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 3owt_1_C DATA FIRST_RESID 461 DATA SEQUENCE KMIDFATLSK LKKKYQIILD 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 461 K HA 0.000 nan 4.320 nan 0.000 0.191 461 K C 0.000 176.612 176.600 0.020 0.000 0.988 461 K CA 0.000 56.296 56.287 0.015 0.000 0.838 461 K CB 0.000 32.508 32.500 0.014 0.000 1.064 462 M N 2.908 122.522 119.600 0.023 0.000 2.393 462 M HA 0.481 4.961 4.480 -0.000 0.000 0.316 462 M C -0.568 175.759 176.300 0.044 0.000 1.087 462 M CA -1.199 54.122 55.300 0.034 0.000 0.937 462 M CB 1.657 34.274 32.600 0.028 0.000 1.668 462 M HN 0.198 nan 8.290 nan 0.000 0.438 463 I N 1.884 122.490 120.570 0.061 0.000 2.441 463 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 463 I C 0.244 176.417 176.117 0.093 0.000 1.049 463 I CA -0.354 60.984 61.300 0.063 0.000 1.381 463 I CB 0.406 38.441 38.000 0.058 0.000 1.409 463 I HN 0.667 nan 8.210 nan 0.000 0.523 464 D N 4.009 124.451 120.400 0.070 0.000 2.533 464 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 464 D C 0.801 177.178 176.300 0.128 0.000 1.137 464 D CA 0.463 54.516 54.000 0.087 0.000 0.867 464 D CB 0.433 41.261 40.800 0.046 0.000 1.170 464 D HN 0.379 nan 8.370 nan 0.000 0.474 465 F N 3.756 123.702 119.950 -0.006 0.000 2.325 465 F HA 0.058 4.585 4.527 -0.001 0.000 0.299 465 F C 2.127 177.920 175.800 -0.011 0.000 1.090 465 F CA 1.066 59.062 58.000 -0.007 0.000 1.392 465 F CB -0.339 38.658 39.000 -0.004 0.000 1.053 465 F HN 0.543 nan 8.300 nan 0.000 0.521 466 A N -0.536 122.315 122.820 0.050 0.000 1.858 466 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 466 A C 2.234 179.759 177.584 -0.099 0.000 1.190 466 A CA 2.399 54.417 52.037 -0.031 0.000 0.617 466 A CB -1.402 17.604 19.000 0.010 0.000 0.827 466 A HN 0.356 nan 8.150 nan 0.000 0.443 467 T N 0.431 114.942 114.554 -0.072 0.000 2.759 467 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 467 T C 1.791 176.406 174.700 -0.141 0.000 1.042 467 T CA 1.483 63.530 62.100 -0.087 0.000 1.140 467 T CB -0.347 68.490 68.868 -0.051 0.000 0.864 467 T HN 0.351 nan 8.240 nan 0.000 0.455 468 L N 0.339 121.450 121.223 -0.188 0.000 2.023 468 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 468 L C 2.859 179.534 176.870 -0.324 0.000 1.073 468 L CA 0.903 55.593 54.840 -0.250 0.000 0.745 468 L CB -0.528 41.354 42.059 -0.295 0.000 0.900 468 L HN 0.211 nan 8.230 nan 0.000 0.435 469 S N -0.599 114.826 115.700 -0.459 0.000 2.442 469 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 469 S C 1.825 176.294 174.600 -0.219 0.000 1.007 469 S CA 1.334 59.292 58.200 -0.402 0.000 0.965 469 S CB -0.006 62.943 63.200 -0.418 0.000 0.773 469 S HN 0.322 nan 8.310 nan 0.000 0.504 470 K N -0.214 120.071 120.400 -0.190 0.000 2.335 470 K HA 0.225 4.545 4.320 -0.000 0.000 0.195 470 K C 1.624 178.116 176.600 -0.181 0.000 1.058 470 K CA 0.092 56.291 56.287 -0.147 0.000 0.988 470 K CB -0.095 32.334 32.500 -0.117 0.000 0.880 470 K HN 0.188 nan 8.250 nan 0.000 0.513 471 L N 2.094 123.184 121.223 -0.221 0.000 2.275 471 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 471 L C 1.995 178.663 176.870 -0.336 0.000 1.119 471 L CA 1.687 56.327 54.840 -0.334 0.000 0.790 471 L CB -0.144 41.733 42.059 -0.304 0.000 0.919 471 L HN -0.012 nan 8.230 nan 0.000 0.443 472 K N -0.422 119.868 120.400 -0.183 0.000 1.980 472 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 472 K C 2.077 178.645 176.600 -0.052 0.000 1.043 472 K CA 1.343 57.584 56.287 -0.078 0.000 0.938 472 K CB -0.057 32.397 32.500 -0.076 0.000 0.724 472 K HN 0.195 nan 8.250 nan 0.000 0.438 473 K N 0.906 121.262 120.400 -0.073 0.000 2.127 473 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 473 K C 2.156 178.728 176.600 -0.048 0.000 1.047 473 K CA 1.811 58.069 56.287 -0.049 0.000 0.927 473 K CB -0.155 32.311 32.500 -0.055 0.000 0.716 473 K HN 0.171 nan 8.250 nan 0.000 0.450 474 K N 0.592 120.926 120.400 -0.111 0.000 2.097 474 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 474 K C 1.571 178.158 176.600 -0.022 0.000 1.049 474 K CA 1.431 57.642 56.287 -0.127 0.000 0.933 474 K CB -0.070 32.268 32.500 -0.270 0.000 0.717 474 K HN 0.282 nan 8.250 nan 0.000 0.442 475 Y N 1.504 121.790 120.300 -0.025 0.000 2.511 475 Y HA -0.028 4.522 4.550 0.001 0.000 0.279 475 Y C 0.794 176.684 175.900 -0.017 0.000 1.157 475 Y CA -0.699 57.389 58.100 -0.020 0.000 1.300 475 Y CB 0.325 38.772 38.460 -0.021 0.000 1.052 475 Y HN 0.309 nan 8.280 nan 0.000 0.529 476 Q N 1.212 121.088 119.800 0.126 0.000 2.421 476 Q HA 0.158 4.497 4.340 -0.000 0.000 0.255 476 Q C -0.778 175.254 176.000 0.055 0.000 1.013 476 Q CA -0.410 55.435 55.803 0.070 0.000 0.895 476 Q CB 0.787 29.547 28.738 0.037 0.000 1.271 476 Q HN 0.174 nan 8.270 nan 0.000 0.460 477 I N 2.219 122.810 120.570 0.035 0.000 2.519 477 I HA 0.147 4.317 4.170 -0.000 0.000 0.287 477 I C -0.168 175.960 176.117 0.019 0.000 1.047 477 I CA -0.422 60.892 61.300 0.025 0.000 1.381 477 I CB 0.638 38.646 38.000 0.014 0.000 1.417 477 I HN 0.550 nan 8.210 nan 0.000 0.540 478 I N 6.174 126.754 120.570 0.016 0.000 2.336 478 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 478 I C 0.040 176.162 176.117 0.008 0.000 0.991 478 I CA -0.714 60.593 61.300 0.011 0.000 1.227 478 I CB 0.927 38.933 38.000 0.011 0.000 1.366 478 I HN 0.364 nan 8.210 nan 0.000 0.466 479 L N 5.150 126.377 121.223 0.006 0.000 2.462 479 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 479 L C 0.679 177.551 176.870 0.004 0.000 1.166 479 L CA -0.021 54.822 54.840 0.005 0.000 0.880 479 L CB 0.059 42.120 42.059 0.004 0.000 1.142 479 L HN 0.584 nan 8.230 nan 0.000 0.473 480 D N 0.000 120.402 120.400 0.003 0.000 0.000 480 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 480 D CA 0.000 54.002 54.000 0.003 0.000 0.000 480 D CB 0.000 40.801 40.800 0.003 0.000 0.000 480 D HN 0.000 nan 8.370 nan 0.000 0.000