0.566 55.831 56.400 -0.004 0.000 0.876 484 E CB 0.206 29.901 29.700 -0.008 0.000 1.055 484 E HN 0.602 nan 8.360 nan 0.000 0.401 485 N N 3.620 122.318 118.700 -0.004 0.000 2.395 485 N HA -0.005 4.735 4.740 0.000 0.000 0.246 485 N C 0.174 175.630 175.510 -0.090 0.000 1.246 485 N CA 0.264 53.311 53.050 -0.006 0.000 0.879 485 N CB 0.480 39.004 38.487 0.061 0.000 1.098 485 N HN 0.462 nan 8.380 nan 0.000 0.444 486 L N 1.239 122.384 121.223 -0.130 0.000 2.479 486 L HA 0.068 4.408 4.340 0.000 0.000 0.270 486 L C 0.547 177.111 176.870 -0.509 0.000 1.236 486 L CA -0.467 54.238 54.840 -0.226 0.000 0.823 486 L CB 0.159 42.130 42.059 -0.148 0.000 1.098 486 L HN 0.183 nan 8.230 nan 0.000 0.500 487 L N 1.376 122.379 121.223 -0.368 0.000 2.326 487 L HA 0.242 4.582 4.340 0.000 0.000 0.278 487 L C -0.071 176.564 176.870 -0.392 0.000 1.092 487 L CA 0.019 54.643 54.840 -0.360 0.000 0.810 487 L CB 0.392 42.360 42.059 -0.152 0.000 1.153 487 L HN 0.465 nan 8.230 nan 0.000 0.439 488 H N 5.074 124.142 119.070 -0.003 0.000 2.718 488 H HA 0.249 4.805 4.556 0.000 0.000 0.295 488 H C 1.022 176.348 175.328 -0.003 0.000 1.051 488 H CA -0.428 55.618 56.048 -0.003 0.000 1.260 488 H CB 1.513 31.273 29.762 -0.004 0.000 1.403 488 H HN 0.532 nan 8.280 nan 0.000 0.488 489 L N 1.497 122.774 121.223 0.091 0.000 2.201 489 L HA -0.138 4.202 4.340 0.000 0.000 0.212 489 L C 2.307 179.207 176.870 0.050 0.000 1.105 489 L CA 1.617 56.488 54.840 0.051 0.000 0.775 489 L CB -0.146 41.931 42.059 0.030 0.000 0.913 489 L HN 0.529 nan 8.230 nan 0.000 0.440 490 T N -3.747 110.842 114.554 0.059 0.000 3.085 490 T HA 0.066 4.416 4.350 0.000 0.000 0.263 490 T C 1.831 176.547 174.700 0.027 0.000 1.127 490 T CA 0.595 62.714 62.100 0.032 0.000 1.103 490 T CB -0.007 68.873 68.868 0.019 0.000 0.921 490 T HN 0.263 nan 8.240 nan 0.000 0.510 491 A N 2.054 124.902 122.820 0.048 0.000 2.019 491 A HA 0.003 4.323 4.320 0.000 0.000 0.219 491 A C 2.234 179.832 177.584 0.025 0.000 1.164 491 A CA 1.046 53.104 52.037 0.034 0.000 0.644 491 A CB -0.483 18.556 19.000 0.066 0.000 0.805 491 A HN 0.535 nan 8.150 nan 0.000 0.449 492 N N -0.518 118.198 118.700 0.026 0.000 2.203 492 N HA 0.080 4.820 4.740 0.000 0.000 0.207 492 N C -0.329 175.188 175.510 0.012 0.000 1.130 492 N CA -0.097 52.964 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 0.481 nan 8.380 nan 0.000 0.507 493 R N 1.604 122.110 120.500 0.011 0.000 2.694 493 R HA 0.172 4.512 4.340 0.000 0.000 0.268 493 R C -2.111 174.192 176.300 0.005 0.000 1.061 493 R CA -0.966 55.138 56.100 0.007 0.000 1.133 493 R CB -0.408 29.895 30.300 0.007 0.000 1.020 493 R HN 0.072 nan 8.270 nan 0.000 0.475 494 P HA -0.036 nan 4.420 nan 0.000 0.262 494 P C -1.124 176.177 177.300 0.001 0.000 1.182 494 P CA 0.258 63.360 63.100 0.003 0.000 0.761 494 P CB 0.549 32.250 31.700 0.002 0.000 0.795 495 K N 2.798 123.198 120.400 0.001 0.000 2.123 495 K HA 0.531 4.851 4.320 0.000 0.000 0.259 495 K C 0.240 176.840 176.600 -0.001 0.000 0.960 495 K CA -0.489 55.798 56.287 -0.000 0.000 0.872 495 K CB 1.170 33.670 32.500 -0.001 0.000 1.079 495 K HN 0.433 nan 8.250 nan 0.000 0.440 496 M N 4.651 124.250 119.600 -0.001 0.000 2.131 496 M HA 0.274 4.754 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 0.682 33.281 32.600 -0.001 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 0.169 177.468 177.300 -0.002 0.000 1.246 497 P CA 0.320 63.419 63.100 -0.002 0.000 0.795 497 P CB 0.560 32.260 31.700 -0.001 0.000 1.006 498 G N 0.814 109.613 108.800 -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 -0.208 174.691 174.900 -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 -0.983 119.515 120.500 -0.002 0.000 2.750 499 R HA 0.627 4.967 4.340 0.000 0.000 0.281 499 R C 0.276 176.574 176.300 -0.003 0.000 0.972 499 R CA -1.194 54.904 56.100 -0.003 0.000 0.912 499 R CB 1.197 31.495 30.300 -0.003 0.000 1.187 499 R HN 0.206 nan 8.270 nan 0.000 0.464 500 R N 1.434 121.933 120.500 -0.003 0.000 2.537 500 R HA 0.147 4.487 4.340 0.000 0.000 0.280 500 R C -0.101 176.197 176.300 -0.003 0.000 1.058 500 R CA 0.047 56.145 56.100 -0.003 0.000 1.057 500 R CB 0.172 30.470 30.300 -0.002 0.000 0.973 500 R HN 0.410 nan 8.270 nan 0.000 0.438 501 L N 4.228 125.448 121.223 -0.004 0.000 2.472 501 L HA 0.270 4.610 4.340 0.000 0.000 0.260 501 L C -1.404 175.464 176.870 -0.004 0.000 1.209 501 L CA -1.667 53.171 54.840 -0.004 0.000 0.817 501 L CB 0.050 42.106 42.059 -0.005 0.000 1.106 501 L HN 0.504 nan 8.230 nan 0.000 0.479 502 P HA 0.176 nan 4.420 nan 0.000 0.274 502 P C -0.087 177.211 177.300 -0.004 0.000 1.246 502 P CA -0.426 62.672 63.100 -0.004 0.000 0.795 502 P CB 0.422 32.119 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