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 3lge_1_G DATA FIRST_RESID 164 DATA SEQUENCE DWDEDWDGPK SSSYFKDSE 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 164 D HA 0.000 nan 4.640 nan 0.000 0.175 164 D C 0.000 176.365 176.300 0.108 0.000 2.045 164 D CA 0.000 54.048 54.000 0.080 0.000 0.868 164 D CB 0.000 40.826 40.800 0.043 0.000 0.688 165 W N 3.469 124.776 121.300 0.011 0.000 2.347 165 W HA 0.163 4.824 4.660 0.000 0.000 0.333 165 W C -0.717 175.825 176.519 0.038 0.000 1.383 165 W CA 1.181 58.540 57.345 0.024 0.000 1.283 165 W CB 0.530 30.003 29.460 0.021 0.000 1.253 165 W HN -0.148 nan 8.180 nan 0.000 0.563 166 D N 5.200 125.209 120.400 -0.652 0.000 2.505 166 D HA 0.002 4.642 4.640 0.000 0.000 0.250 166 D C 0.735 176.631 176.300 -0.674 0.000 1.164 166 D CA -0.180 53.576 54.000 -0.407 0.000 0.870 166 D CB 1.432 42.145 40.800 -0.145 0.000 1.160 166 D HN 0.477 nan 8.370 nan 0.000 0.549 167 E N 2.713 122.706 120.200 -0.344 0.000 2.085 167 E HA -0.220 4.130 4.350 0.000 0.000 0.194 167 E C 1.159 177.670 176.600 -0.148 0.000 0.994 167 E CA 1.520 57.846 56.400 -0.122 0.000 0.801 167 E CB 0.105 29.904 29.700 0.163 0.000 0.743 167 E HN 0.544 nan 8.360 nan 0.000 0.453 168 D N -1.144 119.188 120.400 -0.113 0.000 2.104 168 D HA -0.179 4.461 4.640 0.000 0.000 0.194 168 D C 1.464 177.588 176.300 -0.293 0.000 0.994 168 D CA 1.529 55.414 54.000 -0.191 0.000 0.830 168 D CB -0.233 40.457 40.800 -0.185 0.000 0.959 168 D HN 0.309 nan 8.370 nan 0.000 0.452 169 W N 0.250 121.403 121.300 -0.245 0.000 2.539 169 W HA 0.158 4.818 4.660 -0.000 0.000 0.281 169 W C 1.857 178.178 176.519 -0.330 0.000 1.220 169 W CA 0.360 57.561 57.345 -0.241 0.000 1.332 169 W CB 0.175 29.515 29.460 -0.200 0.000 1.095 169 W HN -0.077 nan 8.180 nan 0.000 0.571 170 D N -1.063 119.142 120.400 -0.325 0.000 2.392 170 D HA 0.106 4.746 4.640 0.000 0.000 0.206 170 D C 1.411 177.464 176.300 -0.411 0.000 1.046 170 D CA 0.457 54.123 54.000 -0.556 0.000 0.865 170 D CB -0.417 39.617 40.800 -1.276 0.000 0.969 170 D HN -0.040 nan 8.370 nan 0.000 0.509 171 G N 1.655 110.294 108.800 -0.268 0.000 2.651 171 G HA2 0.294 4.254 3.960 0.000 0.000 0.260 171 G HA3 0.294 4.254 3.960 0.000 0.000 0.260 171 G C -2.398 172.514 174.900 0.020 0.000 1.216 171 G CA -0.744 44.401 45.100 0.076 0.000 0.913 171 G HN -0.074 nan 8.290 nan 0.000 0.535 172 P HA 0.158 nan 4.420 nan 0.000 0.265 172 P C -0.366 176.898 177.300 -0.060 0.000 1.193 172 P CA 0.145 63.274 63.100 0.048 0.000 0.765 172 P CB 0.577 32.324 31.700 0.079 0.000 0.823 173 K N 1.165 121.510 120.400 -0.092 0.000 2.166 173 K HA 0.412 4.732 4.320 0.000 0.000 0.245 173 K C 0.483 177.105 176.600 0.036 0.000 0.967 173 K CA -0.596 55.535 56.287 -0.261 0.000 0.863 173 K CB 1.284 33.197 32.500 -0.979 0.000 1.107 173 K HN 0.516 nan 8.250 nan 0.000 0.436 174 S N -0.568 115.151 115.700 0.030 0.000 2.600 174 S HA 0.018 4.488 4.470 0.000 0.000 0.265 174 S C 1.349 176.122 174.600 0.288 0.000 1.325 174 S CA 0.106 58.387 58.200 0.134 0.000 1.002 174 S CB 0.773 64.020 63.200 0.080 0.000 0.921 174 S HN 0.580 nan 8.310 nan 0.000 0.554 175 S N 1.243 117.100 115.700 0.261 0.000 2.399 175 S HA -0.129 4.341 4.470 0.000 0.000 0.231 175 S C 1.821 176.573 174.600 0.254 0.000 1.022 175 S CA 1.200 59.586 58.200 0.309 0.000 0.983 175 S CB -1.181 62.118 63.200 0.165 0.000 0.803 175 S HN 0.670 nan 8.310 nan 0.000 0.480 176 S N 0.909 116.700 115.700 0.152 0.000 2.382 176 S HA -0.072 4.398 4.470 0.000 0.000 0.228 176 S C 1.443 176.078 174.600 0.059 0.000 1.027 176 S CA 1.214 59.466 58.200 0.087 0.000 0.991 176 S CB -0.683 62.547 63.200 0.050 0.000 0.823 176 S HN 0.718 nan 8.310 nan 0.000 0.469 177 Y N 1.563 121.815 120.300 -0.080 0.000 2.114 177 Y HA -0.263 4.288 4.550 0.000 0.000 0.282 177 Y C 1.753 177.497 175.900 -0.260 0.000 1.165 177 Y CA 1.681 59.645 58.100 -0.226 0.000 1.148 177 Y CB -0.497 37.735 38.460 -0.381 0.000 0.972 177 Y HN 0.193 nan 8.280 nan 0.000 0.504 178 F N 0.682 120.729 119.950 0.162 0.000 2.102 178 F HA -0.141 4.386 4.527 0.000 0.000 0.298 178 F C 2.591 178.375 175.800 -0.026 0.000 1.105 178 F CA 1.973 60.015 58.000 0.070 0.000 1.239 178 F CB -0.839 38.237 39.000 0.127 0.000 0.991 178 F HN -0.059 nan 8.300 nan 0.000 0.474 179 K N 0.353 120.843 120.400 0.150 0.000 2.044 179 K HA -0.220 4.100 4.320 0.000 0.000 0.210 179 K C 1.555 178.149 176.600 -0.010 0.000 1.049 179 K CA 2.107 58.432 56.287 0.063 0.000 0.927 179 K CB -0.230 32.303 32.500 0.055 0.000 0.713 179 K HN 0.130 nan 8.250 nan 0.000 0.443 180 D N -0.194 120.162 120.400 -0.073 0.000 2.224 180 D HA -0.081 4.559 4.640 0.000 0.000 0.205 180 D C 1.279 177.487 176.300 -0.153 0.000 0.965 180 D CA 1.185 55.117 54.000 -0.114 0.000 0.852 180 D CB 0.105 40.826 40.800 -0.131 0.000 0.947 180 D HN 0.269 nan 8.370 nan 0.000 0.494 181 S N -0.701 114.864 115.700 -0.225 0.000 2.537 181 S HA 0.213 4.683 4.470 0.000 0.000 0.246 181 S C 0.390 174.935 174.600 -0.091 0.000 1.036 181 S CA -0.657 57.409 58.200 -0.224 0.000 1.041 181 S CB 0.662 63.593 63.200 -0.448 0.000 0.799 181 S HN 0.084 nan 8.310 nan 0.000 0.456 182 E N 0.000 120.176 120.200 -0.039 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.405 56.400 0.009 0.000 0.976 182 E CB 0.000 29.720 29.700 0.032 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440