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 2ach_1_B DATA FIRST_RESID 460 DATA SEQUENCE TRTIVRFNRP FLMIIVPTDT QNIFFMSKVT NPKQA 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 460 T HA 0.000 nan 4.350 nan 0.000 0.228 460 T C 0.000 174.692 174.700 -0.013 0.000 1.109 460 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 460 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 461 R N 1.529 122.021 120.500 -0.013 0.000 2.623 461 R HA 0.278 4.618 4.340 -0.000 0.000 0.271 461 R C 0.107 176.396 176.300 -0.018 0.000 1.043 461 R CA -0.008 56.084 56.100 -0.013 0.000 1.083 461 R CB -0.305 29.988 30.300 -0.012 0.000 0.974 461 R HN 0.656 nan 8.270 nan 0.000 0.436 462 T N 4.162 118.706 114.554 -0.017 0.000 2.743 462 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 462 T C 0.710 175.395 174.700 -0.025 0.000 0.908 462 T CA 0.053 62.140 62.100 -0.021 0.000 1.092 462 T CB -0.068 68.791 68.868 -0.016 0.000 0.882 462 T HN 0.299 nan 8.240 nan 0.000 0.531 463 I N 3.852 124.401 120.570 -0.036 0.000 2.382 463 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 463 I C -0.379 175.694 176.117 -0.074 0.000 1.002 463 I CA -1.002 60.273 61.300 -0.042 0.000 1.135 463 I CB 1.817 39.794 38.000 -0.038 0.000 1.288 463 I HN 0.276 nan 8.210 nan 0.000 0.448 464 V N 7.183 127.053 119.914 -0.074 0.000 2.333 464 V HA 0.423 4.543 4.120 -0.000 0.000 0.274 464 V C 0.009 176.004 176.094 -0.164 0.000 1.028 464 V CA -0.613 61.594 62.300 -0.155 0.000 0.851 464 V CB 0.941 32.713 31.823 -0.084 0.000 1.000 464 V HN 0.782 nan 8.190 nan 0.000 0.456 465 R N 3.516 123.860 120.500 -0.259 0.000 2.435 465 R HA 0.514 4.854 4.340 -0.000 0.000 0.308 465 R C -1.209 174.926 176.300 -0.274 0.000 0.975 465 R CA -0.585 55.415 56.100 -0.167 0.000 0.867 465 R CB 0.705 30.955 30.300 -0.083 0.000 1.171 465 R HN 0.384 nan 8.270 nan 0.000 0.470 466 F N 3.808 123.666 119.950 -0.153 0.000 2.666 466 F HA 0.110 4.637 4.527 -0.000 0.000 0.362 466 F C 0.657 176.394 175.800 -0.104 0.000 1.190 466 F CA -0.503 57.367 58.000 -0.217 0.000 1.328 466 F CB 0.086 38.755 39.000 -0.552 0.000 1.682 466 F HN 0.658 nan 8.300 nan 0.000 0.623 467 N N 1.847 120.568 118.700 0.035 0.000 2.455 467 N HA 0.102 4.842 4.740 -0.000 0.000 0.258 467 N C -0.292 175.269 175.510 0.085 0.000 1.158 467 N CA -0.423 52.664 53.050 0.063 0.000 0.893 467 N CB 0.070 38.571 38.487 0.024 0.000 1.173 467 N HN 0.544 nan 8.380 nan 0.000 0.503 468 R N -2.701 117.888 120.500 0.148 0.000 2.664 468 R HA 0.453 4.793 4.340 -0.000 0.000 0.266 468 R C -3.261 173.204 176.300 0.275 0.000 1.046 468 R CA -1.464 54.730 56.100 0.156 0.000 0.885 468 R CB -0.364 29.987 30.300 0.085 0.000 1.254 468 R HN -0.194 nan 8.270 nan 0.000 0.465 469 P HA -0.117 nan 4.420 nan 0.000 0.252 469 P C -1.146 176.319 177.300 0.275 0.000 1.147 469 P CA 0.701 63.909 63.100 0.180 0.000 0.779 469 P CB -0.146 31.601 31.700 0.079 0.000 0.733 470 F N 2.585 122.606 119.950 0.118 0.000 2.598 470 F HA 0.749 5.276 4.527 -0.000 0.000 0.327 470 F C -1.121 174.728 175.800 0.081 0.000 1.057 470 F CA -1.770 56.323 58.000 0.154 0.000 0.957 470 F CB 0.666 39.845 39.000 0.298 0.000 1.278 470 F HN -0.080 nan 8.300 nan 0.000 0.484 471 L N 2.732 124.082 121.223 0.211 0.000 2.325 471 L HA 0.599 4.938 4.340 -0.000 0.000 0.278 471 L C -0.539 176.411 176.870 0.134 0.000 1.023 471 L CA -0.595 54.284 54.840 0.065 0.000 0.811 471 L CB 1.777 43.891 42.059 0.093 0.000 1.249 471 L HN 0.879 nan 8.230 nan 0.000 0.431 472 M N 4.751 124.375 119.600 0.040 0.000 2.204 472 M HA 0.544 5.024 4.480 -0.000 0.000 0.293 472 M C -1.721 174.618 176.300 0.065 0.000 0.994 472 M CA -0.285 55.063 55.300 0.080 0.000 0.925 472 M CB 1.287 33.929 32.600 0.070 0.000 1.577 472 M HN 0.457 nan 8.290 nan 0.000 0.439 473 I N 6.737 127.349 120.570 0.069 0.000 2.502 473 I HA 0.316 4.486 4.170 -0.000 0.000 0.276 473 I C -0.576 175.584 176.117 0.071 0.000 1.057 473 I CA -0.447 60.895 61.300 0.069 0.000 1.163 473 I CB 1.077 39.104 38.000 0.046 0.000 1.288 473 I HN 0.680 nan 8.210 nan 0.000 0.479 474 I N 6.617 127.265 120.570 0.130 0.000 2.483 474 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 474 I C 0.112 176.269 176.117 0.067 0.000 1.112 474 I CA 0.200 61.588 61.300 0.146 0.000 1.350 474 I CB 0.483 38.660 38.000 0.294 0.000 1.419 474 I HN 0.294 nan 8.210 nan 0.000 0.523 475 V N 8.775 128.644 119.914 -0.075 0.000 2.864 475 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 475 V C -2.285 173.575 176.094 -0.390 0.000 1.073 475 V CA -1.733 60.394 62.300 -0.289 0.000 0.956 475 V CB 2.381 34.095 31.823 -0.182 0.000 1.023 475 V HN 0.559 nan 8.190 nan 0.000 0.435 476 P HA 0.319 nan 4.420 nan 0.000 0.277 476 P C 0.369 177.548 177.300 -0.202 0.000 1.240 476 P CA -0.079 62.762 63.100 -0.431 0.000 0.798 476 P CB 1.524 32.892 31.700 -0.553 0.000 0.979 477 T N 0.083 114.574 114.554 -0.105 0.000 2.770 477 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 477 T C 0.372 175.041 174.700 -0.051 0.000 1.039 477 T CA 1.554 63.619 62.100 -0.059 0.000 1.142 477 T CB -0.807 68.045 68.868 -0.025 0.000 0.868 477 T HN 0.617 nan 8.240 nan 0.000 0.435 478 D N 2.389 122.765 120.400 -0.040 0.000 2.600 478 D HA 0.311 4.951 4.640 -0.000 0.000 0.226 478 D C -0.183 176.095 176.300 -0.036 0.000 1.119 478 D CA 0.099 54.086 54.000 -0.022 0.000 1.051 478 D CB -1.042 39.762 40.800 0.006 0.000 1.106 478 D HN 0.102 nan 8.370 nan 0.000 0.491 479 T N -0.330 114.195 114.554 -0.048 0.000 1.787 479 T HA -0.136 4.214 4.350 -0.000 0.000 0.688 479 T C -1.026 173.624 174.700 -0.084 0.000 1.143 479 T CA -0.815 61.254 62.100 -0.052 0.000 3.366 479 T CB -0.190 68.657 68.868 -0.036 0.000 2.220 479 T HN 0.543 nan 8.240 nan 0.000 0.442 480 Q N 1.901 121.662 119.800 -0.064 0.000 2.331 480 Q HA 0.627 4.967 4.340 -0.000 0.000 0.257 480 Q C -0.572 175.386 176.000 -0.070 0.000 0.957 480 Q CA -0.435 55.325 55.803 -0.072 0.000 0.923 480 Q CB 0.521 29.233 28.738 -0.045 0.000 1.212 480 Q HN 0.544 nan 8.270 nan 0.000 0.443 481 N N 3.970 122.606 118.700 -0.107 0.000 2.636 481 N HA 0.323 5.063 4.740 -0.000 0.000 0.261 481 N C -1.537 173.899 175.510 -0.124 0.000 1.195 481 N CA -0.483 52.520 53.050 -0.078 0.000 0.902 481 N CB 1.429 39.887 38.487 -0.048 0.000 1.627 481 N HN 0.525 nan 8.380 nan 0.000 0.491 482 I N 3.250 123.790 120.570 -0.050 0.000 2.304 482 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 482 I C 0.758 176.914 176.117 0.064 0.000 1.018 482 I CA -0.485 60.795 61.300 -0.033 0.000 1.260 482 I CB 0.550 38.547 38.000 -0.004 0.000 1.390 482 I HN 0.495 nan 8.210 nan 0.000 0.475 483 F N 5.394 125.296 119.950 -0.081 0.000 2.037 483 F HA 0.118 4.645 4.527 -0.000 0.000 0.291 483 F C 0.867 176.377 175.800 -0.482 0.000 1.137 483 F CA 0.822 58.679 58.000 -0.237 0.000 1.178 483 F CB -0.363 38.599 39.000 -0.062 0.000 0.995 483 F HN 0.174 nan 8.300 nan 0.000 0.472 484 F N -1.041 119.046 119.950 0.228 0.000 2.575 484 F HA 0.561 5.088 4.527 -0.000 0.000 0.330 484 F C -0.039 175.799 175.800 0.063 0.000 1.056 484 F CA -0.991 57.074 58.000 0.108 0.000 0.964 484 F CB 1.856 40.908 39.000 0.087 0.000 1.258 484 F HN -0.256 nan 8.300 nan 0.000 0.484 485 M N 2.376 122.114 119.600 0.231 0.000 2.296 485 M HA 0.457 4.937 4.480 -0.000 0.000 0.268 485 M C -1.728 174.620 176.300 0.080 0.000 1.048 485 M CA -0.118 55.252 55.300 0.117 0.000 0.966 485 M CB 1.588 34.228 32.600 0.067 0.000 1.912 485 M HN 0.654 nan 8.290 nan 0.000 0.484 486 S N 3.486 119.203 115.700 0.028 0.000 2.627 486 S HA 0.729 5.199 4.470 -0.000 0.000 0.283 486 S C -1.579 172.963 174.600 -0.097 0.000 1.127 486 S CA -0.870 57.312 58.200 -0.031 0.000 0.863 486 S CB 2.549 65.716 63.200 -0.055 0.000 1.121 486 S HN 0.805 nan 8.310 nan 0.000 0.479 487 K N 2.164 122.488 120.400 -0.128 0.000 2.535 487 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 487 K C -1.650 174.803 176.600 -0.244 0.000 0.953 487 K CA -0.610 55.575 56.287 -0.170 0.000 0.863 487 K CB 1.596 34.046 32.500 -0.084 0.000 1.111 487 K HN 0.615 nan 8.250 nan 0.000 0.431 488 V N 4.809 124.440 119.914 -0.472 0.000 2.372 488 V HA 0.050 4.170 4.120 -0.000 0.000 0.261 488 V C 1.382 177.328 176.094 -0.246 0.000 1.055 488 V CA 0.000 62.031 62.300 -0.448 0.000 0.930 488 V CB 0.705 32.017 31.823 -0.851 0.000 1.031 488 V HN 0.943 nan 8.190 nan 0.000 0.479 489 T N 0.717 115.200 114.554 -0.118 0.000 3.044 489 T HA 0.112 4.462 4.350 -0.000 0.000 0.255 489 T C 0.744 175.441 174.700 -0.005 0.000 1.073 489 T CA 0.125 62.200 62.100 -0.042 0.000 1.125 489 T CB 0.143 68.994 68.868 -0.029 0.000 0.908 489 T HN 0.482 nan 8.240 nan 0.000 0.480 490 N N 1.088 119.780 118.700 -0.014 0.000 2.616 490 N HA 0.312 5.052 4.740 -0.000 0.000 0.281 490 N C -2.771 172.746 175.510 0.011 0.000 1.145 490 N CA -1.397 51.662 53.050 0.013 0.000 0.919 490 N CB 2.120 40.612 38.487 0.009 0.000 1.509 490 N HN -0.166 nan 8.380 nan 0.000 0.537 491 P HA -0.089 nan 4.420 nan 0.000 0.215 491 P C -0.207 177.107 177.300 0.023 0.000 1.157 491 P CA 1.418 64.542 63.100 0.041 0.000 0.863 491 P CB 0.117 31.864 31.700 0.080 0.000 0.787 492 K N 0.889 121.304 120.400 0.025 0.000 2.686 492 K HA 0.009 4.329 4.320 -0.000 0.000 0.244 492 K C 1.245 177.850 176.600 0.009 0.000 1.262 492 K CA 0.280 56.577 56.287 0.017 0.000 1.199 492 K CB -0.608 31.903 32.500 0.018 0.000 1.428 492 K HN 0.207 nan 8.250 nan 0.000 0.247 493 Q N 0.713 120.515 119.800 0.004 0.000 2.107 493 Q HA 0.103 4.443 4.340 -0.000 0.000 0.195 493 Q C 0.178 176.178 176.000 -0.001 0.000 0.964 493 Q CA 0.743 56.545 55.803 -0.001 0.000 0.833 493 Q CB 0.245 28.978 28.738 -0.008 0.000 0.910 493 Q HN 0.617 nan 8.270 nan 0.000 0.465 494 A N 0.000 122.819 122.820 -0.002 0.000 0.000 494 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 494 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 494 A CB 0.000 18.997 19.000 -0.006 0.000 0.000 494 A HN 0.000 nan 8.150 nan 0.000 0.000