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_U 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 0.000 175.944 176.094 -0.251 0.000 1.182 475 V CA 0.000 62.208 62.300 -0.154 0.000 1.235 475 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 476 N N 4.036 122.636 118.700 -0.167 0.000 2.362 476 N HA 0.614 5.354 4.740 0.000 0.000 0.298 476 N C -0.152 175.343 175.510 -0.025 0.000 1.048 476 N CA -0.756 52.208 53.050 -0.144 0.000 0.858 476 N CB 1.566 40.025 38.487 -0.047 0.000 1.218 476 N HN 0.653 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 1.585 177.387 175.800 0.002 0.000 1.096 477 F CA 0.073 58.074 58.000 0.002 0.000 1.438 477 F CB -0.123 38.878 39.000 0.002 0.000 1.107 477 F HN 0.447 nan 8.300 nan 0.000 0.546 478 D N 0.167 120.677 120.400 0.184 0.000 2.351 478 D HA -0.173 4.467 4.640 0.000 0.000 0.216 478 D C 1.991 178.338 176.300 0.079 0.000 0.968 478 D CA 0.789 54.850 54.000 0.103 0.000 0.899 478 D CB -0.340 40.500 40.800 0.067 0.000 0.907 478 D HN 0.301 nan 8.370 nan 0.000 0.514 479 D N 0.227 120.680 120.400 0.089 0.000 2.104 479 D HA -0.106 4.534 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 0.487 54.527 54.000 0.067 0.000 0.830 479 D CB 0.234 41.075 40.800 0.069 0.000 0.959 479 D HN 0.209 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 0.148 4.318 4.170 0.000 0.000 0.293 480 I C 0.278 176.416 176.117 0.034 0.000 1.101 480 I CA -0.362 60.972 61.300 0.058 0.000 1.334 480 I CB 0.965 38.998 38.000 0.055 0.000 1.421 480 I HN -0.052 nan 8.210 nan 0.000 0.513 481 A N 4.952 127.787 122.820 0.025 0.000 2.374 481 A HA 0.854 5.174 4.320 0.000 0.000 0.317 481 A C -0.375 177.215 177.584 0.010 0.000 1.094 481 A CA -0.515 51.531 52.037 0.016 0.000 0.765 481 A CB 1.986 20.997 19.000 0.017 0.000 1.268 481 A HN 0.538 nan 8.150 nan 0.000 0.438 482 S N 0.303 116.006 115.700 0.005 0.000 2.581 482 S HA 0.325 4.796 4.470 0.000 0.000 0.306 482 S C -0.878 173.723 174.600 0.001 0.000 1.080 482 S CA -0.064 58.138 58.200 0.004 0.000 0.925 482 S CB 1.058 64.263 63.200 0.007 0.000 1.128 482 S HN 1.515 nan 8.310 nan 0.000 0.451 483 S N 3.390 119.090 115.700 0.000 0.000 2.503 483 S HA 0.172 4.643 4.470 0.000 0.000 0.317 483 S C 0.094 174.696 174.600 0.004 0.000 1.162 483 S CA -0.171 58.031 58.200 0.002 0.000 1.124 483 S CB -0.216 62.987 63.200 0.005 0.000 1.207 483 S HN 0.651 nan 8.310 nan 0.000 0.538 484 E N 5.125 125.325 120.200 -0.001 0.000 2.070 484 E HA 0.059 4.409 4.350 0.000 0.000 0.282 484 E C -0.189 176.405 176.600 -0.011 0.000 1.104 484 E CA -0.575 55.822 56.400 -0.005 0.000 0.876 484 E CB 0.225 29.920 29.700 -0.009 0.000 1.055 484 E HN 0.603 nan 8.360 nan 0.000 0.401 485 N N 3.572 122.269 118.700 -0.005 0.000 2.395 485 N HA 0.006 4.747 4.740 0.000 0.000 0.246 485 N C 0.149 175.604 175.510 -0.093 0.000 1.246 485 N CA 0.251 53.295 53.050 -0.009 0.000 0.879 485 N CB 0.492 39.014 38.487 0.058 0.000 1.098 485 N HN 0.459 nan 8.380 nan 0.000 0.444 486 L N 1.186 122.325 121.223 -0.141 0.000 2.476 486 L HA 0.109 4.449 4.340 0.000 0.000 0.264 486 L C 0.514 177.085 176.870 -0.499 0.000 1.224 486 L CA -0.598 54.105 54.840 -0.229 0.000 0.821 486 L CB 0.191 42.154 42.059 -0.160 0.000 1.101 486 L HN 0.179 nan 8.230 nan 0.000 0.488 487 L N 1.448 122.457 121.223 -0.357 0.000 2.349 487 L HA 0.209 4.549 4.340 0.000 0.000 0.275 487 L C -0.035 176.606 176.870 -0.381 0.000 1.115 487 L CA 0.082 54.713 54.840 -0.348 0.000 0.820 487 L CB 0.198 42.168 42.059 -0.147 0.000 1.135 487 L HN 0.457 nan 8.230 nan 0.000 0.445 488 H N 5.177 124.245 119.070 -0.003 0.000 2.673 488 H HA 0.244 4.800 4.556 0.001 0.000 0.293 488 H C 1.025 176.351 175.328 -0.003 0.000 1.065 488 H CA -0.421 55.625 56.048 -0.003 0.000 1.236 488 H CB 1.486 31.245 29.762 -0.004 0.000 1.389 488 H HN 0.539 nan 8.280 nan 0.000 0.481 489 L N 1.534 122.812 121.223 0.092 0.000 2.201 489 L HA -0.133 4.207 4.340 0.000 0.000 0.212 489 L C 2.333 179.233 176.870 0.050 0.000 1.105 489 L CA 1.566 56.437 54.840 0.051 0.000 0.775 489 L CB -0.138 41.939 42.059 0.030 0.000 0.913 489 L HN 0.531 nan 8.230 nan 0.000 0.440 490 T N -3.596 110.992 114.554 0.058 0.000 3.085 490 T HA 0.046 4.396 4.350 0.000 0.000 0.263 490 T C 1.836 176.552 174.700 0.027 0.000 1.127 490 T CA 0.622 62.742 62.100 0.032 0.000 1.103 490 T CB -0.040 68.840 68.868 0.020 0.000 0.921 490 T HN 0.267 nan 8.240 nan 0.000 0.510 491 A N 2.074 124.922 122.820 0.047 0.000 2.019 491 A HA -0.004 4.316 4.320 0.000 0.000 0.219 491 A C 2.246 179.844 177.584 0.023 0.000 1.164 491 A CA 1.077 53.133 52.037 0.032 0.000 0.644 491 A CB -0.489 18.549 19.000 0.063 0.000 0.805 491 A HN 0.535 nan 8.150 nan 0.000 0.449 492 N N -0.491 118.224 118.700 0.026 0.000 2.203 492 N HA 0.078 4.818 4.740 0.000 0.000 0.207 492 N C -0.318 175.199 175.510 0.012 0.000 1.130 492 N CA -0.090 52.971 53.050 0.018 0.000 0.861 492 N CB 0.346 38.844 38.487 0.019 0.000 1.005 492 N HN 0.484 nan 8.380 nan 0.000 0.507 493 R N 1.567 122.073 120.500 0.011 0.000 2.694 493 R HA 0.183 4.523 4.340 0.000 0.000 0.268 493 R C -2.112 174.191 176.300 0.005 0.000 1.061 493 R CA -1.002 55.102 56.100 0.007 0.000 1.133 493 R CB -0.402 29.902 30.300 0.006 0.000 1.020 493 R HN 0.069 nan 8.270 nan 0.000 0.475 494 P HA -0.034 nan 4.420 nan 0.000 0.262 494 P C -1.123 176.178 177.300 0.001 0.000 1.182 494 P CA 0.250 63.351 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 2.768 123.168 120.400 0.001 0.000 2.123 495 K HA 0.532 4.852 4.320 0.000 0.000 0.259 495 K C 0.231 176.831 176.600 -0.001 0.000 0.960 495 K CA -0.487 55.800 56.287 -0.001 0.000 0.872 495 K CB 1.185 33.684 32.500 -0.001 0.000 1.079 495 K HN 0.432 nan 8.250 nan 0.000 0.440 496 M N 4.668 124.268 119.600 -0.001 0.000 2.131 496 M HA 0.274 4.754 4.480 0.000 0.000 0.345 496 M C -2.247 174.052 176.300 -0.002 0.000 1.060 496 M CA -1.894 53.405 55.300 -0.001 0.000 1.011 496 M CB 0.683 33.282 32.600 -0.002 0.000 1.328 496 M HN 0.453 nan 8.290 nan 0.000 0.396 497 P HA 0.278 nan 4.420 nan 0.000 0.272 497 P C 0.170 177.469 177.300 -0.002 0.000 1.240 497 P CA 0.319 63.418 63.100 -0.002 0.000 0.791 497 P CB 0.543 32.242 31.700 -0.001 0.000 0.978 498 G N 0.783 109.581 108.800 -0.002 0.000 2.353 498 G HA2 -0.213 3.747 3.960 0.000 0.000 0.294 498 G HA3 -0.213 3.747 3.960 0.000 0.000 0.294 498 G C -0.203 174.696 174.900 -0.002 0.000 1.077 498 G CA -0.272 44.827 45.100 -0.002 0.000 1.098 498 G HN 0.703 nan 8.290 nan 0.000 0.511 499 R N -0.992 119.507 120.500 -0.003 0.000 2.750 499 R HA 0.626 4.966 4.340 0.000 0.000 0.281 499 R C 0.272 176.570 176.300 -0.003 0.000 0.972 499 R CA -1.193 54.905 56.100 -0.003 0.000 0.912 499 R CB 1.207 31.505 30.300 -0.003 0.000 1.187 499 R HN 0.205 nan 8.270 nan 0.000 0.464 500 R N 1.431 121.929 120.500 -0.003 0.000 2.537 500 R HA 0.158 4.499 4.340 0.000 0.000 0.280 500 R C -0.124 176.174 176.300 -0.003 0.000 1.058 500 R CA 0.038 56.136 56.100 -0.003 0.000 1.057 500 R CB 0.194 30.492 30.300 -0.003 0.000 0.973 500 R HN 0.407 nan 8.270 nan 0.000 0.438 501 L N 4.202 125.423 121.223 -0.004 0.000 2.472 501 L HA 0.288 4.628 4.340 0.000 0.000 0.260 501 L C -1.406 175.461 176.870 -0.004 0.000 1.209 501 L CA -1.704 53.133 54.840 -0.004 0.000 0.817 501 L CB 0.057 42.113 42.059 -0.005 0.000 1.106 501 L HN 0.500 nan 8.230 nan 0.000 0.479 502 P HA 0.169 nan 4.420 nan 0.000 0.272 502 P C -0.075 177.223 177.300 -0.004 0.000 1.230 502 P CA -0.409 62.688 63.100 -0.004 0.000 0.788 502 P CB 0.419 32.117 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