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 1ptq_1_A DATA FIRST_RESID 231 DATA SEQUENCE HRFKVYNYMS PTFCDHCGSL LWGLVKQGLK CEDCGMNVHH KCREKVANLC 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 231 H HA 0.000 nan 4.556 nan 0.000 0.296 231 H C 0.000 175.116 175.328 -0.354 0.000 0.993 231 H CA 0.000 55.806 56.048 -0.403 0.000 1.023 231 H CB 0.000 29.291 29.762 -0.785 0.000 1.292 232 R N 2.241 122.572 120.500 -0.281 0.000 2.443 232 R HA 0.310 4.651 4.340 0.001 0.000 0.287 232 R C -1.222 174.984 176.300 -0.157 0.000 1.425 232 R CA -0.537 55.479 56.100 -0.140 0.000 1.300 232 R CB 0.063 30.315 30.300 -0.079 0.000 1.129 232 R HN 0.156 nan 8.270 nan 0.000 0.577 233 F N 2.482 122.458 119.950 0.044 0.000 2.467 233 F HA 0.315 4.843 4.527 0.001 0.000 0.362 233 F C 0.719 176.533 175.800 0.024 0.000 1.090 233 F CA 0.156 58.165 58.000 0.014 0.000 1.202 233 F CB 0.933 39.925 39.000 -0.014 0.000 1.113 233 F HN 0.139 nan 8.300 nan 0.000 0.541 234 K N 2.367 122.904 120.400 0.228 0.000 2.318 234 K HA 0.576 4.896 4.320 0.001 0.000 0.249 234 K C -1.164 175.534 176.600 0.164 0.000 0.942 234 K CA -0.963 55.419 56.287 0.157 0.000 0.808 234 K CB 2.476 35.046 32.500 0.117 0.000 1.189 234 K HN 0.452 nan 8.250 nan 0.000 0.428 235 V N 4.058 124.052 119.914 0.133 0.000 2.715 235 V HA 0.196 4.316 4.120 0.001 0.000 0.299 235 V C -1.249 174.922 176.094 0.128 0.000 1.054 235 V CA 0.265 62.643 62.300 0.130 0.000 1.077 235 V CB 0.453 32.367 31.823 0.152 0.000 0.972 235 V HN 0.709 nan 8.190 nan 0.000 0.484 236 Y N 5.080 125.337 120.300 -0.071 0.000 2.512 236 Y HA 0.536 5.086 4.550 0.001 0.000 0.348 236 Y C -0.118 175.603 175.900 -0.298 0.000 0.990 236 Y CA -1.043 56.892 58.100 -0.274 0.000 1.033 236 Y CB 1.988 40.132 38.460 -0.528 0.000 1.259 236 Y HN 0.645 nan 8.280 nan 0.000 0.461 237 N N 4.790 123.096 118.700 -0.657 0.000 2.546 237 N HA 0.167 4.907 4.740 0.001 0.000 0.238 237 N C -1.621 173.677 175.510 -0.353 0.000 0.984 237 N CA -0.252 52.603 53.050 -0.325 0.000 0.935 237 N CB 0.428 38.752 38.487 -0.271 0.000 1.122 237 N HN 0.505 nan 8.380 nan 0.000 0.510 238 Y N 1.117 121.468 120.300 0.084 0.000 2.309 238 Y HA 0.157 4.708 4.550 0.001 0.000 0.327 238 Y C 1.677 177.613 175.900 0.061 0.000 1.172 238 Y CA -0.357 57.839 58.100 0.159 0.000 1.280 238 Y CB 0.981 39.517 38.460 0.126 0.000 1.234 238 Y HN 0.317 nan 8.280 nan 0.000 0.512 239 M N 0.689 120.418 119.600 0.216 0.000 2.333 239 M HA 0.196 4.676 4.480 0.001 0.000 0.257 239 M C -0.351 176.008 176.300 0.098 0.000 1.078 239 M CA 0.328 55.694 55.300 0.110 0.000 1.005 239 M CB -0.346 32.298 32.600 0.073 0.000 1.444 239 M HN 0.452 nan 8.290 nan 0.000 0.496 240 S N 0.467 116.241 115.700 0.122 0.000 2.564 240 S HA 0.594 5.065 4.470 0.001 0.000 0.274 240 S C -2.628 171.979 174.600 0.012 0.000 1.124 240 S CA -0.946 57.291 58.200 0.062 0.000 0.869 240 S CB 2.115 65.352 63.200 0.062 0.000 1.105 240 S HN -0.004 nan 8.310 nan 0.000 0.472 241 P HA 0.206 nan 4.420 nan 0.000 0.261 241 P C -0.858 176.296 177.300 -0.242 0.000 1.203 241 P CA 0.155 63.144 63.100 -0.184 0.000 0.767 241 P CB -0.172 31.417 31.700 -0.185 0.000 0.785 242 T N 3.754 118.072 114.554 -0.392 0.000 2.863 242 T HA 0.546 4.897 4.350 0.001 0.000 0.285 242 T C -0.151 174.200 174.700 -0.581 0.000 1.009 242 T CA -0.172 61.697 62.100 -0.384 0.000 0.989 242 T CB 0.654 69.222 68.868 -0.500 0.000 1.004 242 T HN 0.027 nan 8.240 nan 0.000 0.455 243 F N 0.683 120.449 119.950 -0.306 0.000 2.408 243 F HA 0.503 5.030 4.527 -0.000 0.000 0.325 243 F C 1.064 176.628 175.800 -0.395 0.000 1.082 243 F CA -0.973 56.830 58.000 -0.328 0.000 1.032 243 F CB 0.683 39.559 39.000 -0.207 0.000 1.259 243 F HN 0.504 nan 8.300 nan 0.000 0.503 244 C N 2.752 121.918 119.300 -0.224 0.000 2.482 244 C HA 0.169 4.629 4.460 0.001 0.000 0.378 244 C C 1.330 176.259 174.990 -0.100 0.000 1.284 244 C CA -0.700 58.140 59.018 -0.297 0.000 1.826 244 C CB -0.989 26.487 27.740 -0.440 0.000 2.473 244 C HN 0.771 nan 8.230 nan 0.000 0.562 245 D N 1.741 122.093 120.400 -0.080 0.000 2.350 245 D HA -0.091 4.549 4.640 0.001 0.000 0.216 245 D C 1.503 177.807 176.300 0.006 0.000 0.968 245 D CA 1.431 55.415 54.000 -0.028 0.000 0.894 245 D CB -0.070 40.727 40.800 -0.005 0.000 0.909 245 D HN 0.921 nan 8.370 nan 0.000 0.520 246 H N -0.367 118.665 119.070 -0.064 0.000 2.320 246 H HA -0.007 4.549 4.556 0.001 0.000 0.309 246 H C 2.060 177.382 175.328 -0.011 0.000 1.057 246 H CA 1.897 57.925 56.048 -0.032 0.000 1.374 246 H CB 0.014 29.751 29.762 -0.041 0.000 1.421 246 H HN 0.211 nan 8.280 nan 0.000 0.532 247 C N -1.321 117.971 119.300 -0.013 0.000 3.065 247 C HA 0.623 5.084 4.460 0.001 0.000 0.285 247 C C 1.960 176.946 174.990 -0.007 0.000 1.257 247 C CA 0.357 59.354 59.018 -0.035 0.000 1.691 247 C CB 0.077 27.894 27.740 0.128 0.000 2.089 247 C HN 0.823 nan 8.230 nan 0.000 0.630 248 G N 1.267 110.067 108.800 -0.000 0.000 2.199 248 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 248 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 248 G C 0.137 175.136 174.900 0.165 0.000 0.982 248 G CA 0.410 45.516 45.100 0.009 0.000 0.632 248 G HN 0.699 nan 8.290 nan 0.000 0.529 249 S N 0.025 115.836 115.700 0.185 0.000 2.632 249 S HA 0.649 5.119 4.470 0.001 0.000 0.271 249 S C 0.338 174.919 174.600 -0.032 0.000 1.260 249 S CA -0.549 57.778 58.200 0.212 0.000 1.010 249 S CB 1.792 65.138 63.200 0.244 0.000 0.965 249 S HN 0.836 nan 8.310 nan 0.000 0.534 250 L N 2.265 123.327 121.223 -0.269 0.000 2.543 250 L HA 0.123 4.464 4.340 0.001 0.000 0.285 250 L C -0.729 175.494 176.870 -1.079 0.000 1.236 250 L CA 0.646 55.021 54.840 -0.774 0.000 0.871 250 L CB -0.098 41.589 42.059 -0.619 0.000 1.121 250 L HN 0.522 nan 8.230 nan 0.000 0.501 251 L N 6.113 126.795 121.223 -0.901 0.000 2.312 251 L HA 0.168 4.509 4.340 0.001 0.000 0.287 251 L C -0.323 176.302 176.870 -0.409 0.000 1.091 251 L CA -0.442 53.945 54.840 -0.756 0.000 0.846 251 L CB -0.181 41.450 42.059 -0.714 0.000 1.219 251 L HN 0.540 nan 8.230 nan 0.000 0.439 252 W N 3.115 124.443 121.300 0.046 0.000 2.150 252 W HA 0.523 5.184 4.660 0.000 0.000 0.341 252 W C 0.829 177.373 176.519 0.041 0.000 1.276 252 W CA 0.106 57.464 57.345 0.021 0.000 1.238 252 W CB 0.642 30.122 29.460 0.032 0.000 1.128 252 W HN 0.668 nan 8.180 nan 0.000 0.581 253 G N 0.150 109.099 108.800 0.248 0.000 2.440 253 G HA2 -0.145 3.816 3.960 0.001 0.000 0.684 253 G HA3 -0.145 3.816 3.960 0.001 0.000 0.684 253 G C -0.346 174.628 174.900 0.122 0.000 1.309 253 G CA -0.759 44.446 45.100 0.175 0.000 0.931 253 G HN 0.448 nan 8.290 nan 0.000 0.612 254 L N -0.303 120.979 121.223 0.099 0.000 2.253 254 L HA 0.392 4.733 4.340 0.001 0.000 0.205 254 L C 1.412 178.331 176.870 0.081 0.000 1.078 254 L CA 1.373 56.258 54.840 0.076 0.000 0.805 254 L CB 0.003 42.093 42.059 0.052 0.000 0.963 254 L HN 0.909 nan 8.230 nan 0.000 0.459 255 V N -6.182 113.786 119.914 0.090 0.000 3.167 255 V HA 0.470 4.591 4.120 0.001 0.000 0.310 255 V C -0.354 175.820 176.094 0.133 0.000 1.207 255 V CA -1.384 60.964 62.300 0.081 0.000 1.059 255 V CB 1.736 33.581 31.823 0.037 0.000 1.079 255 V HN 0.124 nan 8.190 nan 0.000 0.446 256 K N -0.027 120.454 120.400 0.134 0.000 3.012 256 K HA -0.275 4.046 4.320 0.001 0.000 0.259 256 K C 1.021 177.828 176.600 0.345 0.000 0.989 256 K CA 1.426 57.839 56.287 0.211 0.000 0.728 256 K CB -1.856 30.747 32.500 0.171 0.000 1.260 256 K HN 0.983 nan 8.250 nan 0.000 0.480 257 Q N -0.507 119.500 119.800 0.345 0.000 2.230 257 Q HA 0.046 4.387 4.340 0.001 0.000 0.202 257 Q C 1.383 177.528 176.000 0.241 0.000 0.963 257 Q CA 1.417 57.405 55.803 0.307 0.000 0.866 257 Q CB 0.385 29.250 28.738 0.211 0.000 0.931 257 Q HN 0.646 nan 8.270 nan 0.000 0.452 258 G N -1.583 107.364 108.800 0.245 0.000 2.570 258 G HA2 0.555 4.516 3.960 0.001 0.000 0.310 258 G HA3 0.555 4.516 3.960 0.001 0.000 0.310 258 G C -1.896 172.977 174.900 -0.045 0.000 1.266 258 G CA -0.993 44.060 45.100 -0.077 0.000 0.825 258 G HN 0.005 nan 8.290 nan 0.000 0.483 259 L N 0.595 121.753 121.223 -0.110 0.000 2.362 259 L HA 0.603 4.944 4.340 0.001 0.000 0.275 259 L C -0.128 176.850 176.870 0.180 0.000 0.998 259 L CA -0.726 54.112 54.840 -0.003 0.000 0.820 259 L CB 2.300 44.246 42.059 -0.188 0.000 1.270 259 L HN 0.489 nan 8.230 nan 0.000 0.415 260 K N 2.583 123.122 120.400 0.230 0.000 2.235 260 K HA 0.341 4.661 4.320 0.001 0.000 0.266 260 K C -0.699 176.016 176.600 0.191 0.000 0.980 260 K CA -0.592 55.785 56.287 0.149 0.000 0.849 260 K CB 1.558 33.920 32.500 -0.231 0.000 1.098 260 K HN 0.710 nan 8.250 nan 0.000 0.445 261 C N 5.172 124.538 119.300 0.109 0.000 2.651 261 C HA 0.084 4.545 4.460 0.001 0.000 0.410 261 C C 1.293 176.210 174.990 -0.121 0.000 1.372 261 C CA 0.023 58.882 59.018 -0.265 0.000 1.707 261 C CB -0.875 26.547 27.740 -0.530 0.000 2.501 261 C HN 1.014 nan 8.230 nan 0.000 0.598 262 E N 2.097 122.242 120.200 -0.092 0.000 2.267 262 E HA -0.169 4.182 4.350 0.001 0.000 0.197 262 E C 1.200 177.768 176.600 -0.054 0.000 0.998 262 E CA 1.592 57.963 56.400 -0.048 0.000 0.830 262 E CB 0.186 29.872 29.700 -0.025 0.000 0.751 262 E HN 0.770 nan 8.360 nan 0.000 0.491 263 D N -0.413 119.941 120.400 -0.077 0.000 2.338 263 D HA -0.027 4.613 4.640 0.001 0.000 0.224 263 D C 1.897 178.167 176.300 -0.050 0.000 0.967 263 D CA 1.045 55.008 54.000 -0.061 0.000 0.896 263 D CB 0.269 41.024 40.800 -0.076 0.000 1.028 263 D HN 0.345 nan 8.370 nan 0.000 0.493 264 C N -1.288 117.984 119.300 -0.048 0.000 3.491 264 C HA 0.672 5.132 4.460 0.001 0.000 0.298 264 C C 1.702 176.682 174.990 -0.016 0.000 1.424 264 C CA 0.319 59.324 59.018 -0.022 0.000 1.772 264 C CB 0.196 27.938 27.740 0.003 0.000 2.447 264 C HN 0.371 nan 8.230 nan 0.000 0.670 265 G N 1.723 110.501 108.800 -0.037 0.000 2.168 265 G HA2 -0.352 3.609 3.960 0.001 0.000 0.263 265 G HA3 -0.352 3.609 3.960 0.001 0.000 0.263 265 G C 0.114 175.011 174.900 -0.005 0.000 0.977 265 G CA 0.599 45.674 45.100 -0.042 0.000 0.659 265 G HN 0.855 nan 8.290 nan 0.000 0.533 266 M N 0.928 120.547 119.600 0.033 0.000 2.248 266 M HA 0.172 4.652 4.480 0.001 0.000 0.343 266 M C -0.272 176.118 176.300 0.149 0.000 1.243 266 M CA 0.574 55.925 55.300 0.086 0.000 1.025 266 M CB 0.094 32.755 32.600 0.101 0.000 1.759 266 M HN 0.223 nan 8.290 nan 0.000 0.452 267 N N 4.739 123.475 118.700 0.061 0.000 2.372 267 N HA 0.574 5.314 4.740 0.001 0.000 0.285 267 N C -1.307 174.126 175.510 -0.128 0.000 1.008 267 N CA -0.442 52.611 53.050 0.005 0.000 0.880 267 N CB 1.998 40.434 38.487 -0.084 0.000 1.239 267 N HN 0.539 nan 8.380 nan 0.000 0.484 268 V N -0.799 118.979 119.914 -0.226 0.000 3.007 268 V HA 0.515 4.636 4.120 0.001 0.000 0.311 268 V C -0.182 175.697 176.094 -0.358 0.000 1.120 268 V CA -0.963 61.134 62.300 -0.338 0.000 0.980 268 V CB 1.415 32.943 31.823 -0.492 0.000 1.033 268 V HN 0.628 nan 8.190 nan 0.000 0.429 269 H N 2.159 121.088 119.070 -0.235 0.000 2.871 269 H HA 0.280 4.836 4.556 0.001 0.000 0.355 269 H C 1.302 176.530 175.328 -0.165 0.000 1.092 269 H CA 0.800 56.748 56.048 -0.166 0.000 1.420 269 H CB 0.503 30.229 29.762 -0.061 0.000 1.400 269 H HN 0.771 nan 8.280 nan 0.000 0.604 270 H N 2.640 121.762 119.070 0.086 0.000 2.353 270 H HA -0.183 4.374 4.556 0.001 0.000 0.298 270 H C 1.857 177.185 175.328 0.001 0.000 1.103 270 H CA 1.960 58.020 56.048 0.021 0.000 1.293 270 H CB 0.192 29.991 29.762 0.060 0.000 1.372 270 H HN 0.652 nan 8.280 nan 0.000 0.501 271 K N 0.416 120.913 120.400 0.161 0.000 2.365 271 K HA -0.009 4.312 4.320 0.001 0.000 0.199 271 K C 1.765 178.373 176.600 0.013 0.000 1.045 271 K CA 1.372 57.705 56.287 0.077 0.000 0.962 271 K CB 0.007 32.553 32.500 0.077 0.000 0.759 271 K HN 0.117 nan 8.250 nan 0.000 0.469 272 C N 0.736 120.027 119.300 -0.014 0.000 2.912 272 C HA 0.269 4.729 4.460 0.001 0.000 0.274 272 C C 2.382 177.195 174.990 -0.296 0.000 1.248 272 C CA -0.689 58.245 59.018 -0.140 0.000 1.694 272 C CB -0.429 27.279 27.740 -0.053 0.000 2.024 272 C HN 0.514 nan 8.230 nan 0.000 0.605 273 R N 2.139 122.463 120.500 -0.293 0.000 2.103 273 R HA -0.165 4.175 4.340 0.001 0.000 0.242 273 R C 1.577 177.746 176.300 -0.218 0.000 1.142 273 R CA 1.764 57.617 56.100 -0.412 0.000 0.960 273 R CB -0.388 29.688 30.300 -0.375 0.000 0.858 273 R HN 0.601 nan 8.270 nan 0.000 0.439 274 E N -0.151 119.970 120.200 -0.132 0.000 2.418 274 E HA -0.105 4.246 4.350 0.001 0.000 0.197 274 E C 1.384 177.932 176.600 -0.087 0.000 1.026 274 E CA 0.733 57.094 56.400 -0.066 0.000 0.862 274 E CB 0.191 29.871 29.700 -0.033 0.000 0.799 274 E HN 0.388 nan 8.360 nan 0.000 0.518 275 K N 0.245 120.527 120.400 -0.197 0.000 2.374 275 K HA 0.132 4.453 4.320 0.001 0.000 0.196 275 K C 0.135 176.596 176.600 -0.232 0.000 1.023 275 K CA 0.016 56.171 56.287 -0.220 0.000 1.103 275 K CB 1.124 33.433 32.500 -0.317 0.000 0.848 275 K HN -0.095 nan 8.250 nan 0.000 0.528 276 V N 2.499 122.292 119.914 -0.203 0.000 2.498 276 V HA 0.202 4.323 4.120 0.001 0.000 0.279 276 V C 0.467 176.639 176.094 0.129 0.000 1.048 276 V CA -0.818 61.478 62.300 -0.007 0.000 0.967 276 V CB 1.031 32.850 31.823 -0.006 0.000 0.988 276 V HN 0.272 nan 8.190 nan 0.000 0.473 277 A N 4.582 127.503 122.820 0.169 0.000 2.520 277 A HA 0.098 4.418 4.320 0.001 0.000 0.235 277 A C 1.268 178.988 177.584 0.227 0.000 1.065 277 A CA -0.067 52.064 52.037 0.156 0.000 0.764 277 A CB -0.074 18.999 19.000 0.122 0.000 1.002 277 A HN 0.885 nan 8.150 nan 0.000 0.502 278 N N -0.027 118.752 118.700 0.130 0.000 2.331 278 N HA -0.076 4.664 4.740 0.001 0.000 0.180 278 N C 0.565 175.955 175.510 -0.199 0.000 1.019 278 N CA 0.334 53.425 53.050 0.069 0.000 0.881 278 N CB -0.635 37.868 38.487 0.027 0.000 0.972 278 N HN 0.624 nan 8.380 nan 0.000 0.435 279 L N 1.555 122.705 121.223 -0.122 0.000 2.700 279 L HA -0.089 4.252 4.340 0.001 0.000 0.276 279 L C 0.337 176.990 176.870 -0.360 0.000 1.200 279 L CA 0.169 54.908 54.840 -0.169 0.000 0.951 279 L CB -0.593 41.433 42.059 -0.055 0.000 1.226 279 L HN 0.167 nan 8.230 nan 0.000 0.489 280 C N 0.000 119.065 119.300 -0.392 0.000 0.000 280 C HA 0.000 4.461 4.460 0.001 0.000 0.000 280 C CA 0.000 58.777 59.018 -0.402 0.000 0.000 280 C CB 0.000 27.411 27.740 -0.548 0.000 0.000 280 C HN 0.000 nan 8.230 nan 0.000 0.000