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_D DATA FIRST_RESID 53 DATA SEQUENCE FFEIFGTGEE YRYV 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 0.000 175.690 175.800 -0.184 0.000 0.967 53 F CA 0.000 57.892 58.000 -0.180 0.000 1.383 53 F CB 0.000 38.764 39.000 -0.394 0.000 1.145 54 F N 1.857 121.944 119.950 0.229 0.000 2.206 54 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 54 F C 2.244 178.042 175.800 -0.004 0.000 1.090 54 F CA 1.730 59.812 58.000 0.136 0.000 1.323 54 F CB -0.777 38.328 39.000 0.176 0.000 1.028 54 F HN 0.023 nan 8.300 nan 0.000 0.492 55 E N 0.550 120.823 120.200 0.123 0.000 2.085 55 E HA -0.216 4.134 4.350 0.000 0.000 0.194 55 E C 2.199 178.731 176.600 -0.113 0.000 0.994 55 E CA 1.532 57.940 56.400 0.012 0.000 0.801 55 E CB -0.269 29.432 29.700 0.001 0.000 0.743 55 E HN 0.408 nan 8.360 nan 0.000 0.453 56 I N -0.816 119.585 120.570 -0.281 0.000 2.235 56 I HA -0.190 3.980 4.170 0.000 0.000 0.241 56 I C 1.521 177.270 176.117 -0.613 0.000 1.085 56 I CA 1.100 62.060 61.300 -0.567 0.000 1.378 56 I CB 0.031 37.446 38.000 -0.975 0.000 1.076 56 I HN 0.044 nan 8.210 nan 0.000 0.415 57 F N 0.121 119.864 119.950 -0.346 0.000 2.731 57 F HA 0.363 4.890 4.527 -0.000 0.000 0.298 57 F C 1.637 177.379 175.800 -0.096 0.000 1.106 57 F CA 0.248 58.062 58.000 -0.309 0.000 1.329 57 F CB -0.100 38.520 39.000 -0.633 0.000 1.100 57 F HN 0.143 nan 8.300 nan 0.000 0.592 58 G N 1.301 110.185 108.800 0.140 0.000 2.575 58 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 58 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 58 G C 0.771 175.888 174.900 0.362 0.000 1.264 58 G CA 0.597 45.835 45.100 0.229 0.000 0.935 58 G HN 0.374 nan 8.290 nan 0.000 0.568 59 T N -3.513 111.217 114.554 0.294 0.000 3.043 59 T HA 0.555 4.905 4.350 0.000 0.000 0.272 59 T C 1.896 176.719 174.700 0.205 0.000 0.990 59 T CA 1.400 63.693 62.100 0.322 0.000 0.897 59 T CB 0.950 69.969 68.868 0.251 0.000 1.111 59 T HN 2.755 nan 8.240 nan 0.000 0.529 60 G N 1.245 110.143 108.800 0.163 0.000 2.227 60 G HA2 -0.163 3.797 3.960 0.000 0.000 0.168 60 G HA3 -0.163 3.797 3.960 0.000 0.000 0.168 60 G C 0.762 175.721 174.900 0.099 0.000 1.006 60 G CA 0.167 45.344 45.100 0.129 0.000 0.684 60 G HN 0.340 nan 8.290 nan 0.000 0.489 61 E N 0.681 120.925 120.200 0.073 0.000 2.190 61 E HA 0.093 4.443 4.350 0.000 0.000 0.191 61 E C 2.082 178.682 176.600 0.000 0.000 0.978 61 E CA 0.980 57.405 56.400 0.041 0.000 0.839 61 E CB -0.074 29.645 29.700 0.030 0.000 0.787 61 E HN 0.578 nan 8.360 nan 0.000 0.473 62 E N 0.021 120.166 120.200 -0.091 0.000 2.130 62 E HA -0.179 4.171 4.350 0.000 0.000 0.196 62 E C 0.853 177.228 176.600 -0.374 0.000 0.998 62 E CA 1.299 57.497 56.400 -0.337 0.000 0.806 62 E CB -0.213 29.105 29.700 -0.636 0.000 0.738 62 E HN 0.398 nan 8.360 nan 0.000 0.459 63 Y N -0.836 119.520 120.300 0.093 0.000 2.584 63 Y HA 0.179 4.729 4.550 0.000 0.000 0.254 63 Y C 1.519 177.304 175.900 -0.192 0.000 1.177 63 Y CA -0.489 57.579 58.100 -0.053 0.000 1.216 63 Y CB 0.371 38.776 38.460 -0.090 0.000 1.172 63 Y HN -0.049 nan 8.280 nan 0.000 0.529 64 R N 0.542 121.080 120.500 0.064 0.000 2.117 64 R HA -0.295 4.045 4.340 0.000 0.000 0.243 64 R C 1.638 177.944 176.300 0.009 0.000 1.143 64 R CA 2.251 58.375 56.100 0.039 0.000 0.968 64 R CB -2.154 28.187 30.300 0.068 0.000 0.863 64 R HN 0.562 nan 8.270 nan 0.000 0.444 65 Y N 0.113 120.442 120.300 0.049 0.000 2.298 65 Y HA 0.003 4.553 4.550 -0.000 0.000 0.287 65 Y C 0.630 176.561 175.900 0.052 0.000 1.164 65 Y CA 0.115 58.240 58.100 0.042 0.000 1.229 65 Y CB -0.848 37.631 38.460 0.032 0.000 0.977 65 Y HN -0.086 nan 8.280 nan 0.000 0.538 66 V N 0.000 119.573 119.914 -0.569 0.000 2.409 66 V HA 0.000 4.120 4.120 0.000 0.000 0.244 66 V CA 0.000 62.115 62.300 -0.309 0.000 1.235 66 V CB 0.000 31.618 31.823 -0.342 0.000 1.184 66 V HN 0.000 nan 8.190 nan 0.000 0.556