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 2nm1_1_B DATA FIRST_RESID 44 DATA SEQUENCE EDMFAKLKDK FFNEINK 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.627 176.600 0.045 0.000 1.382 44 E CA 0.000 56.417 56.400 0.029 0.000 0.976 44 E CB 0.000 29.712 29.700 0.019 0.000 0.812 45 D N 1.728 122.158 120.400 0.050 0.000 8.176 45 D HA -0.151 4.492 4.640 0.006 0.000 0.129 45 D C 0.777 177.148 176.300 0.118 0.000 1.240 45 D CA 1.267 55.320 54.000 0.088 0.000 0.870 45 D CB -0.084 40.775 40.800 0.098 0.000 1.709 45 D HN 0.361 nan 8.370 nan 0.000 0.979 46 M N 1.484 121.146 119.600 0.103 0.000 2.618 46 M HA 0.084 4.568 4.480 0.006 0.000 0.240 46 M C 1.477 177.837 176.300 0.100 0.000 1.123 46 M CA 0.515 55.862 55.300 0.079 0.000 1.060 46 M CB -0.410 32.220 32.600 0.051 0.000 1.535 46 M HN 0.257 nan 8.290 nan 0.000 0.507 47 F N 1.859 121.803 119.950 -0.010 0.000 2.192 47 F HA -0.079 4.450 4.527 0.003 0.000 0.301 47 F C 2.067 177.857 175.800 -0.018 0.000 1.079 47 F CA 1.423 59.409 58.000 -0.023 0.000 1.303 47 F CB -0.246 38.739 39.000 -0.026 0.000 1.024 47 F HN 0.267 nan 8.300 nan 0.000 0.494 48 A N 1.277 124.133 122.820 0.059 0.000 1.897 48 A HA -0.162 4.162 4.320 0.006 0.000 0.215 48 A C 2.289 179.838 177.584 -0.059 0.000 1.181 48 A CA 1.622 53.649 52.037 -0.017 0.000 0.620 48 A CB -0.777 18.276 19.000 0.088 0.000 0.821 48 A HN 0.585 nan 8.150 nan 0.000 0.443 49 K N 0.002 120.389 120.400 -0.023 0.000 2.032 49 K HA -0.090 4.234 4.320 0.006 0.000 0.209 49 K C 1.836 178.401 176.600 -0.059 0.000 1.048 49 K CA 1.711 57.988 56.287 -0.018 0.000 0.927 49 K CB -0.715 31.785 32.500 0.001 0.000 0.712 49 K HN 0.374 nan 8.250 nan 0.000 0.441 50 L N 1.490 122.649 121.223 -0.107 0.000 2.013 50 L HA -0.184 4.160 4.340 0.006 0.000 0.212 50 L C 2.986 179.726 176.870 -0.218 0.000 1.073 50 L CA 1.827 56.579 54.840 -0.147 0.000 0.753 50 L CB -0.557 41.395 42.059 -0.178 0.000 0.890 50 L HN 0.374 nan 8.230 nan 0.000 0.432 51 K N -0.031 120.146 120.400 -0.372 0.000 2.113 51 K HA -0.243 4.081 4.320 0.006 0.000 0.208 51 K C 1.622 178.076 176.600 -0.243 0.000 1.047 51 K CA 1.916 57.931 56.287 -0.453 0.000 0.928 51 K CB -0.025 32.215 32.500 -0.434 0.000 0.716 51 K HN 0.330 nan 8.250 nan 0.000 0.446 52 D N 0.400 120.778 120.400 -0.037 0.000 2.149 52 D HA -0.094 4.550 4.640 0.006 0.000 0.201 52 D C 1.639 177.976 176.300 0.063 0.000 0.972 52 D CA 1.061 55.126 54.000 0.108 0.000 0.835 52 D CB 0.092 40.946 40.800 0.091 0.000 0.966 52 D HN 0.287 nan 8.370 nan 0.000 0.476 53 K N -0.088 120.315 120.400 0.005 0.000 2.211 53 K HA -0.098 4.226 4.320 0.006 0.000 0.203 53 K C 1.942 178.543 176.600 0.001 0.000 1.050 53 K CA 0.358 56.648 56.287 0.005 0.000 0.945 53 K CB -0.088 32.410 32.500 -0.004 0.000 0.732 53 K HN 0.079 nan 8.250 nan 0.000 0.451 54 F N 1.082 120.908 119.950 -0.206 0.000 2.060 54 F HA -0.160 4.370 4.527 0.005 0.000 0.295 54 F C 1.697 177.390 175.800 -0.177 0.000 1.120 54 F CA 1.316 59.156 58.000 -0.267 0.000 1.205 54 F CB -0.327 38.377 39.000 -0.494 0.000 0.986 54 F HN -0.157 nan 8.300 nan 0.000 0.470 55 F N 1.050 120.971 119.950 -0.049 0.000 2.192 55 F HA -0.248 4.282 4.527 0.005 0.000 0.301 55 F C 2.572 178.262 175.800 -0.183 0.000 1.079 55 F CA 1.591 59.498 58.000 -0.155 0.000 1.303 55 F CB -1.505 37.492 39.000 -0.006 0.000 1.024 55 F HN 0.199 nan 8.300 nan 0.000 0.494 56 N N 0.762 119.489 118.700 0.045 0.000 2.216 56 N HA -0.193 4.551 4.740 0.006 0.000 0.183 56 N C 1.925 177.388 175.510 -0.078 0.000 1.017 56 N CA 1.237 54.284 53.050 -0.005 0.000 0.861 56 N CB -0.103 38.389 38.487 0.007 0.000 0.986 56 N HN 0.337 nan 8.380 nan 0.000 0.428 57 E N 1.164 121.279 120.200 -0.141 0.000 2.110 57 E HA -0.129 4.225 4.350 0.006 0.000 0.193 57 E C 2.123 178.595 176.600 -0.214 0.000 0.988 57 E CA 1.523 57.825 56.400 -0.165 0.000 0.804 57 E CB -0.302 29.295 29.700 -0.171 0.000 0.745 57 E HN 0.690 nan 8.360 nan 0.000 0.458 58 I N -2.454 117.916 120.570 -0.332 0.000 2.628 58 I HA 0.087 4.261 4.170 0.006 0.000 0.255 58 I C 1.746 177.782 176.117 -0.135 0.000 1.119 58 I CA 0.468 61.604 61.300 -0.273 0.000 1.448 58 I CB -0.403 37.348 38.000 -0.415 0.000 1.133 58 I HN -0.101 nan 8.210 nan 0.000 0.438 59 N N 2.328 120.969 118.700 -0.098 0.000 2.007 59 N HA -0.157 4.587 4.740 0.006 0.000 0.197 59 N C 0.671 176.153 175.510 -0.046 0.000 1.050 59 N CA 1.994 55.015 53.050 -0.049 0.000 0.856 59 N CB -0.376 38.095 38.487 -0.026 0.000 1.050 59 N HN 0.582 nan 8.380 nan 0.000 0.423 60 K N 0.000 120.373 120.400 -0.046 0.000 0.000 60 K HA 0.000 4.324 4.320 0.006 0.000 0.000 60 K CA 0.000 56.265 56.287 -0.036 0.000 0.000 60 K CB 0.000 32.483 32.500 -0.028 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000