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 1nh2_1_C DATA FIRST_RESID 228 DATA SEQUENCE DYLIXXXXXX XXXENLMLCL YDKVTRTKAR WKCSLKDGVV TINRNDYTFQ DATA SEQUENCE KAQVEAEWV 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 228 D HA 0.000 nan 4.640 nan 0.000 0.175 228 D C 0.000 175.982 176.300 -0.530 0.000 2.045 228 D CA 0.000 53.771 54.000 -0.381 0.000 0.868 228 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 229 Y N -0.364 119.949 120.300 0.021 0.000 2.481 229 Y HA 0.499 5.001 4.550 -0.080 0.000 0.258 229 Y C 0.598 176.517 175.900 0.031 0.000 1.103 229 Y CA -0.218 57.903 58.100 0.035 0.000 1.287 229 Y CB 0.665 39.146 38.460 0.036 0.000 1.108 229 Y HN -0.039 nan 8.280 nan 0.000 0.529 230 L N 0.345 121.648 121.223 0.135 0.000 2.333 230 L HA 0.497 4.790 4.340 -0.079 0.000 0.269 230 L C -0.273 176.623 176.870 0.044 0.000 1.010 230 L CA -0.911 53.982 54.840 0.087 0.000 0.818 230 L CB 2.178 44.287 42.059 0.083 0.000 1.306 230 L HN -0.076 nan 8.230 nan 0.000 0.430 242 N N 3.492 122.206 118.700 0.024 0.000 2.414 242 N HA 0.366 5.058 4.740 -0.079 0.000 0.256 242 N C -1.003 174.528 175.510 0.036 0.000 1.029 242 N CA -0.285 52.786 53.050 0.035 0.000 0.948 242 N CB 1.116 39.619 38.487 0.028 0.000 1.102 242 N HN 0.387 nan 8.380 nan 0.000 0.496 243 L N 2.622 123.875 121.223 0.050 0.000 2.409 243 L HA 0.547 4.840 4.340 -0.079 0.000 0.272 243 L C -0.895 176.022 176.870 0.078 0.000 0.980 243 L CA -0.519 54.352 54.840 0.051 0.000 0.826 243 L CB 1.962 44.045 42.059 0.040 0.000 1.268 243 L HN 0.478 nan 8.230 nan 0.000 0.407 244 M N 6.105 125.758 119.600 0.089 0.000 2.227 244 M HA 0.587 5.020 4.480 -0.079 0.000 0.335 244 M C -1.986 174.385 176.300 0.117 0.000 1.053 244 M CA -0.465 54.920 55.300 0.142 0.000 0.973 244 M CB 1.083 33.788 32.600 0.175 0.000 1.623 244 M HN 0.629 nan 8.290 nan 0.000 0.434 245 L N 6.571 127.851 121.223 0.095 0.000 2.349 245 L HA 0.747 5.040 4.340 -0.079 0.000 0.278 245 L C -0.664 176.221 176.870 0.025 0.000 0.996 245 L CA -0.634 54.238 54.840 0.053 0.000 0.825 245 L CB 1.504 43.574 42.059 0.019 0.000 1.243 245 L HN 1.073 nan 8.230 nan 0.000 0.412 246 C N 1.004 120.339 119.300 0.057 0.000 3.254 246 C HA 0.667 5.079 4.460 -0.079 0.000 0.374 246 C C -1.026 174.001 174.990 0.062 0.000 1.710 246 C CA -1.143 57.895 59.018 0.034 0.000 1.149 246 C CB 1.061 28.904 27.740 0.171 0.000 2.019 246 C HN 0.660 nan 8.230 nan 0.000 0.427 247 L N 1.091 122.351 121.223 0.062 0.000 2.333 247 L HA 0.706 4.998 4.340 -0.079 0.000 0.269 247 L C -0.930 176.002 176.870 0.104 0.000 1.010 247 L CA -0.590 54.260 54.840 0.016 0.000 0.818 247 L CB 1.646 43.674 42.059 -0.051 0.000 1.306 247 L HN 0.905 nan 8.230 nan 0.000 0.430 248 Y N -1.908 118.428 120.300 0.060 0.000 2.429 248 Y HA 0.501 5.092 4.550 0.068 0.000 0.342 248 Y C -0.212 175.719 175.900 0.053 0.000 1.004 248 Y CA -1.012 57.128 58.100 0.065 0.000 1.075 248 Y CB 1.197 39.695 38.460 0.063 0.000 1.214 248 Y HN 0.401 nan 8.280 nan 0.000 0.455 249 D N 1.204 121.727 120.400 0.205 0.000 2.394 249 D HA 0.109 4.701 4.640 -0.079 0.000 0.226 249 D C -0.368 176.062 176.300 0.217 0.000 0.990 249 D CA 0.897 54.972 54.000 0.126 0.000 0.902 249 D CB 0.543 41.395 40.800 0.087 0.000 1.038 249 D HN 0.625 nan 8.370 nan 0.000 0.499 250 K N -0.014 120.535 120.400 0.248 0.000 2.557 250 K HA 0.451 4.724 4.320 -0.079 0.000 0.261 250 K C -2.067 174.609 176.600 0.127 0.000 0.932 250 K CA -0.505 55.889 56.287 0.178 0.000 0.829 250 K CB 2.294 34.854 32.500 0.101 0.000 1.358 250 K HN -0.304 nan 8.250 nan 0.000 0.430 251 V N 2.920 122.872 119.914 0.064 0.000 2.525 251 V HA 0.504 4.577 4.120 -0.079 0.000 0.299 251 V C -0.559 175.537 176.094 0.003 0.000 1.034 251 V CA -0.525 61.802 62.300 0.045 0.000 0.863 251 V CB 1.698 33.517 31.823 -0.007 0.000 0.999 251 V HN 0.987 nan 8.190 nan 0.000 0.423 252 T N 2.237 116.782 114.554 -0.016 0.000 2.901 252 T HA 0.853 5.156 4.350 -0.079 0.000 0.293 252 T C -0.762 173.766 174.700 -0.287 0.000 1.084 252 T CA -0.948 61.074 62.100 -0.130 0.000 1.008 252 T CB 2.732 71.551 68.868 -0.082 0.000 1.170 252 T HN 0.714 nan 8.240 nan 0.000 0.509 253 R N 0.360 120.601 120.500 -0.432 0.000 2.566 253 R HA 0.552 4.844 4.340 -0.079 0.000 0.271 253 R C -1.846 174.214 176.300 -0.401 0.000 1.071 253 R CA -0.495 55.211 56.100 -0.656 0.000 0.915 253 R CB 2.199 31.676 30.300 -1.371 0.000 1.228 253 R HN 0.850 nan 8.270 nan 0.000 0.449 254 T N 4.652 119.032 114.554 -0.289 0.000 2.890 254 T HA 0.334 4.636 4.350 -0.079 0.000 0.295 254 T C -0.422 174.198 174.700 -0.133 0.000 0.993 254 T CA -0.665 61.331 62.100 -0.173 0.000 0.979 254 T CB 1.423 70.228 68.868 -0.103 0.000 0.967 254 T HN 0.647 nan 8.240 nan 0.000 0.441 255 K N 1.875 122.208 120.400 -0.111 0.000 1.751 255 K HA -0.269 4.003 4.320 -0.079 0.000 0.134 255 K C 1.231 177.815 176.600 -0.027 0.000 1.167 255 K CA 1.611 57.871 56.287 -0.044 0.000 0.330 255 K CB -1.657 30.842 32.500 -0.002 0.000 0.663 255 K HN 0.718 nan 8.250 nan 0.000 0.817 256 A N 1.664 124.530 122.820 0.078 0.000 2.423 256 A HA 0.135 4.408 4.320 -0.079 0.000 0.246 256 A C 0.713 178.457 177.584 0.265 0.000 1.278 256 A CA 0.338 52.513 52.037 0.230 0.000 0.903 256 A CB -0.007 19.193 19.000 0.333 0.000 0.997 256 A HN 0.301 nan 8.150 nan 0.000 0.510 257 R N 0.157 120.713 120.500 0.094 0.000 2.196 257 R HA 0.347 4.640 4.340 -0.079 0.000 0.340 257 R C -1.584 174.749 176.300 0.054 0.000 1.043 257 R CA -0.427 55.744 56.100 0.118 0.000 0.883 257 R CB 0.316 30.647 30.300 0.051 0.000 1.078 257 R HN 0.419 nan 8.270 nan 0.000 0.462 258 W N 3.878 125.188 121.300 0.018 0.000 2.496 258 W HA 0.410 4.976 4.660 -0.157 0.000 0.327 258 W C -0.141 176.374 176.519 -0.008 0.000 1.086 258 W CA -0.449 56.892 57.345 -0.008 0.000 1.222 258 W CB 1.345 30.797 29.460 -0.012 0.000 1.304 258 W HN 0.242 nan 8.180 nan 0.000 0.547 259 K N 2.657 123.175 120.400 0.196 0.000 2.482 259 K HA 0.653 4.925 4.320 -0.079 0.000 0.251 259 K C -1.512 175.160 176.600 0.121 0.000 0.936 259 K CA -0.682 55.676 56.287 0.119 0.000 0.791 259 K CB 1.706 34.239 32.500 0.054 0.000 1.213 259 K HN 0.340 nan 8.250 nan 0.000 0.428 260 C N 1.307 120.667 119.300 0.100 0.000 2.482 260 C HA 0.471 4.884 4.460 -0.079 0.000 0.317 260 C C -0.048 174.989 174.990 0.077 0.000 1.197 260 C CA -0.984 58.092 59.018 0.095 0.000 1.432 260 C CB 1.352 29.146 27.740 0.090 0.000 2.062 260 C HN 0.705 nan 8.230 nan 0.000 0.471 261 S N 3.055 118.812 115.700 0.096 0.000 2.420 261 S HA 0.673 5.096 4.470 -0.079 0.000 0.313 261 S C -0.334 174.346 174.600 0.133 0.000 1.079 261 S CA -0.361 57.893 58.200 0.089 0.000 1.104 261 S CB 0.205 63.453 63.200 0.081 0.000 0.969 261 S HN 0.526 nan 8.310 nan 0.000 0.471 262 L N 3.429 124.729 121.223 0.129 0.000 2.303 262 L HA 0.745 5.038 4.340 -0.079 0.000 0.266 262 L C -0.058 176.959 176.870 0.246 0.000 1.011 262 L CA -1.016 53.945 54.840 0.202 0.000 0.818 262 L CB 1.579 43.774 42.059 0.226 0.000 1.326 262 L HN 0.538 nan 8.230 nan 0.000 0.435 263 K N -1.373 119.194 120.400 0.278 0.000 2.548 263 K HA 0.389 4.662 4.320 -0.079 0.000 0.282 263 K C -1.571 175.090 176.600 0.103 0.000 1.006 263 K CA -0.926 55.506 56.287 0.242 0.000 0.892 263 K CB 1.598 34.169 32.500 0.118 0.000 1.499 263 K HN 0.413 nan 8.250 nan 0.000 0.433 264 D N -0.068 120.323 120.400 -0.015 0.000 2.890 264 D HA -0.119 4.474 4.640 -0.079 0.000 0.226 264 D C -0.235 175.835 176.300 -0.384 0.000 1.207 264 D CA 1.951 55.847 54.000 -0.174 0.000 0.764 264 D CB -1.068 39.679 40.800 -0.088 0.000 0.948 264 D HN 0.869 nan 8.370 nan 0.000 0.404 265 G N -1.700 106.514 108.800 -0.977 0.000 2.730 265 G HA2 0.731 4.644 3.960 -0.079 0.000 0.289 265 G HA3 0.731 4.644 3.960 -0.079 0.000 0.289 265 G C -1.177 173.158 174.900 -0.940 0.000 1.341 265 G CA -0.553 43.913 45.100 -1.057 0.000 0.932 265 G HN 0.443 nan 8.290 nan 0.000 0.481 266 V N -0.706 118.967 119.914 -0.402 0.000 2.841 266 V HA 0.817 4.890 4.120 -0.079 0.000 0.310 266 V C -1.273 174.870 176.094 0.082 0.000 1.090 266 V CA -0.698 61.531 62.300 -0.117 0.000 0.930 266 V CB 1.773 33.552 31.823 -0.074 0.000 1.014 266 V HN 1.141 nan 8.190 nan 0.000 0.425 267 V N 5.110 125.146 119.914 0.203 0.000 2.888 267 V HA 0.741 4.814 4.120 -0.079 0.000 0.309 267 V C -0.477 175.753 176.094 0.226 0.000 1.114 267 V CA 0.022 62.457 62.300 0.226 0.000 0.940 267 V CB 2.781 34.780 31.823 0.292 0.000 1.021 267 V HN 1.022 nan 8.190 nan 0.000 0.426 268 T N 7.679 122.329 114.554 0.159 0.000 2.770 268 T HA 0.694 4.997 4.350 -0.079 0.000 0.283 268 T C -0.575 174.209 174.700 0.140 0.000 0.988 268 T CA -0.013 62.173 62.100 0.145 0.000 0.957 268 T CB 0.692 69.608 68.868 0.080 0.000 0.930 268 T HN 0.528 nan 8.240 nan 0.000 0.443 269 I N 3.505 124.185 120.570 0.184 0.000 2.512 269 I HA 0.309 4.431 4.170 -0.079 0.000 0.287 269 I C -0.337 175.856 176.117 0.127 0.000 1.069 269 I CA -0.914 60.461 61.300 0.125 0.000 1.056 269 I CB 1.726 39.774 38.000 0.080 0.000 1.229 269 I HN 0.528 nan 8.210 nan 0.000 0.429 270 N N 6.047 124.792 118.700 0.074 0.000 2.727 270 N HA -0.233 4.460 4.740 -0.079 0.000 0.249 270 N C 0.305 175.854 175.510 0.065 0.000 1.048 270 N CA 0.978 54.065 53.050 0.061 0.000 0.714 270 N CB -0.788 37.735 38.487 0.060 0.000 0.959 270 N HN 0.750 nan 8.380 nan 0.000 0.544 271 R N -3.590 116.946 120.500 0.059 0.000 3.963 271 R HA -0.195 4.097 4.340 -0.079 0.000 0.394 271 R C -0.479 175.842 176.300 0.036 0.000 1.131 271 R CA 1.183 57.308 56.100 0.042 0.000 1.059 271 R CB -1.324 28.993 30.300 0.027 0.000 1.614 271 R HN 0.389 nan 8.270 nan 0.000 0.546 272 N N 0.882 119.624 118.700 0.069 0.000 2.319 272 N HA 0.268 4.961 4.740 -0.079 0.000 0.305 272 N C -1.076 174.425 175.510 -0.015 0.000 1.103 272 N CA -0.585 52.465 53.050 0.000 0.000 0.815 272 N CB 1.605 40.103 38.487 0.018 0.000 1.288 272 N HN -0.018 nan 8.380 nan 0.000 0.493 273 D N 0.823 121.103 120.400 -0.200 0.000 2.185 273 D HA 0.420 5.012 4.640 -0.079 0.000 0.247 273 D C -0.740 175.313 176.300 -0.411 0.000 1.027 273 D CA 0.134 54.051 54.000 -0.138 0.000 0.861 273 D CB 1.121 41.876 40.800 -0.075 0.000 1.202 273 D HN 0.319 nan 8.370 nan 0.000 0.453 274 Y N -0.411 119.929 120.300 0.068 0.000 2.457 274 Y HA 0.396 4.899 4.550 -0.079 0.000 0.343 274 Y C 0.505 176.473 175.900 0.113 0.000 0.994 274 Y CA -0.929 57.230 58.100 0.098 0.000 1.031 274 Y CB 2.065 40.603 38.460 0.131 0.000 1.246 274 Y HN 0.156 nan 8.280 nan 0.000 0.449 275 T N 0.333 115.014 114.554 0.211 0.000 2.918 275 T HA 0.865 5.168 4.350 -0.079 0.000 0.286 275 T C -0.995 173.822 174.700 0.194 0.000 1.026 275 T CA -0.735 61.410 62.100 0.075 0.000 1.031 275 T CB 1.464 70.329 68.868 -0.006 0.000 1.046 275 T HN 0.497 nan 8.240 nan 0.000 0.479 276 F N -0.188 119.800 119.950 0.063 0.000 2.641 276 F HA 0.668 5.142 4.527 -0.087 0.000 0.308 276 F C 0.632 176.453 175.800 0.036 0.000 1.105 276 F CA -1.401 56.630 58.000 0.053 0.000 0.964 276 F CB 1.805 40.836 39.000 0.052 0.000 1.294 276 F HN 0.572 nan 8.300 nan 0.000 0.442 277 Q N 1.701 121.675 119.800 0.289 0.000 2.123 277 Q HA 0.304 4.597 4.340 -0.079 0.000 0.196 277 Q C -0.612 175.559 176.000 0.283 0.000 0.958 277 Q CA 1.770 57.682 55.803 0.182 0.000 0.841 277 Q CB 0.307 29.116 28.738 0.117 0.000 0.915 277 Q HN 0.723 nan 8.270 nan 0.000 0.455 278 K N -1.040 119.560 120.400 0.334 0.000 2.477 278 K HA 0.809 5.081 4.320 -0.079 0.000 0.255 278 K C -1.790 174.830 176.600 0.034 0.000 0.952 278 K CA -0.548 55.874 56.287 0.226 0.000 0.826 278 K CB 2.351 34.911 32.500 0.099 0.000 1.331 278 K HN 0.072 nan 8.250 nan 0.000 0.437 279 A N 1.548 124.318 122.820 -0.083 0.000 2.488 279 A HA 0.509 4.782 4.320 -0.079 0.000 0.298 279 A C -1.873 175.633 177.584 -0.130 0.000 1.044 279 A CA -0.531 51.311 52.037 -0.324 0.000 0.693 279 A CB 1.902 20.409 19.000 -0.821 0.000 1.272 279 A HN 0.525 nan 8.150 nan 0.000 0.402 280 Q N 1.303 121.033 119.800 -0.117 0.000 2.331 280 Q HA 0.645 4.938 4.340 -0.079 0.000 0.267 280 Q C -1.718 174.251 176.000 -0.052 0.000 1.006 280 Q CA -0.354 55.420 55.803 -0.049 0.000 0.818 280 Q CB 1.826 30.547 28.738 -0.029 0.000 1.276 280 Q HN 0.649 nan 8.270 nan 0.000 0.450 281 V N 3.953 123.858 119.914 -0.015 0.000 2.459 281 V HA 0.520 4.593 4.120 -0.079 0.000 0.295 281 V C -0.590 175.523 176.094 0.032 0.000 1.029 281 V CA -0.686 61.611 62.300 -0.005 0.000 0.874 281 V CB 1.695 33.522 31.823 0.006 0.000 0.985 281 V HN 0.870 nan 8.190 nan 0.000 0.438 282 E N 3.003 123.221 120.200 0.029 0.000 2.279 282 E HA 0.713 5.016 4.350 -0.079 0.000 0.252 282 E C -0.980 175.659 176.600 0.065 0.000 0.894 282 E CA -0.408 56.026 56.400 0.056 0.000 0.785 282 E CB 1.576 31.297 29.700 0.034 0.000 1.237 282 E HN 0.891 nan 8.360 nan 0.000 0.418 283 A N 4.280 127.168 122.820 0.114 0.000 2.449 283 A HA 0.517 4.790 4.320 -0.079 0.000 0.302 283 A C -0.945 176.754 177.584 0.191 0.000 1.048 283 A CA -0.810 51.293 52.037 0.109 0.000 0.708 283 A CB 1.575 20.610 19.000 0.059 0.000 1.274 283 A HN 0.533 nan 8.150 nan 0.000 0.410 284 E N 1.034 121.327 120.200 0.155 0.000 2.174 284 E HA 0.143 4.445 4.350 -0.079 0.000 0.282 284 E C -1.448 175.293 176.600 0.236 0.000 0.992 284 E CA -0.078 56.445 56.400 0.206 0.000 0.803 284 E CB 1.539 31.311 29.700 0.121 0.000 1.090 284 E HN 0.642 nan 8.360 nan 0.000 0.396 285 W N 5.641 127.025 121.300 0.140 0.000 2.085 285 W HA 0.289 4.913 4.660 -0.061 0.000 0.392 285 W C -1.052 175.509 176.519 0.071 0.000 0.862 285 W CA -0.136 57.258 57.345 0.082 0.000 1.542 285 W CB -0.043 29.518 29.460 0.169 0.000 1.672 285 W HN 0.169 nan 8.180 nan 0.000 0.309 286 V N 0.000 119.842 119.914 -0.120 0.000 0.000 286 V HA 0.000 4.072 4.120 -0.079 0.000 0.000 286 V CA 0.000 62.203 62.300 -0.161 0.000 0.000 286 V CB 0.000 31.809 31.823 -0.023 0.000 0.000 286 V HN 0.000 nan 8.190 nan 0.000 0.000