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_C 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 -0.255 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 -0.154 0.000 1.184 476 N N 4.059 122.656 118.700 -0.172 0.000 2.362 476 N HA 0.611 5.351 4.740 0.000 0.000 0.298 476 N C -0.158 175.331 175.510 -0.035 0.000 1.048 476 N CA -0.761 52.199 53.050 -0.150 0.000 0.858 476 N CB 1.562 40.019 38.487 -0.051 0.000 1.218 476 N HN 0.653 nan 8.380 nan 0.000 0.488 477 F N 0.503 120.455 119.950 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 0.053 58.055 58.000 0.002 0.000 1.438 477 F CB -0.085 38.917 39.000 0.002 0.000 1.107 477 F HN 0.448 nan 8.300 nan 0.000 0.546 478 D N 0.130 120.637 120.400 0.179 0.000 2.351 478 D HA -0.168 4.472 4.640 0.000 0.000 0.216 478 D C 1.995 178.342 176.300 0.077 0.000 0.968 478 D CA 0.759 54.820 54.000 0.101 0.000 0.899 478 D CB -0.331 40.509 40.800 0.066 0.000 0.907 478 D HN 0.297 nan 8.370 nan 0.000 0.514 479 D N 0.244 120.696 120.400 0.087 0.000 2.104 479 D HA -0.106 4.534 4.640 0.000 0.000 0.194 479 D C 0.543 176.882 176.300 0.065 0.000 0.994 479 D CA 0.498 54.537 54.000 0.066 0.000 0.830 479 D CB 0.238 41.079 40.800 0.067 0.000 0.959 479 D HN 0.209 nan 8.370 nan 0.000 0.452 480 I N 1.553 122.176 120.570 0.088 0.000 2.406 480 I HA 0.148 4.318 4.170 0.000 0.000 0.293 480 I C 0.274 176.412 176.117 0.036 0.000 1.101 480 I CA -0.366 60.969 61.300 0.059 0.000 1.334 480 I CB 0.966 39.000 38.000 0.057 0.000 1.421 480 I HN -0.054 nan 8.210 nan 0.000 0.513 481 A N 4.950 127.785 122.820 0.025 0.000 2.374 481 A HA 0.852 5.172 4.320 0.000 0.000 0.317 481 A C -0.359 177.231 177.584 0.010 0.000 1.094 481 A CA -0.513 51.534 52.037 0.017 0.000 0.765 481 A CB 1.966 20.976 19.000 0.017 0.000 1.268 481 A HN 0.540 nan 8.150 nan 0.000 0.438 482 S N 0.332 116.035 115.700 0.006 0.000 2.581 482 S HA 0.319 4.789 4.470 0.000 0.000 0.306 482 S C -0.869 173.732 174.600 0.002 0.000 1.080 482 S CA -0.060 58.143 58.200 0.005 0.000 0.925 482 S CB 1.034 64.238 63.200 0.008 0.000 1.128 482 S HN 1.528 nan 8.310 nan 0.000 0.451 483 S N 3.405 119.105 115.700 0.001 0.000 2.503 483 S HA 0.171 4.641 4.470 0.000 0.000 0.317 483 S C 0.101 174.704 174.600 0.004 0.000 1.162 483 S CA -0.167 58.034 58.200 0.003 0.000 1.124 483 S CB -0.205 62.998 63.200 0.005 0.000 1.207 483 S HN 0.653 nan 8.310 nan 0.000 0.538 484 E N 5.167 125.366 120.200 -0.001 0.000 2.070 484 E HA 0.057 4.407 4.350 0.000 0.000 0.282 484 E C -0.175 176.418 176.600 -0.012 0.000 1.104 484 E CA -0.574 55.823 56.400 -0.005 0.000 0.876 484 E CB 0.216 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 3.539 122.235 118.700 -0.006 0.000 2.395 485 N HA -0.001 4.739 4.740 0.000 0.000 0.246 485 N C 0.145 175.598 175.510 -0.095 0.000 1.246 485 N CA 0.275 53.319 53.050 -0.011 0.000 0.879 485 N CB 0.482 39.002 38.487 0.055 0.000 1.098 485 N HN 0.456 nan 8.380 nan 0.000 0.444 486 L N 1.171 122.307 121.223 -0.145 0.000 2.476 486 L HA 0.122 4.462 4.340 0.000 0.000 0.264 486 L C 0.521 177.088 176.870 -0.505 0.000 1.224 486 L CA -0.621 54.079 54.840 -0.234 0.000 0.821 486 L CB 0.194 42.156 42.059 -0.162 0.000 1.101 486 L HN 0.177 nan 8.230 nan 0.000 0.488 487 L N 1.400 122.409 121.223 -0.357 0.000 2.349 487 L HA 0.213 4.553 4.340 0.000 0.000 0.275 487 L C -0.037 176.606 176.870 -0.379 0.000 1.115 487 L CA 0.078 54.711 54.840 -0.345 0.000 0.820 487 L CB 0.213 42.184 42.059 -0.146 0.000 1.135 487 L HN 0.462 nan 8.230 nan 0.000 0.445 488 H N 5.126 124.194 119.070 -0.003 0.000 2.673 488 H HA 0.244 4.800 4.556 0.000 0.000 0.293 488 H C 1.010 176.337 175.328 -0.003 0.000 1.065 488 H CA -0.423 55.623 56.048 -0.003 0.000 1.236 488 H CB 1.499 31.258 29.762 -0.004 0.000 1.389 488 H HN 0.536 nan 8.280 nan 0.000 0.481 489 L N 1.534 122.813 121.223 0.093 0.000 2.201 489 L HA -0.132 4.208 4.340 0.000 0.000 0.212 489 L C 2.340 179.240 176.870 0.050 0.000 1.105 489 L CA 1.544 56.415 54.840 0.052 0.000 0.775 489 L CB -0.131 41.947 42.059 0.030 0.000 0.913 489 L HN 0.534 nan 8.230 nan 0.000 0.440 490 T N -3.623 110.966 114.554 0.058 0.000 3.055 490 T HA 0.042 4.392 4.350 0.000 0.000 0.265 490 T C 1.850 176.566 174.700 0.026 0.000 1.111 490 T CA 0.625 62.745 62.100 0.032 0.000 1.118 490 T CB -0.044 68.836 68.868 0.019 0.000 0.909 490 T HN 0.264 nan 8.240 nan 0.000 0.501 491 A N 2.070 124.918 122.820 0.046 0.000 2.019 491 A HA -0.010 4.310 4.320 0.000 0.000 0.219 491 A C 2.247 179.845 177.584 0.023 0.000 1.164 491 A CA 1.103 53.159 52.037 0.031 0.000 0.644 491 A CB -0.507 18.530 19.000 0.061 0.000 0.805 491 A HN 0.540 nan 8.150 nan 0.000 0.449 492 N N -0.521 118.194 118.700 0.025 0.000 2.203 492 N HA 0.077 4.817 4.740 0.000 0.000 0.207 492 N C -0.303 175.214 175.510 0.012 0.000 1.130 492 N CA -0.092 52.968 53.050 0.018 0.000 0.861 492 N CB 0.342 38.840 38.487 0.019 0.000 1.005 492 N HN 0.479 nan 8.380 nan 0.000 0.507 493 R N 1.589 122.096 120.500 0.011 0.000 2.694 493 R HA 0.172 4.512 4.340 0.000 0.000 0.268 493 R C -2.104 174.199 176.300 0.005 0.000 1.061 493 R CA -0.970 55.134 56.100 0.007 0.000 1.133 493 R CB -0.378 29.926 30.300 0.006 0.000 1.020 493 R HN 0.074 nan 8.270 nan 0.000 0.475 494 P HA -0.033 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 0.253 63.355 63.100 0.002 0.000 0.761 494 P CB 0.556 32.257 31.700 0.002 0.000 0.795 495 K N 2.699 123.099 120.400 0.001 0.000 2.123 495 K HA 0.535 4.855 4.320 0.000 0.000 0.259 495 K C 0.214 176.814 176.600 -0.001 0.000 0.960 495 K CA -0.493 55.794 56.287 -0.001 0.000 0.872 495 K CB 1.215 33.714 32.500 -0.001 0.000 1.079 495 K HN 0.432 nan 8.250 nan 0.000 0.440 496 M N 4.696 124.295 119.600 -0.002 0.000 2.131 496 M HA 0.279 4.759 4.480 0.000 0.000 0.345 496 M C -2.256 174.043 176.300 -0.002 0.000 1.060 496 M CA -1.886 53.413 55.300 -0.001 0.000 1.011 496 M CB 0.689 33.288 32.600 -0.002 0.000 1.328 496 M HN 0.448 nan 8.290 nan 0.000 0.396 497 P HA 0.287 nan 4.420 nan 0.000 0.274 497 P C 0.160 177.459 177.300 -0.002 0.000 1.246 497 P CA 0.319 63.418 63.100 -0.002 0.000 0.795 497 P CB 0.563 32.262 31.700 -0.001 0.000 1.006 498 G N 0.810 109.609 108.800 -0.002 0.000 2.353 498 G HA2 -0.211 3.749 3.960 0.000 0.000 0.294 498 G HA3 -0.211 3.749 3.960 0.000 0.000 0.294 498 G C -0.214 174.685 174.900 -0.002 0.000 1.077 498 G CA -0.289 44.809 45.100 -0.002 0.000 1.098 498 G HN 0.702 nan 8.290 nan 0.000 0.511 499 R N -0.971 119.527 120.500 -0.003 0.000 2.750 499 R HA 0.626 4.966 4.340 0.000 0.000 0.281 499 R C 0.264 176.563 176.300 -0.003 0.000 0.972 499 R CA -1.194 54.905 56.100 -0.003 0.000 0.912 499 R CB 1.201 31.500 30.300 -0.003 0.000 1.187 499 R HN 0.206 nan 8.270 nan 0.000 0.464 500 R N 1.435 121.934 120.500 -0.003 0.000 2.537 500 R HA 0.153 4.493 4.340 0.000 0.000 0.280 500 R C -0.115 176.182 176.300 -0.004 0.000 1.058 500 R CA 0.042 56.141 56.100 -0.003 0.000 1.057 500 R CB 0.176 30.474 30.300 -0.003 0.000 0.973 500 R HN 0.409 nan 8.270 nan 0.000 0.438 501 L N 4.213 125.433 121.223 -0.004 0.000 2.472 501 L HA 0.290 4.630 4.340 0.000 0.000 0.260 501 L C -1.414 175.454 176.870 -0.004 0.000 1.209 501 L CA -1.715 53.122 54.840 -0.004 0.000 0.817 501 L CB 0.086 42.142 42.059 -0.005 0.000 1.106 501 L HN 0.501 nan 8.230 nan 0.000 0.479 502 P HA 0.172 nan 4.420 nan 0.000 0.272 502 P C -0.084 177.213 177.300 -0.004 0.000 1.230 502 P CA -0.417 62.681 63.100 -0.004 0.000 0.788 502 P CB 0.423 32.120 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