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 2xpo_1_B DATA FIRST_RESID 53 DATA SEQUENCE FFEIFGTGEE YRYVL 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 53 F HA 0.000 nan 4.527 nan 0.000 0.279 53 F C 0.000 175.887 175.800 0.144 0.000 0.967 53 F CA 0.000 58.070 58.000 0.116 0.000 1.383 53 F CB 0.000 39.121 39.000 0.201 0.000 1.145 54 F N 1.658 121.809 119.950 0.334 0.000 2.250 54 F HA 0.062 4.589 4.527 0.000 0.000 0.301 54 F C 1.732 177.558 175.800 0.045 0.000 1.077 54 F CA 1.735 59.858 58.000 0.205 0.000 1.348 54 F CB -1.284 37.830 39.000 0.189 0.000 1.040 54 F HN 0.127 nan 8.300 nan 0.000 0.509 55 E N 1.161 121.078 120.200 -0.470 0.000 2.118 55 E HA -0.166 4.185 4.350 0.000 0.000 0.195 55 E C 2.235 178.683 176.600 -0.255 0.000 0.992 55 E CA 1.800 58.009 56.400 -0.318 0.000 0.804 55 E CB -0.284 29.173 29.700 -0.405 0.000 0.741 55 E HN 0.570 nan 8.360 nan 0.000 0.458 56 I N -0.797 119.533 120.570 -0.399 0.000 2.556 56 I HA -0.098 4.072 4.170 0.000 0.000 0.251 56 I C 1.269 176.978 176.117 -0.681 0.000 1.105 56 I CA 0.682 61.588 61.300 -0.657 0.000 1.436 56 I CB 0.234 37.621 38.000 -1.021 0.000 1.139 56 I HN 0.008 nan 8.210 nan 0.000 0.438 57 F N 0.633 120.400 119.950 -0.305 0.000 2.704 57 F HA 0.434 4.961 4.527 0.000 0.000 0.304 57 F C 1.331 177.139 175.800 0.014 0.000 1.094 57 F CA 0.238 58.110 58.000 -0.213 0.000 1.275 57 F CB -0.183 38.520 39.000 -0.495 0.000 1.073 57 F HN 0.093 nan 8.300 nan 0.000 0.586 58 G N 0.900 109.837 108.800 0.229 0.000 2.693 58 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 58 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 58 G C 0.825 175.919 174.900 0.322 0.000 1.354 58 G CA 0.116 45.370 45.100 0.257 0.000 0.873 58 G HN 0.338 nan 8.290 nan 0.000 0.562 59 T N -2.793 111.890 114.554 0.215 0.000 3.037 59 T HA 0.463 4.813 4.350 0.000 0.000 0.251 59 T C 2.393 177.187 174.700 0.156 0.000 1.079 59 T CA 1.625 63.826 62.100 0.168 0.000 1.067 59 T CB 0.458 69.365 68.868 0.064 0.000 0.948 59 T HN 2.819 nan 8.240 nan 0.000 0.496 60 G N 1.278 110.175 108.800 0.163 0.000 2.175 60 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 60 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 60 G C 0.777 175.740 174.900 0.104 0.000 0.982 60 G CA 0.282 45.468 45.100 0.145 0.000 0.641 60 G HN 0.459 nan 8.290 nan 0.000 0.527 61 E N 0.403 120.648 120.200 0.074 0.000 2.250 61 E HA 0.098 4.448 4.350 0.000 0.000 0.192 61 E C 2.112 178.730 176.600 0.030 0.000 0.986 61 E CA 0.986 57.415 56.400 0.049 0.000 0.849 61 E CB -0.140 29.577 29.700 0.029 0.000 0.797 61 E HN 0.609 nan 8.360 nan 0.000 0.482 62 E N 0.087 120.266 120.200 -0.035 0.000 2.147 62 E HA -0.196 4.155 4.350 0.000 0.000 0.199 62 E C 0.828 177.239 176.600 -0.314 0.000 1.005 62 E CA 1.360 57.614 56.400 -0.243 0.000 0.810 62 E CB -0.276 29.160 29.700 -0.440 0.000 0.736 62 E HN 0.372 nan 8.360 nan 0.000 0.460 63 Y N -1.188 119.176 120.300 0.107 0.000 2.557 63 Y HA 0.285 4.836 4.550 0.000 0.000 0.247 63 Y C 1.543 177.310 175.900 -0.223 0.000 1.164 63 Y CA -0.498 57.583 58.100 -0.031 0.000 1.218 63 Y CB 0.477 38.893 38.460 -0.072 0.000 1.210 63 Y HN -0.149 nan 8.280 nan 0.000 0.529 64 R N 0.385 120.922 120.500 0.062 0.000 2.139 64 R HA -0.235 4.105 4.340 0.000 0.000 0.243 64 R C 1.817 178.106 176.300 -0.017 0.000 1.145 64 R CA 1.953 58.067 56.100 0.024 0.000 0.976 64 R CB -1.001 29.336 30.300 0.063 0.000 0.866 64 R HN 0.692 nan 8.270 nan 0.000 0.449 65 Y N -0.624 119.708 120.300 0.054 0.000 2.283 65 Y HA -0.191 4.359 4.550 0.000 0.000 0.285 65 Y C 1.991 177.922 175.900 0.052 0.000 1.176 65 Y CA 0.721 58.847 58.100 0.043 0.000 1.229 65 Y CB -1.124 37.356 38.460 0.034 0.000 0.975 65 Y HN -0.264 nan 8.280 nan 0.000 0.537 66 V N 1.451 121.035 119.914 -0.550 0.000 2.469 66 V HA -0.234 3.886 4.120 0.000 0.000 0.251 66 V C 1.489 177.516 176.094 -0.113 0.000 1.064 66 V CA 1.338 63.437 62.300 -0.334 0.000 1.066 66 V CB -0.711 30.905 31.823 -0.345 0.000 0.667 66 V HN 0.355 nan 8.190 nan 0.000 0.461 67 L N 0.000 121.181 121.223 -0.071 0.000 0.000 67 L HA 0.000 4.340 4.340 0.000 0.000 0.000 67 L CA 0.000 54.825 54.840 -0.026 0.000 0.000 67 L CB 0.000 42.049 42.059 -0.017 0.000 0.000 67 L HN 0.000 nan 8.230 nan 0.000 0.000