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_F DATA FIRST_RESID 2 DATA SEQUENCE EELAWKIAKM IVSDVMQQCK 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 0.000 176.677 176.600 0.128 0.000 1.382 2 E CA 0.000 56.468 56.400 0.114 0.000 0.976 2 E CB 0.000 29.774 29.700 0.124 0.000 0.812 3 E N -0.069 120.179 120.200 0.081 0.000 2.813 3 E HA -0.364 3.985 4.350 -0.001 0.000 0.233 3 E C 1.831 178.518 176.600 0.144 0.000 0.922 3 E CA 3.019 59.478 56.400 0.098 0.000 1.351 3 E CB -0.312 29.414 29.700 0.045 0.000 1.349 3 E HN 0.849 nan 8.360 nan 0.000 0.485 4 L N 0.233 121.512 121.223 0.094 0.000 2.012 4 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 4 L C 2.354 179.279 176.870 0.091 0.000 1.073 4 L CA 2.796 57.685 54.840 0.080 0.000 0.748 4 L CB -1.081 41.008 42.059 0.050 0.000 0.891 4 L HN 0.413 nan 8.230 nan 0.000 0.431 5 A N -1.030 121.849 122.820 0.099 0.000 1.940 5 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 5 A C 2.276 179.927 177.584 0.113 0.000 1.176 5 A CA 1.787 53.877 52.037 0.088 0.000 0.631 5 A CB -1.374 17.679 19.000 0.090 0.000 0.814 5 A HN 0.799 nan 8.150 nan 0.000 0.446 6 W N 0.892 122.192 121.300 -0.000 0.000 2.355 6 W HA -0.246 4.414 4.660 -0.000 0.000 0.309 6 W C 2.526 179.045 176.519 -0.000 0.000 1.206 6 W CA 3.008 60.353 57.345 -0.000 0.000 1.284 6 W CB -0.296 29.164 29.460 -0.000 0.000 1.145 6 W HN 0.395 nan 8.180 nan 0.000 0.502 7 K N 0.710 121.211 120.400 0.169 0.000 2.063 7 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 7 K C 1.581 178.157 176.600 -0.040 0.000 1.048 7 K CA 2.006 58.334 56.287 0.069 0.000 0.928 7 K CB -1.045 31.517 32.500 0.103 0.000 0.713 7 K HN 0.196 nan 8.250 nan 0.000 0.442 8 I N 0.975 121.527 120.570 -0.029 0.000 2.286 8 I HA -0.052 4.118 4.170 -0.001 0.000 0.245 8 I C 2.923 178.979 176.117 -0.103 0.000 1.104 8 I CA 1.244 62.514 61.300 -0.049 0.000 1.397 8 I CB -1.333 36.655 38.000 -0.021 0.000 1.072 8 I HN 0.401 nan 8.210 nan 0.000 0.417 9 A N 0.951 123.679 122.820 -0.154 0.000 1.883 9 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 9 A C 2.452 179.869 177.584 -0.278 0.000 1.186 9 A CA 2.197 54.101 52.037 -0.222 0.000 0.624 9 A CB -0.646 18.178 19.000 -0.292 0.000 0.822 9 A HN 0.374 nan 8.150 nan 0.000 0.444 10 K N -1.043 119.134 120.400 -0.373 0.000 2.057 10 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 10 K C 2.137 178.639 176.600 -0.164 0.000 1.049 10 K CA 1.709 57.806 56.287 -0.317 0.000 0.931 10 K CB -0.246 32.059 32.500 -0.325 0.000 0.714 10 K HN 0.542 nan 8.250 nan 0.000 0.440 11 M N 0.485 120.012 119.600 -0.122 0.000 2.086 11 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 11 M C 1.832 178.090 176.300 -0.071 0.000 1.067 11 M CA 1.668 56.924 55.300 -0.074 0.000 1.116 11 M CB -0.076 32.493 32.600 -0.052 0.000 1.348 11 M HN 0.187 nan 8.290 nan 0.000 0.407 12 I N -0.640 119.881 120.570 -0.082 0.000 2.179 12 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 12 I C 2.206 178.280 176.117 -0.071 0.000 1.088 12 I CA 0.996 62.254 61.300 -0.069 0.000 1.357 12 I CB -0.380 37.579 38.000 -0.069 0.000 1.051 12 I HN 0.143 nan 8.210 nan 0.000 0.409 13 V N 0.056 119.912 119.914 -0.097 0.000 2.343 13 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 13 V C 2.533 178.586 176.094 -0.068 0.000 1.051 13 V CA 2.082 64.328 62.300 -0.089 0.000 1.036 13 V CB -0.560 31.189 31.823 -0.123 0.000 0.654 13 V HN 0.368 nan 8.190 nan 0.000 0.451 14 S N -0.145 115.513 115.700 -0.069 0.000 2.370 14 S HA -0.279 4.190 4.470 -0.001 0.000 0.226 14 S C 1.826 176.405 174.600 -0.036 0.000 1.033 14 S CA 1.987 60.158 58.200 -0.048 0.000 1.011 14 S CB -0.435 62.738 63.200 -0.045 0.000 0.852 14 S HN 0.817 nan 8.310 nan 0.000 0.457 15 D N 0.839 121.217 120.400 -0.037 0.000 2.117 15 D HA -0.093 4.546 4.640 -0.001 0.000 0.197 15 D C 1.811 178.095 176.300 -0.027 0.000 0.987 15 D CA 1.070 55.053 54.000 -0.029 0.000 0.829 15 D CB -0.175 40.608 40.800 -0.028 0.000 0.961 15 D HN 0.155 nan 8.370 nan 0.000 0.460 16 V N 0.475 120.370 119.914 -0.032 0.000 2.252 16 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 16 V C 2.501 178.580 176.094 -0.024 0.000 1.056 16 V CA 1.645 63.928 62.300 -0.028 0.000 1.022 16 V CB -0.479 31.324 31.823 -0.033 0.000 0.641 16 V HN 0.382 nan 8.190 nan 0.000 0.445 17 M N -0.283 119.301 119.600 -0.027 0.000 2.117 17 M HA -0.193 4.286 4.480 -0.001 0.000 0.262 17 M C 2.536 178.826 176.300 -0.017 0.000 1.065 17 M CA 2.463 57.749 55.300 -0.022 0.000 1.114 17 M CB -1.551 31.034 32.600 -0.024 0.000 1.361 17 M HN 0.627 nan 8.290 nan 0.000 0.408 18 Q N 0.150 119.939 119.800 -0.018 0.000 2.119 18 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 18 Q C 2.101 178.093 176.000 -0.012 0.000 0.972 18 Q CA 2.387 58.182 55.803 -0.014 0.000 0.847 18 Q CB -1.575 27.155 28.738 -0.014 0.000 0.903 18 Q HN 0.746 nan 8.270 nan 0.000 0.433 19 Q N -0.951 118.841 119.800 -0.014 0.000 2.172 19 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 19 Q C 2.353 178.346 176.000 -0.011 0.000 0.964 19 Q CA 1.548 57.344 55.803 -0.012 0.000 0.855 19 Q CB -1.099 27.631 28.738 -0.013 0.000 0.918 19 Q HN 0.896 nan 8.270 nan 0.000 0.444 20 C N 0.169 119.462 119.300 -0.012 0.000 2.514 20 C HA 0.239 4.699 4.460 -0.001 0.000 0.271 20 C C 1.318 176.303 174.990 -0.009 0.000 1.399 20 C CA -0.420 58.591 59.018 -0.011 0.000 1.765 20 C CB -0.403 27.330 27.740 -0.012 0.000 1.893 20 C HN 0.602 nan 8.230 nan 0.000 0.531 21 K N 0.000 120.395 120.400 -0.009 0.000 0.000 21 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 21 K CA 0.000 56.283 56.287 -0.007 0.000 0.000 21 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 21 K HN 0.000 nan 8.250 nan 0.000 0.000