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 1hje_1_A DATA FIRST_RESID 1 DATA SEQUENCE IccNPAcGPK YSc 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 1 I HA 0.000 4.111 4.170 -0.099 0.000 0.288 1 I C 0.000 176.061 176.117 -0.093 0.000 1.063 1 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 2 c N 7.509 126.017 118.600 -0.153 0.000 3.309 2 c HA 0.291 4.793 4.570 -0.114 0.000 0.335 2 c C -1.995 171.911 174.090 -0.307 0.000 1.018 2 c CA 0.442 56.681 56.329 -0.151 0.000 1.326 2 c CB 0.274 42.734 42.510 -0.084 0.000 1.752 2 c HN 0.849 8.960 8.230 -0.199 0.000 0.567 3 c N 8.397 126.826 118.600 -0.286 0.000 2.560 3 c HA 0.270 4.397 4.570 -0.828 -0.054 0.506 3 c C -1.841 172.119 174.090 -0.217 0.000 1.116 3 c CA -0.711 55.362 56.329 -0.427 0.000 1.425 3 c CB -3.216 39.140 42.510 -0.257 0.000 1.543 3 c HN 0.418 8.536 8.230 -0.187 0.000 0.586 4 N N 4.620 123.243 118.700 -0.128 0.000 2.431 4 N HA 0.300 5.137 4.740 0.161 0.000 0.275 4 N C -2.310 173.399 175.510 0.331 0.000 1.091 4 N CA -0.989 52.136 53.050 0.125 0.000 0.922 4 N CB 2.500 41.017 38.487 0.049 0.000 1.666 4 N HN -0.629 7.532 8.380 -0.264 0.060 0.484 5 P HA -0.106 4.445 4.420 0.217 0.000 0.219 5 P C 0.511 177.891 177.300 0.133 0.000 1.146 5 P CA 1.887 65.103 63.100 0.193 0.000 0.808 5 P CB 0.217 31.948 31.700 0.052 0.000 0.779 6 A N -2.445 120.437 122.820 0.103 0.000 2.125 6 A HA -0.181 4.170 4.320 0.051 0.000 0.219 6 A C 1.917 179.543 177.584 0.072 0.000 1.156 6 A CA 2.166 54.242 52.037 0.066 0.000 0.671 6 A CB -0.730 18.297 19.000 0.045 0.000 0.794 6 A HN -0.199 8.284 8.150 0.104 -0.270 0.459 7 c N -3.211 115.452 118.600 0.105 0.000 2.422 7 c HA -0.248 4.355 4.570 0.055 0.000 0.286 7 c C 1.059 175.209 174.090 0.098 0.000 1.412 7 c CA 1.020 57.402 56.329 0.089 0.000 1.786 7 c CB -2.447 40.111 42.510 0.081 0.000 1.835 7 c HN -0.358 7.799 8.230 0.138 0.156 0.533 8 G N -0.116 108.751 108.800 0.112 0.000 2.591 8 G HA2 -0.372 3.619 3.960 0.051 0.000 0.298 8 G HA3 -0.372 3.619 3.960 0.051 0.000 0.298 8 G C -1.993 172.957 174.900 0.084 0.000 1.195 8 G CA 1.482 46.625 45.100 0.071 0.000 0.989 8 G HN -0.251 7.973 8.290 0.133 0.146 0.551 9 P HA -0.060 4.391 4.420 0.052 0.000 0.228 9 P C -0.208 177.133 177.300 0.069 0.000 1.151 9 P CA 1.353 64.485 63.100 0.054 0.000 0.770 9 P CB -0.226 31.494 31.700 0.033 0.000 0.786 10 K N -3.342 117.101 120.400 0.072 0.000 2.444 10 K HA -0.062 4.283 4.320 0.042 0.000 0.193 10 K C -0.473 176.171 176.600 0.072 0.000 1.024 10 K CA -0.063 56.256 56.287 0.055 0.000 1.077 10 K CB -0.070 32.447 32.500 0.028 0.000 0.833 10 K HN -0.599 7.639 8.250 0.071 0.054 0.517 11 Y N 1.431 121.731 120.300 -0.000 0.000 2.721 11 Y HA -0.319 4.446 4.550 -0.000 -0.215 0.329 11 Y C -0.351 175.549 175.900 -0.000 0.000 1.211 11 Y CA 1.158 59.258 58.100 -0.000 0.000 1.512 11 Y CB 0.482 38.942 38.460 -0.000 0.000 1.249 11 Y HN -0.699 7.646 8.280 0.230 0.073 0.549 12 S N 5.375 120.840 115.700 -0.392 0.000 2.560 12 S HA 0.203 4.620 4.470 -0.088 0.000 0.283 12 S C -1.813 172.584 174.600 -0.338 0.000 1.141 12 S CA -0.592 57.475 58.200 -0.222 0.000 0.902 12 S CB 2.281 65.430 63.200 -0.084 0.000 1.104 12 S HN 0.121 7.936 8.310 -0.650 0.105 0.454 13 c N 0.000 118.475 118.600 -0.208 0.000 0.000 13 c HA 0.000 4.457 4.570 -0.188 0.000 0.000 13 c CA 0.000 56.235 56.329 -0.157 0.000 0.000 13 c CB 0.000 42.439 42.510 -0.119 0.000 0.000 13 c HN 0.000 8.160 8.230 -0.117 0.000 0.000