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 2fyz_1_D DATA FIRST_RESID 448 DATA SEQUENCE DISTELSKVN ASLQNTVKYI KESNHQLQSV I 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 176.300 176.300 0.001 0.000 2.045 448 D CA 0.000 54.000 54.000 0.001 0.000 0.868 448 D CB 0.000 40.800 40.800 0.000 0.000 0.688 449 I N 1.009 121.580 120.570 0.001 0.000 2.333 449 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 449 I C 2.301 178.419 176.117 0.001 0.000 1.106 449 I CA 1.110 62.411 61.300 0.001 0.000 1.411 449 I CB -0.205 37.795 38.000 0.001 0.000 1.082 449 I HN 0.448 nan 8.210 nan 0.000 0.420 450 S N 0.039 115.739 115.700 0.000 0.000 2.382 450 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 450 S C 1.976 176.575 174.600 -0.000 0.000 1.027 450 S CA 1.782 59.982 58.200 -0.000 0.000 0.991 450 S CB -0.956 62.243 63.200 -0.000 0.000 0.823 450 S HN 0.345 nan 8.310 nan 0.000 0.469 451 T N 2.091 116.645 114.554 0.000 0.000 2.708 451 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 451 T C 1.848 176.549 174.700 0.001 0.000 1.037 451 T CA 1.446 63.546 62.100 0.000 0.000 1.146 451 T CB -0.372 68.496 68.868 0.000 0.000 0.865 451 T HN 0.377 nan 8.240 nan 0.000 0.435 452 E N 0.978 121.178 120.200 0.001 0.000 2.110 452 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 452 E C 2.298 178.899 176.600 0.002 0.000 0.988 452 E CA 0.716 57.117 56.400 0.002 0.000 0.804 452 E CB -0.356 29.345 29.700 0.002 0.000 0.745 452 E HN 0.465 nan 8.360 nan 0.000 0.458 453 L N 1.109 122.333 121.223 0.001 0.000 2.141 453 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 453 L C 2.620 179.491 176.870 0.000 0.000 1.094 453 L CA 1.355 56.195 54.840 0.001 0.000 0.763 453 L CB -0.487 41.572 42.059 0.001 0.000 0.908 453 L HN 0.140 nan 8.230 nan 0.000 0.437 454 S N -0.350 115.350 115.700 -0.000 0.000 2.383 454 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 454 S C 1.910 176.509 174.600 -0.001 0.000 1.026 454 S CA 0.717 58.916 58.200 -0.002 0.000 0.981 454 S CB -0.236 62.963 63.200 -0.002 0.000 0.818 454 S HN 0.357 nan 8.310 nan 0.000 0.472 455 K N 0.800 121.200 120.400 0.000 0.000 2.097 455 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 455 K C 2.098 178.700 176.600 0.003 0.000 1.049 455 K CA 1.275 57.563 56.287 0.002 0.000 0.933 455 K CB -0.519 31.983 32.500 0.003 0.000 0.717 455 K HN 0.261 nan 8.250 nan 0.000 0.442 456 V N 1.901 121.817 119.914 0.003 0.000 2.295 456 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 456 V C 2.084 178.180 176.094 0.003 0.000 1.049 456 V CA 2.058 64.361 62.300 0.005 0.000 1.024 456 V CB -0.644 31.181 31.823 0.004 0.000 0.648 456 V HN 0.406 nan 8.190 nan 0.000 0.447 457 N N 0.595 119.295 118.700 0.000 0.000 2.120 457 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 457 N C 1.743 177.250 175.510 -0.005 0.000 1.024 457 N CA 1.753 54.802 53.050 -0.002 0.000 0.852 457 N CB -0.348 38.137 38.487 -0.004 0.000 1.003 457 N HN 0.406 nan 8.380 nan 0.000 0.424 458 A N -0.321 122.496 122.820 -0.006 0.000 1.883 458 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 458 A C 2.401 179.979 177.584 -0.009 0.000 1.186 458 A CA 2.091 54.122 52.037 -0.010 0.000 0.624 458 A CB -1.092 17.904 19.000 -0.008 0.000 0.822 458 A HN 0.389 nan 8.150 nan 0.000 0.444 459 S N -0.052 115.650 115.700 0.003 0.000 2.353 459 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 459 S C 1.828 176.436 174.600 0.014 0.000 1.035 459 S CA 1.560 59.769 58.200 0.014 0.000 1.025 459 S CB -0.533 62.679 63.200 0.021 0.000 0.902 459 S HN 0.509 nan 8.310 nan 0.000 0.440 460 L N 1.181 122.410 121.223 0.010 0.000 2.127 460 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 460 L C 2.665 179.534 176.870 -0.002 0.000 1.089 460 L CA 1.219 56.065 54.840 0.010 0.000 0.757 460 L CB -0.613 41.450 42.059 0.007 0.000 0.899 460 L HN 0.395 nan 8.230 nan 0.000 0.434 461 Q N -0.308 119.483 119.800 -0.015 0.000 2.119 461 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 461 Q C 1.995 177.956 176.000 -0.064 0.000 0.972 461 Q CA 1.110 56.892 55.803 -0.034 0.000 0.847 461 Q CB -0.009 28.707 28.738 -0.036 0.000 0.903 461 Q HN 0.501 nan 8.270 nan 0.000 0.433 462 N N -0.273 118.386 118.700 -0.069 0.000 2.244 462 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 462 N C 1.651 177.095 175.510 -0.110 0.000 1.016 462 N CA 1.228 54.189 53.050 -0.148 0.000 0.866 462 N CB -0.251 38.184 38.487 -0.087 0.000 0.980 462 N HN 0.154 nan 8.380 nan 0.000 0.430 463 T N 1.146 115.713 114.554 0.022 0.000 2.708 463 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 463 T C 2.167 176.906 174.700 0.065 0.000 1.037 463 T CA 0.918 63.079 62.100 0.101 0.000 1.146 463 T CB -0.230 68.681 68.868 0.072 0.000 0.865 463 T HN -0.049 nan 8.240 nan 0.000 0.435 464 V N 2.013 121.933 119.914 0.010 0.000 2.287 464 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 464 V C 2.530 178.612 176.094 -0.020 0.000 1.053 464 V CA 1.859 64.160 62.300 0.002 0.000 1.027 464 V CB -0.613 31.202 31.823 -0.013 0.000 0.646 464 V HN 0.485 nan 8.190 nan 0.000 0.447 465 K N -0.678 119.663 120.400 -0.098 0.000 2.074 465 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 465 K C 2.160 178.695 176.600 -0.109 0.000 1.048 465 K CA 2.217 58.407 56.287 -0.163 0.000 0.926 465 K CB -0.385 31.925 32.500 -0.316 0.000 0.713 465 K HN 0.595 nan 8.250 nan 0.000 0.444 466 Y N 0.554 120.854 120.300 0.001 0.000 2.263 466 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 466 Y C 2.323 178.229 175.900 0.011 0.000 1.130 466 Y CA 0.580 58.683 58.100 0.004 0.000 1.179 466 Y CB 0.028 38.490 38.460 0.004 0.000 0.998 466 Y HN 0.003 nan 8.280 nan 0.000 0.532 467 I N 0.332 121.000 120.570 0.164 0.000 2.208 467 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 467 I C 2.086 178.255 176.117 0.086 0.000 1.097 467 I CA 1.580 62.941 61.300 0.101 0.000 1.363 467 I CB -0.325 37.715 38.000 0.067 0.000 1.051 467 I HN 0.215 nan 8.210 nan 0.000 0.413 468 K N 0.402 120.843 120.400 0.069 0.000 2.097 468 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 468 K C 2.020 178.676 176.600 0.093 0.000 1.049 468 K CA 1.312 57.636 56.287 0.062 0.000 0.933 468 K CB -0.130 32.386 32.500 0.026 0.000 0.717 468 K HN 0.338 nan 8.250 nan 0.000 0.442 469 E N 0.331 120.592 120.200 0.102 0.000 2.077 469 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 469 E C 2.127 178.812 176.600 0.142 0.000 0.989 469 E CA 1.034 57.507 56.400 0.122 0.000 0.800 469 E CB 0.031 29.832 29.700 0.167 0.000 0.746 469 E HN 0.141 nan 8.360 nan 0.000 0.452 470 S N 0.687 116.460 115.700 0.120 0.000 2.356 470 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 470 S C 1.725 176.373 174.600 0.080 0.000 1.032 470 S CA 1.270 59.522 58.200 0.086 0.000 1.005 470 S CB -0.201 63.039 63.200 0.065 0.000 0.867 470 S HN 0.230 nan 8.310 nan 0.000 0.449 471 N N 0.721 119.471 118.700 0.083 0.000 2.223 471 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 471 N C 1.634 177.189 175.510 0.074 0.000 1.016 471 N CA 1.063 54.152 53.050 0.065 0.000 0.863 471 N CB -0.782 37.740 38.487 0.058 0.000 0.983 471 N HN 0.633 nan 8.380 nan 0.000 0.429 472 H N 1.054 120.137 119.070 0.022 0.000 2.357 472 H HA 0.002 4.558 4.556 0.000 0.000 0.301 472 H C 1.389 176.727 175.328 0.016 0.000 1.082 472 H CA 1.173 57.232 56.048 0.018 0.000 1.342 472 H CB 0.554 30.328 29.762 0.021 0.000 1.389 472 H HN 0.150 nan 8.280 nan 0.000 0.511 473 Q N 0.535 120.392 119.800 0.095 0.000 2.046 473 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 473 Q C 2.645 178.631 176.000 -0.023 0.000 0.975 473 Q CA 0.588 56.413 55.803 0.036 0.000 0.836 473 Q CB -0.667 28.113 28.738 0.070 0.000 0.896 473 Q HN 0.347 nan 8.270 nan 0.000 0.428 474 L N 1.528 122.747 121.223 -0.006 0.000 2.081 474 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 474 L C 2.050 178.897 176.870 -0.037 0.000 1.080 474 L CA 1.697 56.529 54.840 -0.014 0.000 0.754 474 L CB -0.475 41.584 42.059 0.001 0.000 0.893 474 L HN 0.158 nan 8.230 nan 0.000 0.433 475 Q N -0.914 118.846 119.800 -0.066 0.000 2.439 475 Q HA -0.055 4.285 4.340 -0.000 0.000 0.211 475 Q C 2.139 178.087 176.000 -0.088 0.000 0.978 475 Q CA 1.197 56.953 55.803 -0.079 0.000 0.897 475 Q CB -0.442 28.232 28.738 -0.107 0.000 0.956 475 Q HN 0.552 nan 8.270 nan 0.000 0.483 476 S N -0.179 115.464 115.700 -0.095 0.000 2.561 476 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 476 S C 1.052 175.627 174.600 -0.042 0.000 0.977 476 S CA 0.380 58.536 58.200 -0.074 0.000 0.926 476 S CB -0.251 62.907 63.200 -0.070 0.000 0.769 476 S HN 0.395 nan 8.310 nan 0.000 0.533 477 V N 1.894 121.788 119.914 -0.034 0.000 2.461 477 V HA 0.664 4.784 4.120 -0.000 0.000 0.275 477 V C 0.207 176.290 176.094 -0.020 0.000 1.047 477 V CA -0.393 61.894 62.300 -0.022 0.000 0.955 477 V CB -0.514 31.300 31.823 -0.016 0.000 0.988 477 V HN 0.327 nan 8.190 nan 0.000 0.471 478 I N 0.000 120.561 120.570 -0.016 0.000 2.984 478 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 478 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 478 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 478 I HN 0.000 nan 8.210 nan 0.000 0.494