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_F 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 4.640 4.640 0.000 0.000 0.175 164 D C 0.000 176.366 176.300 0.110 0.000 2.045 164 D CA 0.000 54.047 54.000 0.078 0.000 0.868 164 D CB 0.000 40.821 40.800 0.035 0.000 0.688 165 W N 3.532 124.839 121.300 0.011 0.000 2.385 165 W HA 0.143 4.803 4.660 -0.000 0.000 0.336 165 W C -0.735 175.806 176.519 0.037 0.000 1.351 165 W CA 1.258 58.617 57.345 0.023 0.000 1.295 165 W CB 0.502 29.974 29.460 0.021 0.000 1.239 165 W HN -0.139 8.041 8.180 0.000 0.000 0.565 166 D N 5.156 125.192 120.400 -0.606 0.000 2.505 166 D HA 0.012 4.652 4.640 -0.000 0.000 0.250 166 D C 0.658 176.613 176.300 -0.574 0.000 1.164 166 D CA -0.198 53.595 54.000 -0.345 0.000 0.870 166 D CB 1.484 42.211 40.800 -0.121 0.000 1.160 166 D HN 0.481 8.851 8.370 0.000 0.000 0.549 167 E N 2.787 122.839 120.200 -0.246 0.000 2.051 167 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 167 E C 1.172 177.695 176.600 -0.127 0.000 0.991 167 E CA 1.502 57.852 56.400 -0.084 0.000 0.799 167 E CB 0.063 29.861 29.700 0.163 0.000 0.748 167 E HN 0.560 8.920 8.360 0.000 0.000 0.449 168 D N -1.042 119.303 120.400 -0.093 0.000 2.116 168 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 168 D C 1.464 177.596 176.300 -0.281 0.000 0.998 168 D CA 1.645 55.540 54.000 -0.175 0.000 0.836 168 D CB -0.242 40.458 40.800 -0.166 0.000 0.951 168 D HN 0.323 8.693 8.370 0.000 0.000 0.449 169 W N 0.139 121.300 121.300 -0.231 0.000 2.588 169 W HA 0.165 4.825 4.660 -0.000 0.000 0.277 169 W C 1.876 178.198 176.519 -0.327 0.000 1.221 169 W CA 0.366 57.570 57.345 -0.235 0.000 1.355 169 W CB 0.207 29.548 29.460 -0.199 0.000 1.083 169 W HN -0.086 8.094 8.180 0.000 0.000 0.581 170 D N -0.931 119.274 120.400 -0.324 0.000 2.367 170 D HA 0.105 4.744 4.640 -0.000 0.000 0.207 170 D C 1.360 177.409 176.300 -0.418 0.000 1.034 170 D CA 0.430 54.093 54.000 -0.563 0.000 0.861 170 D CB -0.444 39.605 40.800 -1.252 0.000 0.943 170 D HN -0.039 8.331 8.370 0.000 0.000 0.515 171 G N 2.129 110.775 108.800 -0.257 0.000 2.684 171 G HA2 0.281 4.241 3.960 -0.000 0.000 0.255 171 G HA3 0.281 4.241 3.960 -0.000 0.000 0.255 171 G C -2.244 172.668 174.900 0.020 0.000 1.219 171 G CA -0.754 44.389 45.100 0.071 0.000 0.901 171 G HN -0.070 8.220 8.290 0.000 0.000 0.548 172 P HA 0.151 4.571 4.420 0.000 0.000 0.266 172 P C -0.586 176.685 177.300 -0.047 0.000 1.195 172 P CA 0.143 63.276 63.100 0.055 0.000 0.768 172 P CB 0.809 32.560 31.700 0.086 0.000 0.838 173 K N 1.073 121.438 120.400 -0.059 0.000 2.166 173 K HA 0.362 4.681 4.320 -0.000 0.000 0.245 173 K C 0.641 177.284 176.600 0.072 0.000 0.967 173 K CA -0.626 55.527 56.287 -0.223 0.000 0.863 173 K CB 1.434 33.379 32.500 -0.924 0.000 1.107 173 K HN 0.553 8.803 8.250 0.000 0.000 0.436 174 S N -0.545 115.184 115.700 0.048 0.000 2.600 174 S HA -0.008 4.462 4.470 -0.000 0.000 0.265 174 S C 1.417 176.204 174.600 0.311 0.000 1.325 174 S CA 0.234 58.522 58.200 0.147 0.000 1.002 174 S CB 0.863 64.116 63.200 0.088 0.000 0.921 174 S HN 0.621 8.931 8.310 0.000 0.000 0.554 175 S N 0.595 116.453 115.700 0.264 0.000 2.399 175 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 175 S C 1.962 176.723 174.600 0.269 0.000 1.022 175 S CA 1.351 59.736 58.200 0.307 0.000 0.983 175 S CB -1.155 62.139 63.200 0.157 0.000 0.803 175 S HN 0.838 9.148 8.310 0.000 0.000 0.480 176 S N 0.039 115.839 115.700 0.167 0.000 2.402 176 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 176 S C 1.586 176.231 174.600 0.075 0.000 1.021 176 S CA 0.967 59.228 58.200 0.101 0.000 0.974 176 S CB -0.840 62.397 63.200 0.061 0.000 0.800 176 S HN 0.733 9.043 8.310 0.000 0.000 0.484 177 Y N 1.038 121.304 120.300 -0.058 0.000 2.128 177 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 177 Y C 1.601 177.358 175.900 -0.239 0.000 1.154 177 Y CA 2.163 60.143 58.100 -0.199 0.000 1.149 177 Y CB -0.582 37.676 38.460 -0.337 0.000 0.976 177 Y HN 0.347 8.627 8.280 0.000 0.000 0.505 178 F N 0.558 120.595 119.950 0.146 0.000 2.146 178 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 178 F C 2.571 178.353 175.800 -0.031 0.000 1.096 178 F CA 1.870 59.904 58.000 0.058 0.000 1.275 178 F CB -0.682 38.390 39.000 0.120 0.000 1.008 178 F HN -0.070 8.230 8.300 0.000 0.000 0.480 179 K N 0.417 120.903 120.400 0.143 0.000 2.032 179 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 179 K C 1.542 178.134 176.600 -0.013 0.000 1.048 179 K CA 2.041 58.365 56.287 0.061 0.000 0.927 179 K CB -0.227 32.306 32.500 0.054 0.000 0.712 179 K HN 0.107 8.357 8.250 0.000 0.000 0.441 180 D N -0.216 120.141 120.400 -0.071 0.000 2.219 180 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 180 D C 1.633 177.840 176.300 -0.154 0.000 0.970 180 D CA 1.368 55.300 54.000 -0.113 0.000 0.851 180 D CB 0.052 40.775 40.800 -0.129 0.000 0.943 180 D HN 0.303 8.673 8.370 0.000 0.000 0.488 181 S N -0.952 114.612 115.700 -0.226 0.000 2.540 181 S HA 0.103 4.573 4.470 -0.000 0.000 0.218 181 S C 0.773 175.316 174.600 -0.095 0.000 0.977 181 S CA -0.528 57.538 58.200 -0.223 0.000 0.918 181 S CB 0.640 63.584 63.200 -0.428 0.000 0.806 181 S HN 0.118 8.428 8.310 0.000 0.000 0.496 182 E N 0.000 120.176 120.200 -0.040 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.406 56.400 0.010 0.000 0.976 182 E CB 0.000 29.718 29.700 0.031 0.000 0.812 182 E HN 0.000 8.360 8.360 0.000 0.000 0.440