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 3mn5_1_S DATA FIRST_RESID 461 DATA SEQUENCE PSPREQLMES IRKGKELKQI 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 461 P C 0.000 177.300 177.300 -0.000 0.000 1.155 461 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 461 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 462 S N 2.133 117.833 115.700 -0.000 0.000 2.572 462 S HA 0.181 4.651 4.470 -0.000 0.000 0.267 462 S C -1.467 173.133 174.600 -0.000 0.000 1.361 462 S CA -0.327 57.873 58.200 -0.000 0.000 1.009 462 S CB 0.128 63.328 63.200 -0.000 0.000 0.888 462 S HN 0.214 8.524 8.310 -0.000 0.000 0.553 463 P HA -0.097 4.323 4.420 -0.000 0.000 0.216 463 P C 1.677 178.977 177.300 -0.000 0.000 1.150 463 P CA 1.204 64.304 63.100 -0.000 0.000 0.837 463 P CB 0.009 31.709 31.700 -0.000 0.000 0.786 464 R N 0.155 120.655 120.500 -0.000 0.000 2.081 464 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 464 R C 2.138 178.438 176.300 -0.000 0.000 1.131 464 R CA 1.367 57.467 56.100 -0.000 0.000 0.960 464 R CB -0.535 29.765 30.300 -0.000 0.000 0.856 464 R HN 0.036 8.306 8.270 -0.000 0.000 0.436 465 E N 0.626 120.826 120.200 -0.000 0.000 2.110 465 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 465 E C 2.024 178.624 176.600 -0.000 0.000 0.988 465 E CA 1.340 57.740 56.400 -0.000 0.000 0.804 465 E CB -0.013 29.687 29.700 -0.000 0.000 0.745 465 E HN 0.569 8.929 8.360 -0.000 0.000 0.458 466 Q N 0.242 120.042 119.800 -0.000 0.000 2.124 466 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 466 Q C 2.294 178.294 176.000 -0.000 0.000 0.977 466 Q CA 0.836 56.639 55.803 -0.000 0.000 0.850 466 Q CB -0.157 28.581 28.738 -0.000 0.000 0.901 466 Q HN 0.130 8.400 8.270 -0.000 0.000 0.429 467 L N 0.118 121.341 121.223 -0.000 0.000 2.017 467 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 467 L C 2.062 178.932 176.870 -0.000 0.000 1.073 467 L CA 1.661 56.501 54.840 -0.000 0.000 0.745 467 L CB -0.311 41.748 42.059 -0.000 0.000 0.894 467 L HN 0.194 8.424 8.230 -0.000 0.000 0.432 468 M N -0.527 119.073 119.600 -0.000 0.000 2.117 468 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 468 M C 2.272 178.572 176.300 -0.000 0.000 1.065 468 M CA 1.819 57.119 55.300 -0.000 0.000 1.114 468 M CB -1.362 31.238 32.600 -0.000 0.000 1.361 468 M HN 0.463 8.753 8.290 -0.000 0.000 0.408 469 E N 0.206 120.406 120.200 -0.000 0.000 2.058 469 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 469 E C 1.956 178.556 176.600 -0.000 0.000 0.997 469 E CA 1.839 58.239 56.400 -0.000 0.000 0.801 469 E CB 0.181 29.881 29.700 -0.000 0.000 0.746 469 E HN 0.403 8.763 8.360 -0.000 0.000 0.450 470 S N 0.238 115.938 115.700 -0.000 0.000 2.382 470 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 470 S C 1.906 176.506 174.600 -0.000 0.000 1.027 470 S CA 0.962 59.162 58.200 -0.000 0.000 0.991 470 S CB -0.175 63.025 63.200 -0.000 0.000 0.823 470 S HN 0.294 8.604 8.310 -0.000 0.000 0.469 471 I N 1.107 121.677 120.570 -0.000 0.000 2.252 471 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 471 I C 2.609 178.726 176.117 -0.000 0.000 1.102 471 I CA 1.100 62.400 61.300 -0.000 0.000 1.385 471 I CB -0.220 37.781 38.000 -0.000 0.000 1.064 471 I HN 0.171 8.381 8.210 -0.000 0.000 0.414 472 R N 0.559 121.059 120.500 -0.000 0.000 2.115 472 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 472 R C 2.280 178.580 176.300 -0.000 0.000 1.111 472 R CA 1.035 57.135 56.100 -0.000 0.000 0.976 472 R CB -0.217 30.083 30.300 -0.000 0.000 0.870 472 R HN 0.304 8.574 8.270 -0.000 0.000 0.445 473 K N 0.278 120.678 120.400 -0.000 0.000 2.057 473 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 473 K C 0.644 177.244 176.600 -0.000 0.000 1.050 473 K CA 1.236 57.523 56.287 -0.000 0.000 0.935 473 K CB -0.035 32.465 32.500 -0.000 0.000 0.715 473 K HN 0.265 8.515 8.250 -0.000 0.000 0.439 474 G N 0.730 109.530 108.800 -0.000 0.000 2.760 474 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 474 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 474 G C -1.344 173.556 174.900 -0.000 0.000 1.359 474 G CA -0.021 45.079 45.100 -0.000 0.000 0.861 474 G HN 0.497 8.787 8.290 -0.000 0.000 0.541 475 K N -1.170 119.230 120.400 -0.000 0.000 2.607 475 K HA 0.662 4.982 4.320 -0.000 0.000 0.287 475 K C -0.738 175.862 176.600 -0.000 0.000 0.996 475 K CA -0.788 55.499 56.287 -0.000 0.000 0.876 475 K CB 1.790 34.290 32.500 -0.000 0.000 1.496 475 K HN 0.784 9.034 8.250 -0.000 0.000 0.415 476 E N 2.102 122.302 120.200 -0.000 0.000 2.338 476 E HA 0.229 4.579 4.350 -0.000 0.000 0.272 476 E C -0.970 175.630 176.600 -0.000 0.000 1.029 476 E CA -0.572 55.828 56.400 -0.000 0.000 0.872 476 E CB 0.744 30.444 29.700 -0.000 0.000 1.015 476 E HN 0.427 8.787 8.360 -0.000 0.000 0.417 477 L N 3.758 124.981 121.223 -0.000 0.000 2.331 477 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 477 L C 0.045 176.915 176.870 -0.000 0.000 1.022 477 L CA -0.958 53.882 54.840 -0.000 0.000 0.812 477 L CB 1.481 43.540 42.059 -0.000 0.000 1.257 477 L HN 0.455 8.685 8.230 -0.000 0.000 0.435 478 K N 2.044 122.444 120.400 -0.000 0.000 2.368 478 K HA 0.145 4.465 4.320 -0.000 0.000 0.282 478 K C -0.457 176.143 176.600 -0.000 0.000 1.035 478 K CA -0.219 56.068 56.287 -0.000 0.000 0.973 478 K CB 0.492 32.992 32.500 -0.000 0.000 0.957 478 K HN 0.437 8.687 8.250 -0.000 0.000 0.474 479 Q N 2.825 122.625 119.800 -0.000 0.000 2.332 479 Q HA 0.127 4.467 4.340 -0.000 0.000 0.263 479 Q C 0.351 176.351 176.000 -0.000 0.000 0.979 479 Q CA -0.078 55.725 55.803 -0.000 0.000 0.885 479 Q CB 0.532 29.270 28.738 -0.000 0.000 1.218 479 Q HN 0.529 8.799 8.270 -0.000 0.000 0.405 480 I N 0.000 120.570 120.570 -0.000 0.000 0.000 480 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 480 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 480 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 480 I HN 0.000 8.210 8.210 -0.000 0.000 0.000