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 2hwn_1_E DATA FIRST_RESID 2 DATA SEQUENCE EELAWKIAKM IVSDVMQQC 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.674 176.600 0.123 0.000 1.382 2 E CA 0.000 56.503 56.400 0.172 0.000 0.976 2 E CB 0.000 29.773 29.700 0.121 0.000 0.812 3 E N -1.308 118.950 120.200 0.096 0.000 3.472 3 E HA -0.390 3.960 4.350 -0.001 0.000 0.466 3 E C 1.693 178.375 176.600 0.137 0.000 1.624 3 E CA 2.035 58.488 56.400 0.089 0.000 1.184 3 E CB -1.473 28.249 29.700 0.037 0.000 1.266 3 E HN 1.030 nan 8.360 nan 0.000 0.416 4 L N 1.922 123.197 121.223 0.087 0.000 2.083 4 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 4 L C 2.659 179.585 176.870 0.093 0.000 1.083 4 L CA 2.783 57.671 54.840 0.081 0.000 0.752 4 L CB -0.861 41.228 42.059 0.050 0.000 0.899 4 L HN 0.540 nan 8.230 nan 0.000 0.433 5 A N -0.881 121.999 122.820 0.101 0.000 1.908 5 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 5 A C 2.284 179.941 177.584 0.121 0.000 1.181 5 A CA 1.860 53.953 52.037 0.093 0.000 0.627 5 A CB -1.382 17.675 19.000 0.095 0.000 0.818 5 A HN 0.777 nan 8.150 nan 0.000 0.445 6 W N 0.850 122.150 121.300 -0.000 0.000 2.354 6 W HA -0.263 4.397 4.660 -0.000 0.000 0.315 6 W C 2.590 179.109 176.519 -0.000 0.000 1.206 6 W CA 3.088 60.433 57.345 -0.000 0.000 1.290 6 W CB -0.315 29.145 29.460 -0.000 0.000 1.152 6 W HN 0.405 nan 8.180 nan 0.000 0.489 7 K N 0.763 121.264 120.400 0.168 0.000 2.032 7 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 7 K C 1.596 178.172 176.600 -0.041 0.000 1.048 7 K CA 2.096 58.421 56.287 0.063 0.000 0.927 7 K CB -1.150 31.409 32.500 0.098 0.000 0.712 7 K HN 0.211 nan 8.250 nan 0.000 0.441 8 I N 0.990 121.544 120.570 -0.027 0.000 2.252 8 I HA -0.099 4.071 4.170 -0.001 0.000 0.245 8 I C 2.928 178.986 176.117 -0.098 0.000 1.102 8 I CA 1.377 62.650 61.300 -0.046 0.000 1.385 8 I CB -1.377 36.611 38.000 -0.018 0.000 1.064 8 I HN 0.417 nan 8.210 nan 0.000 0.414 9 A N 0.945 123.675 122.820 -0.149 0.000 1.908 9 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 9 A C 2.452 179.877 177.584 -0.266 0.000 1.181 9 A CA 2.110 54.020 52.037 -0.212 0.000 0.627 9 A CB -0.628 18.202 19.000 -0.284 0.000 0.818 9 A HN 0.368 nan 8.150 nan 0.000 0.445 10 K N -1.122 119.064 120.400 -0.357 0.000 2.063 10 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 10 K C 2.123 178.626 176.600 -0.162 0.000 1.048 10 K CA 1.732 57.835 56.287 -0.306 0.000 0.928 10 K CB -0.245 32.067 32.500 -0.312 0.000 0.713 10 K HN 0.505 nan 8.250 nan 0.000 0.442 11 M N 0.366 119.894 119.600 -0.120 0.000 2.086 11 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 11 M C 1.927 178.185 176.300 -0.070 0.000 1.067 11 M CA 1.624 56.881 55.300 -0.073 0.000 1.116 11 M CB -0.089 32.480 32.600 -0.052 0.000 1.348 11 M HN 0.199 nan 8.290 nan 0.000 0.407 12 I N -0.948 119.573 120.570 -0.080 0.000 2.179 12 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 12 I C 2.168 178.242 176.117 -0.070 0.000 1.088 12 I CA 0.993 62.252 61.300 -0.067 0.000 1.357 12 I CB -0.373 37.586 38.000 -0.068 0.000 1.051 12 I HN 0.097 nan 8.210 nan 0.000 0.409 13 V N -0.142 119.715 119.914 -0.095 0.000 2.343 13 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 13 V C 2.599 178.652 176.094 -0.068 0.000 1.051 13 V CA 2.222 64.469 62.300 -0.088 0.000 1.036 13 V CB -0.572 31.178 31.823 -0.122 0.000 0.654 13 V HN 0.447 nan 8.190 nan 0.000 0.451 14 S N -0.260 115.399 115.700 -0.070 0.000 2.370 14 S HA -0.281 4.189 4.470 -0.001 0.000 0.226 14 S C 1.870 176.448 174.600 -0.037 0.000 1.033 14 S CA 2.141 60.312 58.200 -0.049 0.000 1.011 14 S CB -0.435 62.737 63.200 -0.046 0.000 0.852 14 S HN 0.771 nan 8.310 nan 0.000 0.457 15 D N 0.110 120.487 120.400 -0.038 0.000 2.117 15 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 15 D C 1.883 178.166 176.300 -0.027 0.000 0.987 15 D CA 1.421 55.403 54.000 -0.029 0.000 0.829 15 D CB -0.261 40.522 40.800 -0.029 0.000 0.961 15 D HN 0.284 nan 8.370 nan 0.000 0.460 16 V N 0.461 120.356 119.914 -0.032 0.000 2.287 16 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 16 V C 2.464 178.544 176.094 -0.024 0.000 1.053 16 V CA 1.512 63.795 62.300 -0.028 0.000 1.027 16 V CB -0.449 31.354 31.823 -0.032 0.000 0.646 16 V HN 0.370 nan 8.190 nan 0.000 0.447 17 M N -0.232 119.352 119.600 -0.027 0.000 2.213 17 M HA -0.173 4.307 4.480 -0.001 0.000 0.263 17 M C 2.520 178.809 176.300 -0.018 0.000 1.062 17 M CA 2.300 57.586 55.300 -0.022 0.000 1.105 17 M CB -1.482 31.104 32.600 -0.025 0.000 1.385 17 M HN 0.631 nan 8.290 nan 0.000 0.417 18 Q N 0.194 119.983 119.800 -0.018 0.000 2.079 18 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 18 Q C 1.875 177.867 176.000 -0.013 0.000 0.974 18 Q CA 1.275 57.069 55.803 -0.014 0.000 0.840 18 Q CB -0.795 27.934 28.738 -0.015 0.000 0.898 18 Q HN 0.541 nan 8.270 nan 0.000 0.430 19 Q N -0.567 119.225 119.800 -0.014 0.000 2.123 19 Q HA 0.018 4.358 4.340 -0.001 0.000 0.199 19 Q C 1.408 177.402 176.000 -0.011 0.000 0.966 19 Q CA 0.726 56.521 55.803 -0.012 0.000 0.845 19 Q CB -0.789 27.941 28.738 -0.013 0.000 0.907 19 Q HN 0.727 nan 8.270 nan 0.000 0.439 20 C N 0.000 119.293 119.300 -0.012 0.000 2.653 20 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 20 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 20 C CB 0.000 27.733 27.740 -0.012 0.000 2.134 20 C HN 0.000 nan 8.230 nan 0.000 0.568