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 1not_1_A DATA FIRST_RESID 1 DATA SEQUENCE EccNPAcGRH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.545 176.600 -0.092 0.000 1.382 1 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 1 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 2 c N 2.118 120.630 118.600 -0.146 0.000 2.919 2 c HA 0.408 4.844 4.570 -0.223 0.000 0.337 2 c C 0.584 174.536 174.090 -0.229 0.000 1.039 2 c CA -0.304 55.960 56.329 -0.108 0.000 1.373 2 c CB -0.887 41.603 42.510 -0.034 0.000 1.843 2 c HN 0.886 nan 8.230 nan 0.000 0.493 3 c N 2.896 121.415 118.600 -0.134 0.000 2.906 3 c HA 0.190 4.626 4.570 -0.223 0.000 0.274 3 c C 0.922 175.098 174.090 0.143 0.000 1.257 3 c CA -0.160 56.113 56.329 -0.092 0.000 1.695 3 c CB -2.135 40.343 42.510 -0.053 0.000 1.958 3 c HN 0.875 nan 8.230 nan 0.000 0.619 4 N N 2.153 120.925 118.700 0.121 0.000 2.530 4 N HA 0.211 4.818 4.740 -0.223 0.000 0.277 4 N C -2.008 173.611 175.510 0.180 0.000 1.168 4 N CA -0.921 52.207 53.050 0.130 0.000 0.979 4 N CB 0.442 38.975 38.487 0.077 0.000 1.141 4 N HN -0.039 nan 8.380 nan 0.000 0.459 5 P HA -0.199 nan 4.420 nan 0.000 0.216 5 P C 0.763 178.110 177.300 0.077 0.000 1.150 5 P CA 1.170 64.314 63.100 0.074 0.000 0.843 5 P CB 0.102 31.820 31.700 0.031 0.000 0.787 6 A N -1.349 121.516 122.820 0.075 0.000 2.178 6 A HA -0.193 3.994 4.320 -0.223 0.000 0.218 6 A C 2.191 179.835 177.584 0.100 0.000 1.157 6 A CA 1.210 53.288 52.037 0.069 0.000 0.689 6 A CB -1.795 17.237 19.000 0.053 0.000 0.787 6 A HN 0.233 nan 8.150 nan 0.000 0.465 7 c N -1.664 117.020 118.600 0.139 0.000 2.422 7 c HA 0.231 4.667 4.570 -0.223 0.000 0.279 7 c C 2.357 176.559 174.090 0.187 0.000 1.305 7 c CA 0.424 56.863 56.329 0.184 0.000 1.757 7 c CB -1.626 41.017 42.510 0.222 0.000 1.962 7 c HN 0.983 nan 8.230 nan 0.000 0.499 8 G N 1.478 110.356 108.800 0.129 0.000 2.660 8 G HA2 -0.431 3.395 3.960 -0.223 0.000 0.321 8 G HA3 -0.431 3.395 3.960 -0.223 0.000 0.321 8 G C 1.024 175.939 174.900 0.025 0.000 1.246 8 G CA 1.002 46.135 45.100 0.055 0.000 1.000 8 G HN 0.629 nan 8.290 nan 0.000 0.550 9 R N 0.241 120.685 120.500 -0.094 0.000 2.293 9 R HA 0.015 4.221 4.340 -0.223 0.000 0.219 9 R C 1.727 177.872 176.300 -0.257 0.000 1.091 9 R CA 2.029 58.010 56.100 -0.198 0.000 1.004 9 R CB -0.388 29.737 30.300 -0.292 0.000 0.865 9 R HN 0.713 nan 8.270 nan 0.000 0.469 10 H N -0.588 118.528 119.070 0.077 0.000 2.539 10 H HA 0.007 4.424 4.556 -0.232 0.000 0.269 10 H C -0.430 174.944 175.328 0.076 0.000 0.980 10 H CA -0.429 55.655 56.048 0.059 0.000 1.152 10 H CB -0.288 29.495 29.762 0.034 0.000 1.407 10 H HN 0.169 nan 8.280 nan 0.000 0.564 11 Y N 2.288 122.622 120.300 0.057 0.000 2.721 11 Y HA 0.049 4.604 4.550 0.009 0.000 0.329 11 Y C 0.148 176.067 175.900 0.032 0.000 1.211 11 Y CA 0.343 58.467 58.100 0.040 0.000 1.512 11 Y CB 0.545 39.014 38.460 0.016 0.000 1.249 11 Y HN -0.051 nan 8.280 nan 0.000 0.549 12 S N 6.564 121.973 115.700 -0.486 0.000 2.536 12 S HA 0.483 4.819 4.470 -0.223 0.000 0.246 12 S C -1.314 173.006 174.600 -0.468 0.000 1.077 12 S CA -0.620 57.389 58.200 -0.318 0.000 1.091 12 S CB -0.101 63.032 63.200 -0.112 0.000 1.148 12 S HN 0.930 nan 8.310 nan 0.000 0.447 13 c N 0.000 118.289 118.600 -0.519 0.000 0.000 13 c HA 0.000 4.436 4.570 -0.223 0.000 0.000 13 c CA 0.000 56.111 56.329 -0.364 0.000 0.000 13 c CB 0.000 42.171 42.510 -0.565 0.000 0.000 13 c HN 0.000 nan 8.230 nan 0.000 0.000