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 2qic_1_A DATA FIRST_RESID 209 DATA SEQUENCE EPTYCLCNQV SYGEMIGCDN DECPIEWFHF SCVGLNHKPK GKWYCPKCRG DATA SEQUENCE E 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 209 E HA 0.000 nan 4.350 nan 0.000 0.291 209 E C 0.000 176.585 176.600 -0.025 0.000 1.382 209 E CA 0.000 56.400 56.400 0.000 0.000 0.976 209 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 210 P HA 0.213 nan 4.420 nan 0.000 0.271 210 P C -0.274 176.890 177.300 -0.227 0.000 1.218 210 P CA 0.474 63.469 63.100 -0.174 0.000 0.780 210 P CB 0.809 32.403 31.700 -0.176 0.000 0.901 211 T N -0.427 113.886 114.554 -0.402 0.000 2.942 211 T HA 0.703 5.052 4.350 -0.002 0.000 0.289 211 T C -0.611 173.742 174.700 -0.579 0.000 1.044 211 T CA -0.490 61.458 62.100 -0.254 0.000 1.023 211 T CB 1.245 70.057 68.868 -0.093 0.000 1.123 211 T HN 0.418 nan 8.240 nan 0.000 0.512 212 Y N -1.342 118.935 120.300 -0.038 0.000 2.974 212 Y HA 0.641 5.190 4.550 -0.001 0.000 0.310 212 Y C 0.785 176.572 175.900 -0.188 0.000 1.551 212 Y CA -1.116 56.907 58.100 -0.128 0.000 1.084 212 Y CB 0.455 38.813 38.460 -0.170 0.000 1.446 212 Y HN 1.264 nan 8.280 nan 0.000 0.472 213 C N 0.047 119.213 119.300 -0.223 0.000 0.168 213 C HA -0.242 4.217 4.460 -0.002 0.000 0.017 213 C C 1.446 176.321 174.990 -0.192 0.000 0.171 213 C CA 0.262 59.021 59.018 -0.432 0.000 0.499 213 C CB -1.286 26.398 27.740 -0.093 0.000 3.212 213 C HN 0.981 nan 8.230 nan 0.000 1.118 214 L N 1.236 122.480 121.223 0.035 0.000 2.599 214 L HA 0.247 4.586 4.340 -0.002 0.000 0.230 214 L C 1.840 178.795 176.870 0.142 0.000 1.141 214 L CA 1.798 56.732 54.840 0.157 0.000 0.877 214 L CB -1.492 40.755 42.059 0.314 0.000 1.009 214 L HN 0.936 nan 8.230 nan 0.000 0.447 215 C N -2.750 116.647 119.300 0.163 0.000 2.780 215 C HA 0.405 4.863 4.460 -0.002 0.000 0.267 215 C C 1.061 176.128 174.990 0.128 0.000 1.266 215 C CA -0.341 58.772 59.018 0.159 0.000 1.709 215 C CB -1.472 26.391 27.740 0.206 0.000 1.975 215 C HN 0.691 nan 8.230 nan 0.000 0.582 216 N N 0.838 119.604 118.700 0.110 0.000 2.758 216 N HA -0.131 4.608 4.740 -0.002 0.000 0.248 216 N C -0.622 174.953 175.510 0.108 0.000 1.076 216 N CA 1.058 54.150 53.050 0.070 0.000 0.696 216 N CB -1.005 37.505 38.487 0.038 0.000 0.979 216 N HN 0.704 nan 8.380 nan 0.000 0.550 217 Q N -0.509 119.416 119.800 0.209 0.000 2.241 217 Q HA 0.552 4.891 4.340 -0.002 0.000 0.262 217 Q C 0.605 176.785 176.000 0.300 0.000 1.014 217 Q CA -0.804 55.138 55.803 0.232 0.000 0.885 217 Q CB 1.520 30.407 28.738 0.249 0.000 1.311 217 Q HN 0.087 nan 8.270 nan 0.000 0.461 218 V N 0.838 120.908 119.914 0.261 0.000 3.432 218 V HA 0.011 4.130 4.120 -0.002 0.000 0.304 218 V C 0.786 177.125 176.094 0.408 0.000 1.107 218 V CA 0.032 62.498 62.300 0.277 0.000 1.153 218 V CB 1.154 33.089 31.823 0.187 0.000 1.072 218 V HN 0.817 nan 8.190 nan 0.000 0.485 219 S N 2.206 118.086 115.700 0.299 0.000 2.549 219 S HA 0.422 4.891 4.470 -0.002 0.000 0.279 219 S C -0.896 173.808 174.600 0.174 0.000 1.321 219 S CA -0.266 57.994 58.200 0.101 0.000 1.054 219 S CB -0.232 62.874 63.200 -0.155 0.000 0.899 219 S HN 0.758 nan 8.310 nan 0.000 0.497 220 Y N 1.591 121.988 120.300 0.161 0.000 2.558 220 Y HA 0.660 5.208 4.550 -0.002 0.000 0.333 220 Y C 0.254 176.174 175.900 0.034 0.000 1.125 220 Y CA -0.735 57.396 58.100 0.052 0.000 1.039 220 Y CB 0.385 38.846 38.460 0.002 0.000 1.331 220 Y HN 1.099 nan 8.280 nan 0.000 0.456 221 G N 1.557 110.476 108.800 0.198 0.000 2.574 221 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.282 221 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.282 221 G C -0.585 174.213 174.900 -0.169 0.000 1.257 221 G CA 0.345 45.472 45.100 0.045 0.000 0.956 221 G HN 1.134 nan 8.290 nan 0.000 0.560 222 E N 0.175 120.153 120.200 -0.370 0.000 2.227 222 E HA 0.524 4.873 4.350 -0.002 0.000 0.282 222 E C 0.407 176.645 176.600 -0.603 0.000 1.015 222 E CA -0.610 55.383 56.400 -0.679 0.000 0.823 222 E CB 0.333 29.254 29.700 -1.298 0.000 1.081 222 E HN 0.360 nan 8.360 nan 0.000 0.396 223 M N 4.314 123.711 119.600 -0.338 0.000 2.436 223 M HA 0.441 4.920 4.480 -0.002 0.000 0.331 223 M C -0.390 176.076 176.300 0.276 0.000 1.135 223 M CA -0.780 54.484 55.300 -0.060 0.000 0.987 223 M CB 1.349 33.808 32.600 -0.235 0.000 1.687 223 M HN 0.594 nan 8.290 nan 0.000 0.445 224 I N 0.720 121.498 120.570 0.346 0.000 2.474 224 I HA 0.721 4.890 4.170 -0.002 0.000 0.294 224 I C -0.202 175.927 176.117 0.022 0.000 1.005 224 I CA -0.364 61.003 61.300 0.111 0.000 1.113 224 I CB 1.953 39.650 38.000 -0.504 0.000 1.289 224 I HN 0.765 nan 8.210 nan 0.000 0.436 225 G N 6.045 114.659 108.800 -0.310 0.000 2.368 225 G HA2 0.327 4.286 3.960 -0.002 0.000 0.320 225 G HA3 0.327 4.286 3.960 -0.002 0.000 0.320 225 G C -0.690 174.144 174.900 -0.110 0.000 1.158 225 G CA -0.396 44.276 45.100 -0.713 0.000 0.912 225 G HN 0.781 nan 8.290 nan 0.000 0.456 226 C N 2.696 122.062 119.300 0.110 0.000 2.596 226 C HA 0.099 4.558 4.460 -0.002 0.000 0.414 226 C C 1.168 176.100 174.990 -0.097 0.000 1.396 226 C CA -0.269 58.796 59.018 0.079 0.000 1.698 226 C CB -0.165 27.617 27.740 0.070 0.000 2.572 226 C HN 0.767 nan 8.230 nan 0.000 0.604 227 D N 2.709 122.964 120.400 -0.241 0.000 2.336 227 D HA 0.016 4.654 4.640 -0.002 0.000 0.229 227 D C 0.288 176.599 176.300 0.018 0.000 1.061 227 D CA 0.662 54.530 54.000 -0.221 0.000 0.875 227 D CB -0.243 40.272 40.800 -0.475 0.000 0.904 227 D HN 0.657 nan 8.370 nan 0.000 0.525 228 N N 1.359 120.118 118.700 0.097 0.000 2.437 228 N HA -0.020 4.719 4.740 -0.002 0.000 0.243 228 N C 0.453 175.988 175.510 0.041 0.000 1.041 228 N CA -0.193 52.929 53.050 0.120 0.000 0.940 228 N CB 0.862 39.414 38.487 0.108 0.000 1.133 228 N HN -0.238 nan 8.380 nan 0.000 0.506 229 D N 1.935 122.353 120.400 0.030 0.000 2.311 229 D HA -0.131 4.508 4.640 -0.002 0.000 0.212 229 D C 0.372 176.682 176.300 0.017 0.000 0.972 229 D CA 1.071 55.079 54.000 0.013 0.000 0.887 229 D CB 0.395 41.204 40.800 0.016 0.000 0.915 229 D HN 0.648 nan 8.370 nan 0.000 0.497 230 E N -0.135 120.078 120.200 0.022 0.000 2.474 230 E HA 0.007 4.356 4.350 -0.002 0.000 0.195 230 E C 0.213 176.831 176.600 0.029 0.000 1.039 230 E CA -0.220 56.193 56.400 0.021 0.000 0.881 230 E CB -0.072 29.637 29.700 0.014 0.000 0.970 230 E HN 0.134 nan 8.360 nan 0.000 0.486 231 C N 2.556 121.878 119.300 0.037 0.000 2.590 231 C HA 0.048 4.507 4.460 -0.002 0.000 0.411 231 C C -0.823 174.204 174.990 0.062 0.000 1.420 231 C CA -1.252 57.803 59.018 0.062 0.000 1.643 231 C CB 0.205 27.999 27.740 0.090 0.000 2.528 231 C HN 0.165 nan 8.230 nan 0.000 0.606 232 P HA -0.054 nan 4.420 nan 0.000 0.217 232 P C 1.273 178.601 177.300 0.047 0.000 1.150 232 P CA 1.529 64.659 63.100 0.050 0.000 0.832 232 P CB 0.110 31.836 31.700 0.044 0.000 0.787 233 I N -1.731 118.875 120.570 0.060 0.000 2.429 233 I HA -0.112 4.057 4.170 -0.002 0.000 0.247 233 I C 2.021 178.137 176.117 -0.003 0.000 1.099 233 I CA 0.952 62.234 61.300 -0.030 0.000 1.422 233 I CB -0.277 37.612 38.000 -0.185 0.000 1.112 233 I HN 0.034 nan 8.210 nan 0.000 0.430 234 E N 0.032 120.286 120.200 0.090 0.000 4.374 234 E HA -0.304 4.045 4.350 -0.002 0.000 0.182 234 E C -0.335 176.223 176.600 -0.070 0.000 1.240 234 E CA 1.639 58.030 56.400 -0.015 0.000 2.386 234 E CB -1.160 28.436 29.700 -0.175 0.000 1.805 234 E HN 0.400 nan 8.360 nan 0.000 0.421 235 W N 0.127 121.440 121.300 0.022 0.000 2.433 235 W HA 0.655 5.314 4.660 -0.001 0.000 0.315 235 W C -0.451 175.858 176.519 -0.350 0.000 1.087 235 W CA -0.688 56.617 57.345 -0.067 0.000 1.205 235 W CB 0.758 30.037 29.460 -0.303 0.000 1.288 235 W HN 0.041 nan 8.180 nan 0.000 0.504 236 F N 0.749 120.773 119.950 0.123 0.000 2.565 236 F HA 0.324 4.849 4.527 -0.002 0.000 0.313 236 F C 0.107 175.832 175.800 -0.124 0.000 1.091 236 F CA -1.517 56.486 58.000 0.006 0.000 0.915 236 F CB 1.180 40.276 39.000 0.160 0.000 1.208 236 F HN 0.232 nan 8.300 nan 0.000 0.453 237 H N 2.192 121.341 119.070 0.131 0.000 2.732 237 H HA 0.130 4.684 4.556 -0.002 0.000 0.351 237 H C 0.893 176.349 175.328 0.212 0.000 1.090 237 H CA 0.172 56.208 56.048 -0.021 0.000 1.431 237 H CB 0.632 30.216 29.762 -0.296 0.000 1.447 237 H HN 0.676 nan 8.280 nan 0.000 0.582 238 F N 0.633 120.615 119.950 0.053 0.000 2.087 238 F HA -0.343 4.184 4.527 -0.001 0.000 0.299 238 F C 2.726 178.576 175.800 0.083 0.000 1.100 238 F CA 1.252 59.257 58.000 0.008 0.000 1.226 238 F CB -0.079 38.923 39.000 0.002 0.000 0.983 238 F HN 0.541 nan 8.300 nan 0.000 0.479 239 S N -0.602 115.313 115.700 0.358 0.000 2.370 239 S HA -0.236 4.233 4.470 -0.002 0.000 0.226 239 S C 1.978 176.718 174.600 0.234 0.000 1.033 239 S CA 1.675 60.035 58.200 0.267 0.000 1.011 239 S CB -0.727 62.642 63.200 0.281 0.000 0.852 239 S HN 0.464 nan 8.310 nan 0.000 0.457 240 C N 1.274 120.747 119.300 0.287 0.000 2.437 240 C HA 0.112 4.571 4.460 -0.002 0.000 0.283 240 C C 1.968 177.104 174.990 0.244 0.000 1.424 240 C CA 0.646 59.831 59.018 0.278 0.000 1.782 240 C CB -1.202 26.759 27.740 0.367 0.000 1.833 240 C HN 0.678 nan 8.230 nan 0.000 0.532 241 V N -1.940 118.101 119.914 0.212 0.000 3.085 241 V HA 0.574 4.693 4.120 -0.002 0.000 0.345 241 V C 1.042 177.197 176.094 0.101 0.000 1.397 241 V CA 0.394 62.795 62.300 0.168 0.000 1.165 241 V CB -0.940 31.011 31.823 0.212 0.000 1.153 241 V HN 0.472 nan 8.190 nan 0.000 0.495 242 G N 1.261 110.118 108.800 0.095 0.000 2.295 242 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.287 242 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.287 242 G C -0.324 174.582 174.900 0.011 0.000 1.055 242 G CA 0.909 46.048 45.100 0.066 0.000 0.922 242 G HN 0.634 nan 8.290 nan 0.000 0.503 243 L N -0.526 120.667 121.223 -0.051 0.000 2.341 243 L HA 0.616 4.955 4.340 -0.002 0.000 0.267 243 L C 1.000 177.857 176.870 -0.023 0.000 1.009 243 L CA -0.743 53.971 54.840 -0.211 0.000 0.819 243 L CB 1.693 43.304 42.059 -0.747 0.000 1.323 243 L HN 0.282 nan 8.230 nan 0.000 0.425 244 N N -0.487 118.256 118.700 0.072 0.000 2.129 244 N HA 0.020 4.758 4.740 -0.002 0.000 0.222 244 N C -0.317 175.429 175.510 0.394 0.000 1.303 244 N CA -0.114 53.098 53.050 0.270 0.000 0.897 244 N CB 0.817 39.412 38.487 0.180 0.000 1.093 244 N HN 0.729 nan 8.380 nan 0.000 0.501 245 H N -0.705 118.390 119.070 0.041 0.000 3.012 245 H HA 0.378 4.933 4.556 -0.002 0.000 0.367 245 H C -1.156 174.123 175.328 -0.081 0.000 1.211 245 H CA -0.687 55.433 56.048 0.120 0.000 1.139 245 H CB 1.403 31.195 29.762 0.050 0.000 1.838 245 H HN -0.053 nan 8.280 nan 0.000 0.550 246 K N 3.307 123.681 120.400 -0.043 0.000 2.436 246 K HA 0.147 4.466 4.320 -0.002 0.000 0.282 246 K C -2.193 174.154 176.600 -0.421 0.000 1.044 246 K CA -1.122 55.054 56.287 -0.185 0.000 1.028 246 K CB 0.210 32.749 32.500 0.065 0.000 0.919 246 K HN 0.470 nan 8.250 nan 0.000 0.474 247 P HA 0.110 nan 4.420 nan 0.000 0.282 247 P C -1.359 175.855 177.300 -0.143 0.000 1.249 247 P CA -0.513 62.378 63.100 -0.348 0.000 0.806 247 P CB 0.933 32.460 31.700 -0.288 0.000 0.984 248 K N 0.862 121.226 120.400 -0.061 0.000 2.154 248 K HA 0.562 4.881 4.320 -0.002 0.000 0.264 248 K C 0.579 177.175 176.600 -0.007 0.000 1.008 248 K CA -0.312 55.964 56.287 -0.018 0.000 0.937 248 K CB -0.023 32.482 32.500 0.009 0.000 1.002 248 K HN 0.770 nan 8.250 nan 0.000 0.469 249 G N 0.876 109.674 108.800 -0.003 0.000 2.725 249 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.220 249 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.220 249 G C -1.043 173.846 174.900 -0.017 0.000 1.357 249 G CA -0.748 44.352 45.100 0.000 0.000 0.866 249 G HN 0.578 nan 8.290 nan 0.000 0.548 250 K N -0.960 119.419 120.400 -0.035 0.000 2.355 250 K HA 0.355 4.674 4.320 -0.002 0.000 0.270 250 K C -0.478 176.005 176.600 -0.196 0.000 1.003 250 K CA 0.119 56.313 56.287 -0.154 0.000 0.957 250 K CB 1.293 33.709 32.500 -0.139 0.000 0.939 250 K HN 0.634 nan 8.250 nan 0.000 0.482 251 W N 3.189 124.135 121.300 -0.589 0.000 2.883 251 W HA 0.341 5.001 4.660 -0.000 0.000 0.335 251 W C -1.594 174.469 176.519 -0.761 0.000 1.083 251 W CA -0.616 56.430 57.345 -0.499 0.000 1.233 251 W CB 0.972 30.237 29.460 -0.325 0.000 1.412 251 W HN 0.445 nan 8.180 nan 0.000 0.490 252 Y N 5.198 124.835 120.300 -1.105 0.000 2.446 252 Y HA 0.428 4.977 4.550 -0.001 0.000 0.345 252 Y C 0.946 175.775 175.900 -1.785 0.000 0.984 252 Y CA -1.236 56.228 58.100 -1.060 0.000 1.058 252 Y CB 0.974 39.095 38.460 -0.566 0.000 1.220 252 Y HN 0.659 nan 8.280 nan 0.000 0.455 253 C N 1.610 120.128 119.300 -1.303 0.000 2.705 253 C HA 0.227 4.686 4.460 -0.002 0.000 0.382 253 C C -1.308 173.301 174.990 -0.636 0.000 1.322 253 C CA -1.262 57.025 59.018 -1.219 0.000 2.290 253 C CB 0.903 28.026 27.740 -1.029 0.000 2.650 253 C HN 0.706 nan 8.230 nan 0.000 0.695 254 P HA -0.166 nan 4.420 nan 0.000 0.214 254 P C 1.747 178.957 177.300 -0.150 0.000 1.163 254 P CA 2.120 65.093 63.100 -0.212 0.000 0.889 254 P CB -0.080 31.561 31.700 -0.098 0.000 0.790 255 K N -0.787 119.553 120.400 -0.101 0.000 2.026 255 K HA -0.146 4.172 4.320 -0.002 0.000 0.208 255 K C 1.869 178.419 176.600 -0.084 0.000 1.048 255 K CA 1.758 58.015 56.287 -0.050 0.000 0.929 255 K CB -0.696 31.815 32.500 0.018 0.000 0.713 255 K HN 0.096 nan 8.250 nan 0.000 0.439 256 C N 1.212 120.444 119.300 -0.114 0.000 2.432 256 C HA -0.012 4.447 4.460 -0.002 0.000 0.280 256 C C 2.436 177.315 174.990 -0.185 0.000 1.353 256 C CA 0.900 59.843 59.018 -0.125 0.000 1.766 256 C CB -1.041 26.642 27.740 -0.095 0.000 1.924 256 C HN 0.551 nan 8.230 nan 0.000 0.509 257 R N 1.106 121.481 120.500 -0.207 0.000 2.297 257 R HA 0.253 4.592 4.340 -0.002 0.000 0.197 257 R C 1.056 177.261 176.300 -0.158 0.000 0.943 257 R CA 0.999 56.971 56.100 -0.214 0.000 1.038 257 R CB -0.245 29.919 30.300 -0.226 0.000 0.957 257 R HN 0.351 nan 8.270 nan 0.000 0.484 258 G N 1.389 110.113 108.800 -0.126 0.000 2.520 258 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.264 258 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.264 258 G C -0.508 174.349 174.900 -0.071 0.000 1.140 258 G CA 0.148 45.194 45.100 -0.090 0.000 1.012 258 G HN 0.500 nan 8.290 nan 0.000 0.511 259 E N 0.000 120.161 120.200 -0.064 0.000 2.725 259 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 259 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 259 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440