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 3o7a_1_A DATA FIRST_RESID 229 DATA SEQUENCE SWDLVTCFCM KPFAGRPMIE CNECHTWIHL SCAKIRKSNV PEVFVCQKCR DATA SEQUENCE DS 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 229 S HA 0.000 nan 4.470 nan 0.000 0.327 229 S C 0.000 174.811 174.600 0.352 0.000 1.055 229 S CA 0.000 58.326 58.200 0.210 0.000 1.107 229 S CB 0.000 63.347 63.200 0.245 0.000 0.593 230 W N 3.069 124.453 121.300 0.140 0.000 2.338 230 W HA -0.018 4.662 4.660 0.034 0.000 0.304 230 W C 0.216 176.772 176.519 0.062 0.000 1.212 230 W CA 2.108 59.484 57.345 0.051 0.000 1.264 230 W CB -0.279 29.163 29.460 -0.029 0.000 1.142 230 W HN 0.410 nan 8.180 nan 0.000 0.512 231 D N 1.191 121.704 120.400 0.188 0.000 2.328 231 D HA 0.019 4.682 4.640 0.039 0.000 0.221 231 D C 0.262 176.594 176.300 0.054 0.000 1.072 231 D CA 0.083 54.136 54.000 0.088 0.000 0.850 231 D CB -0.125 40.767 40.800 0.154 0.000 0.922 231 D HN 0.029 nan 8.370 nan 0.000 0.516 232 L N 1.672 122.936 121.223 0.068 0.000 2.361 232 L HA 0.106 4.470 4.340 0.039 0.000 0.278 232 L C -0.526 176.359 176.870 0.025 0.000 1.113 232 L CA -0.134 54.732 54.840 0.043 0.000 0.849 232 L CB 1.033 43.103 42.059 0.018 0.000 1.155 232 L HN -0.303 nan 8.230 nan 0.000 0.452 233 V N 5.572 125.499 119.914 0.023 0.000 2.407 233 V HA 0.440 4.583 4.120 0.039 0.000 0.278 233 V C 0.857 176.959 176.094 0.013 0.000 1.037 233 V CA 0.455 62.766 62.300 0.018 0.000 0.900 233 V CB 0.959 32.798 31.823 0.028 0.000 0.983 233 V HN 1.015 nan 8.190 nan 0.000 0.459 234 T N -0.300 114.247 114.554 -0.012 0.000 3.098 234 T HA 0.075 4.448 4.350 0.039 0.000 0.256 234 T C 0.801 175.485 174.700 -0.026 0.000 0.921 234 T CA 0.127 62.232 62.100 0.008 0.000 0.916 234 T CB 0.091 68.993 68.868 0.056 0.000 1.246 234 T HN 0.566 nan 8.240 nan 0.000 0.511 235 C N 3.243 122.462 119.300 -0.136 0.000 2.700 235 C HA 0.492 4.976 4.460 0.039 0.000 0.397 235 C C 1.908 176.794 174.990 -0.173 0.000 1.301 235 C CA -0.703 58.151 59.018 -0.272 0.000 2.219 235 C CB -0.846 26.618 27.740 -0.460 0.000 2.699 235 C HN 0.581 nan 8.230 nan 0.000 0.669 236 F N 2.394 122.386 119.950 0.069 0.000 2.546 236 F HA 0.065 4.617 4.527 0.042 0.000 0.298 236 F C 2.035 177.878 175.800 0.071 0.000 1.120 236 F CA 0.641 58.678 58.000 0.062 0.000 1.456 236 F CB -1.885 37.147 39.000 0.053 0.000 1.088 236 F HN 0.636 nan 8.300 nan 0.000 0.572 237 C N -0.385 118.895 119.300 -0.033 0.000 2.522 237 C HA 0.176 4.660 4.460 0.039 0.000 0.271 237 C C 1.604 176.639 174.990 0.076 0.000 1.425 237 C CA -0.336 58.736 59.018 0.089 0.000 1.751 237 C CB -0.897 26.861 27.740 0.029 0.000 1.775 237 C HN 0.655 nan 8.230 nan 0.000 0.557 238 M N -0.729 118.909 119.600 0.064 0.000 2.899 238 M HA -0.150 4.354 4.480 0.039 0.000 0.195 238 M C -0.254 176.075 176.300 0.047 0.000 0.603 238 M CA 1.455 56.789 55.300 0.058 0.000 0.712 238 M CB -2.692 29.946 32.600 0.062 0.000 2.569 238 M HN 0.714 nan 8.290 nan 0.000 0.406 239 K N 0.812 121.249 120.400 0.063 0.000 2.156 239 K HA 0.673 5.017 4.320 0.039 0.000 0.250 239 K C -2.061 174.598 176.600 0.098 0.000 0.955 239 K CA -1.629 54.684 56.287 0.044 0.000 0.855 239 K CB 1.725 34.211 32.500 -0.023 0.000 1.101 239 K HN -0.061 nan 8.250 nan 0.000 0.434 240 P HA -0.025 nan 4.420 nan 0.000 0.274 240 P C 0.464 177.810 177.300 0.077 0.000 1.256 240 P CA -0.411 62.686 63.100 -0.004 0.000 0.795 240 P CB 0.401 32.027 31.700 -0.124 0.000 1.038 241 F N 2.253 122.109 119.950 -0.156 0.000 2.043 241 F HA -0.193 4.345 4.527 0.019 0.000 0.297 241 F C 1.573 177.143 175.800 -0.384 0.000 1.118 241 F CA 2.048 59.929 58.000 -0.198 0.000 1.202 241 F CB -1.509 37.335 39.000 -0.261 0.000 0.965 241 F HN 0.569 nan 8.300 nan 0.000 0.482 242 A N -0.365 121.740 122.820 -1.191 0.000 2.783 242 A HA -0.005 4.339 4.320 0.039 0.000 0.292 242 A C 1.906 178.375 177.584 -1.858 0.000 1.495 242 A CA 1.342 52.083 52.037 -2.160 0.000 0.787 242 A CB -2.323 15.909 19.000 -1.280 0.000 1.017 242 A HN 2.290 nan 8.150 nan 0.000 0.516 243 G N -2.369 105.188 108.800 -2.071 0.000 2.168 243 G HA2 -0.322 3.661 3.960 0.039 0.000 0.263 243 G HA3 -0.322 3.661 3.960 0.039 0.000 0.263 243 G C 0.231 174.794 174.900 -0.561 0.000 0.977 243 G CA 1.072 45.466 45.100 -1.176 0.000 0.659 243 G HN 1.199 nan 8.290 nan 0.000 0.533 244 R N 0.795 121.019 120.500 -0.460 0.000 2.531 244 R HA 0.460 4.823 4.340 0.039 0.000 0.273 244 R C -2.247 174.140 176.300 0.145 0.000 1.070 244 R CA -1.668 54.384 56.100 -0.080 0.000 1.112 244 R CB 0.425 30.693 30.300 -0.053 0.000 1.049 244 R HN 0.080 nan 8.270 nan 0.000 0.508 245 P HA -0.014 nan 4.420 nan 0.000 0.264 245 P C -0.719 176.657 177.300 0.128 0.000 1.193 245 P CA 0.770 63.936 63.100 0.109 0.000 0.763 245 P CB 0.613 32.346 31.700 0.055 0.000 0.810 246 M N 2.577 122.242 119.600 0.109 0.000 2.631 246 M HA 0.570 5.074 4.480 0.039 0.000 0.288 246 M C -0.662 175.787 176.300 0.248 0.000 1.260 246 M CA -0.876 54.497 55.300 0.122 0.000 0.842 246 M CB 2.963 35.597 32.600 0.056 0.000 1.743 246 M HN 0.230 nan 8.290 nan 0.000 0.461 247 I N 0.769 121.455 120.570 0.195 0.000 2.722 247 I HA 0.363 4.557 4.170 0.039 0.000 0.295 247 I C -1.220 174.827 176.117 -0.117 0.000 1.161 247 I CA -0.316 60.985 61.300 0.001 0.000 1.032 247 I CB 2.307 40.075 38.000 -0.386 0.000 1.244 247 I HN 0.770 nan 8.210 nan 0.000 0.421 248 E N 6.725 126.665 120.200 -0.433 0.000 2.200 248 E HA 0.182 4.555 4.350 0.039 0.000 0.283 248 E C -0.907 175.663 176.600 -0.050 0.000 1.015 248 E CA -0.626 55.387 56.400 -0.645 0.000 0.819 248 E CB 1.346 30.325 29.700 -1.201 0.000 1.081 248 E HN 0.757 nan 8.360 nan 0.000 0.397 249 C N 5.566 124.886 119.300 0.033 0.000 2.633 249 C HA 0.020 4.504 4.460 0.039 0.000 0.415 249 C C 1.756 176.591 174.990 -0.260 0.000 1.393 249 C CA -0.088 58.867 59.018 -0.104 0.000 1.700 249 C CB -0.936 26.674 27.740 -0.215 0.000 2.541 249 C HN 0.925 nan 8.230 nan 0.000 0.603 250 N N 2.221 120.779 118.700 -0.237 0.000 2.453 250 N HA -0.076 4.688 4.740 0.039 0.000 0.183 250 N C 1.500 176.792 175.510 -0.364 0.000 1.041 250 N CA 1.306 54.231 53.050 -0.209 0.000 0.900 250 N CB 0.176 38.598 38.487 -0.109 0.000 0.961 250 N HN 0.829 nan 8.380 nan 0.000 0.443 251 E N -0.675 119.262 120.200 -0.438 0.000 2.201 251 E HA -0.008 4.366 4.350 0.039 0.000 0.193 251 E C 1.759 178.027 176.600 -0.554 0.000 0.957 251 E CA 0.631 56.783 56.400 -0.413 0.000 0.858 251 E CB 0.295 29.844 29.700 -0.252 0.000 0.816 251 E HN 0.541 nan 8.360 nan 0.000 0.475 252 C N -0.987 117.987 119.300 -0.544 0.000 3.183 252 C HA 0.309 4.793 4.460 0.039 0.000 0.285 252 C C 0.531 175.333 174.990 -0.314 0.000 1.313 252 C CA -0.402 58.407 59.018 -0.348 0.000 1.711 252 C CB -0.536 27.111 27.740 -0.155 0.000 2.135 252 C HN 0.427 nan 8.230 nan 0.000 0.651 253 H N 0.578 119.579 119.070 -0.114 0.000 2.899 253 H HA -0.138 4.440 4.556 0.037 0.000 0.282 253 H C -0.246 174.968 175.328 -0.190 0.000 1.198 253 H CA 1.420 57.367 56.048 -0.169 0.000 1.140 253 H CB -2.422 27.263 29.762 -0.128 0.000 1.317 253 H HN 0.590 nan 8.280 nan 0.000 0.375 254 T N 0.572 115.059 114.554 -0.111 0.000 2.845 254 T HA 0.215 4.588 4.350 0.039 0.000 0.288 254 T C 0.625 175.273 174.700 -0.087 0.000 0.980 254 T CA -0.519 61.556 62.100 -0.042 0.000 1.071 254 T CB 0.890 69.778 68.868 0.032 0.000 0.941 254 T HN 0.201 nan 8.240 nan 0.000 0.487 255 W N 3.661 124.942 121.300 -0.031 0.000 2.304 255 W HA 0.414 5.083 4.660 0.015 0.000 0.313 255 W C -0.166 176.249 176.519 -0.172 0.000 1.323 255 W CA -0.709 56.578 57.345 -0.097 0.000 1.223 255 W CB 0.406 29.762 29.460 -0.173 0.000 1.237 255 W HN 0.278 nan 8.180 nan 0.000 0.535 256 I N 3.408 124.024 120.570 0.077 0.000 2.569 256 I HA 0.176 4.370 4.170 0.039 0.000 0.296 256 I C 0.073 176.084 176.117 -0.177 0.000 1.028 256 I CA -1.679 59.547 61.300 -0.123 0.000 1.082 256 I CB 1.161 39.211 38.000 0.084 0.000 1.264 256 I HN 0.407 nan 8.210 nan 0.000 0.429 257 H N 3.924 122.922 119.070 -0.121 0.000 2.815 257 H HA 0.085 4.661 4.556 0.034 0.000 0.350 257 H C 0.920 176.188 175.328 -0.100 0.000 1.080 257 H CA -0.361 55.636 56.048 -0.085 0.000 1.433 257 H CB 1.101 30.798 29.762 -0.107 0.000 1.432 257 H HN 0.377 nan 8.280 nan 0.000 0.592 258 L N 2.061 123.305 121.223 0.035 0.000 2.043 258 L HA -0.287 4.077 4.340 0.039 0.000 0.212 258 L C 2.465 179.339 176.870 0.007 0.000 1.075 258 L CA 2.170 56.990 54.840 -0.035 0.000 0.752 258 L CB -0.844 41.202 42.059 -0.022 0.000 0.891 258 L HN 0.813 nan 8.230 nan 0.000 0.432 259 S N -2.246 113.474 115.700 0.032 0.000 2.368 259 S HA -0.233 4.261 4.470 0.039 0.000 0.225 259 S C 2.164 176.799 174.600 0.060 0.000 1.030 259 S CA 1.301 59.515 58.200 0.024 0.000 0.999 259 S CB -1.354 61.837 63.200 -0.015 0.000 0.844 259 S HN 0.485 nan 8.310 nan 0.000 0.459 260 C N 2.190 121.538 119.300 0.080 0.000 2.425 260 C HA 0.264 4.748 4.460 0.039 0.000 0.277 260 C C 3.169 178.326 174.990 0.278 0.000 1.280 260 C CA 0.497 59.604 59.018 0.148 0.000 1.744 260 C CB -1.790 25.941 27.740 -0.014 0.000 1.989 260 C HN 0.770 nan 8.230 nan 0.000 0.491 261 A N -0.394 122.548 122.820 0.203 0.000 2.238 261 A HA 0.080 4.424 4.320 0.039 0.000 0.208 261 A C 1.044 178.732 177.584 0.174 0.000 1.177 261 A CA 0.404 52.594 52.037 0.256 0.000 0.804 261 A CB -0.439 18.613 19.000 0.087 0.000 0.823 261 A HN 0.710 nan 8.150 nan 0.000 0.482 262 K N -1.122 119.347 120.400 0.116 0.000 3.125 262 K HA -0.156 4.187 4.320 0.039 0.000 0.268 262 K C -0.855 175.778 176.600 0.055 0.000 1.078 262 K CA 0.853 57.188 56.287 0.080 0.000 0.775 262 K CB -1.837 30.716 32.500 0.089 0.000 1.253 262 K HN 0.587 nan 8.250 nan 0.000 0.486 263 I N 1.067 121.651 120.570 0.023 0.000 2.433 263 I HA 0.275 4.469 4.170 0.039 0.000 0.292 263 I C 0.488 176.602 176.117 -0.006 0.000 1.001 263 I CA -0.897 60.401 61.300 -0.004 0.000 1.119 263 I CB 1.636 39.592 38.000 -0.073 0.000 1.289 263 I HN 0.052 nan 8.210 nan 0.000 0.438 264 R N 4.685 125.186 120.500 0.002 0.000 2.459 264 R HA 0.300 4.663 4.340 0.039 0.000 0.281 264 R C 0.844 177.143 176.300 -0.001 0.000 1.050 264 R CA -0.714 55.388 56.100 0.003 0.000 1.055 264 R CB 1.254 31.558 30.300 0.008 0.000 1.045 264 R HN 0.525 nan 8.270 nan 0.000 0.495 265 K N 0.745 121.146 120.400 0.001 0.000 2.113 265 K HA -0.162 4.182 4.320 0.039 0.000 0.208 265 K C 1.680 178.284 176.600 0.007 0.000 1.047 265 K CA 2.148 58.437 56.287 0.004 0.000 0.928 265 K CB 0.017 32.522 32.500 0.007 0.000 0.716 265 K HN 0.617 nan 8.250 nan 0.000 0.446 266 S N 0.057 115.761 115.700 0.008 0.000 2.562 266 S HA -0.024 4.469 4.470 0.039 0.000 0.221 266 S C 0.648 175.255 174.600 0.011 0.000 0.975 266 S CA 0.312 58.517 58.200 0.010 0.000 0.918 266 S CB 0.087 63.293 63.200 0.009 0.000 0.772 266 S HN 0.142 nan 8.310 nan 0.000 0.531 267 N N 0.997 119.703 118.700 0.010 0.000 2.687 267 N HA 0.258 5.022 4.740 0.039 0.000 0.275 267 N C -1.431 174.086 175.510 0.013 0.000 1.789 267 N CA -0.244 52.814 53.050 0.013 0.000 0.806 267 N CB 1.083 39.579 38.487 0.016 0.000 1.256 267 N HN 0.060 nan 8.380 nan 0.000 0.500 268 V N 2.813 122.733 119.914 0.010 0.000 2.555 268 V HA 0.357 4.501 4.120 0.039 0.000 0.286 268 V C -1.387 174.722 176.094 0.024 0.000 1.044 268 V CA -0.952 61.351 62.300 0.004 0.000 1.026 268 V CB 0.702 32.524 31.823 -0.001 0.000 0.981 268 V HN 0.414 nan 8.190 nan 0.000 0.480 269 P HA 0.157 nan 4.420 nan 0.000 0.272 269 P C 0.321 177.659 177.300 0.063 0.000 1.223 269 P CA -0.278 62.862 63.100 0.066 0.000 0.784 269 P CB 1.354 33.123 31.700 0.114 0.000 0.923 270 E N 0.943 121.174 120.200 0.052 0.000 2.208 270 E HA 0.005 4.379 4.350 0.039 0.000 0.193 270 E C -0.079 176.554 176.600 0.054 0.000 0.988 270 E CA 0.757 57.184 56.400 0.045 0.000 0.828 270 E CB 0.064 29.783 29.700 0.031 0.000 0.763 270 E HN 0.226 nan 8.360 nan 0.000 0.478 271 V N 1.354 121.307 119.914 0.065 0.000 2.588 271 V HA 0.355 4.498 4.120 0.039 0.000 0.304 271 V C -1.091 175.077 176.094 0.123 0.000 1.042 271 V CA -0.886 61.453 62.300 0.065 0.000 0.877 271 V CB 1.450 33.285 31.823 0.019 0.000 0.996 271 V HN 0.132 nan 8.190 nan 0.000 0.425 272 F N 5.727 125.652 119.950 -0.042 0.000 2.467 272 F HA 0.807 5.367 4.527 0.054 0.000 0.336 272 F C -0.728 175.037 175.800 -0.059 0.000 1.123 272 F CA -0.870 57.105 58.000 -0.040 0.000 0.964 272 F CB 1.728 40.703 39.000 -0.043 0.000 1.136 272 F HN 0.247 nan 8.300 nan 0.000 0.447 273 V N 6.285 125.688 119.914 -0.851 0.000 2.487 273 V HA 0.291 4.435 4.120 0.039 0.000 0.298 273 V C 0.048 175.502 176.094 -1.066 0.000 1.028 273 V CA -1.016 60.779 62.300 -0.841 0.000 0.860 273 V CB 1.167 32.760 31.823 -0.384 0.000 0.991 273 V HN 1.119 nan 8.190 nan 0.000 0.427 274 C N 3.376 122.113 119.300 -0.939 0.000 2.580 274 C HA 0.398 4.882 4.460 0.039 0.000 0.371 274 C C 1.891 176.759 174.990 -0.202 0.000 1.308 274 C CA -0.141 58.604 59.018 -0.455 0.000 2.428 274 C CB 0.786 28.495 27.740 -0.050 0.000 2.529 274 C HN 0.946 nan 8.230 nan 0.000 0.657 275 Q N 1.126 120.880 119.800 -0.076 0.000 2.124 275 Q HA -0.105 4.259 4.340 0.039 0.000 0.202 275 Q C 2.181 178.075 176.000 -0.177 0.000 0.977 275 Q CA 2.088 57.807 55.803 -0.140 0.000 0.850 275 Q CB -0.227 28.395 28.738 -0.194 0.000 0.901 275 Q HN 0.830 nan 8.270 nan 0.000 0.429 276 K N -0.784 119.498 120.400 -0.197 0.000 2.097 276 K HA -0.129 4.215 4.320 0.039 0.000 0.206 276 K C 2.239 178.769 176.600 -0.118 0.000 1.049 276 K CA 1.326 57.521 56.287 -0.153 0.000 0.933 276 K CB -0.337 32.097 32.500 -0.110 0.000 0.717 276 K HN 0.302 nan 8.250 nan 0.000 0.442 277 C N 0.685 119.906 119.300 -0.130 0.000 2.466 277 C HA 0.017 4.501 4.460 0.039 0.000 0.278 277 C C 2.577 177.492 174.990 -0.125 0.000 1.288 277 C CA 0.200 59.137 59.018 -0.134 0.000 1.722 277 C CB -0.640 26.992 27.740 -0.181 0.000 2.017 277 C HN 0.402 nan 8.230 nan 0.000 0.488 278 R N 1.111 121.530 120.500 -0.135 0.000 2.152 278 R HA -0.083 4.280 4.340 0.039 0.000 0.232 278 R C 0.889 177.138 176.300 -0.086 0.000 1.117 278 R CA 1.116 57.151 56.100 -0.109 0.000 0.981 278 R CB -0.735 29.502 30.300 -0.106 0.000 0.870 278 R HN 0.570 nan 8.270 nan 0.000 0.451 279 D N 0.734 121.080 120.400 -0.090 0.000 2.324 279 D HA 0.146 4.810 4.640 0.039 0.000 0.235 279 D C 0.933 177.195 176.300 -0.063 0.000 1.095 279 D CA 0.784 54.739 54.000 -0.075 0.000 0.871 279 D CB -0.092 40.657 40.800 -0.085 0.000 0.906 279 D HN 0.273 nan 8.370 nan 0.000 0.522 280 S N 0.000 115.661 115.700 -0.064 0.000 2.498 280 S HA 0.000 4.494 4.470 0.039 0.000 0.327 280 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 280 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517