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 1ytf_1_C DATA FIRST_RESID 241 DATA SEQUENCE ENLMLCLYDK VTRTKARWKC SLKDGVVTIN RNDYTFQKAQ VEAEWV 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 241 E HA 0.000 nan 4.350 nan 0.000 0.291 241 E C 0.000 176.618 176.600 0.030 0.000 1.382 241 E CA 0.000 56.415 56.400 0.026 0.000 0.976 241 E CB 0.000 29.711 29.700 0.018 0.000 0.812 242 N N 0.238 118.964 118.700 0.042 0.000 2.699 242 N HA -0.187 4.518 4.740 -0.058 0.000 0.257 242 N C -1.130 174.408 175.510 0.046 0.000 1.077 242 N CA 0.813 53.891 53.050 0.047 0.000 0.702 242 N CB -1.227 37.280 38.487 0.033 0.000 0.886 242 N HN 0.578 nan 8.380 nan 0.000 0.549 243 L N 0.094 121.351 121.223 0.056 0.000 2.385 243 L HA 0.686 4.991 4.340 -0.058 0.000 0.273 243 L C -0.391 176.528 176.870 0.081 0.000 0.990 243 L CA -0.504 54.370 54.840 0.056 0.000 0.821 243 L CB 1.864 43.948 42.059 0.042 0.000 1.279 243 L HN 0.309 nan 8.230 nan 0.000 0.412 244 M N 6.119 125.774 119.600 0.092 0.000 2.167 244 M HA 0.540 4.985 4.480 -0.058 0.000 0.333 244 M C -1.940 174.427 176.300 0.111 0.000 1.030 244 M CA -0.512 54.871 55.300 0.138 0.000 0.963 244 M CB 1.069 33.777 32.600 0.180 0.000 1.589 244 M HN 0.599 nan 8.290 nan 0.000 0.431 245 L N 6.269 127.543 121.223 0.085 0.000 2.313 245 L HA 0.763 5.068 4.340 -0.058 0.000 0.283 245 L C -0.551 176.331 176.870 0.021 0.000 1.013 245 L CA -0.627 54.242 54.840 0.047 0.000 0.816 245 L CB 1.434 43.503 42.059 0.016 0.000 1.236 245 L HN 1.038 nan 8.230 nan 0.000 0.419 246 C N 1.058 120.385 119.300 0.045 0.000 3.263 246 C HA 0.650 5.075 4.460 -0.058 0.000 0.369 246 C C -1.093 173.925 174.990 0.046 0.000 1.634 246 C CA -1.172 57.859 59.018 0.022 0.000 1.143 246 C CB 1.022 28.835 27.740 0.122 0.000 1.910 246 C HN 0.666 nan 8.230 nan 0.000 0.425 247 L N 1.159 122.407 121.223 0.042 0.000 2.333 247 L HA 0.696 5.001 4.340 -0.058 0.000 0.269 247 L C -0.981 175.934 176.870 0.075 0.000 1.010 247 L CA -0.586 54.248 54.840 -0.010 0.000 0.818 247 L CB 1.737 43.756 42.059 -0.067 0.000 1.306 247 L HN 0.890 nan 8.230 nan 0.000 0.430 248 Y N -1.662 118.671 120.300 0.054 0.000 2.377 248 Y HA 0.490 5.082 4.550 0.069 0.000 0.339 248 Y C -0.080 175.850 175.900 0.050 0.000 1.011 248 Y CA -1.020 57.116 58.100 0.060 0.000 1.093 248 Y CB 1.082 39.577 38.460 0.058 0.000 1.201 248 Y HN 0.413 nan 8.280 nan 0.000 0.455 249 D N 1.214 121.744 120.400 0.216 0.000 2.338 249 D HA 0.095 4.700 4.640 -0.058 0.000 0.224 249 D C -0.292 176.132 176.300 0.208 0.000 0.967 249 D CA 1.018 55.102 54.000 0.140 0.000 0.896 249 D CB 0.506 41.364 40.800 0.096 0.000 1.028 249 D HN 0.596 nan 8.370 nan 0.000 0.493 250 K N -0.051 120.480 120.400 0.218 0.000 2.557 250 K HA 0.438 4.723 4.320 -0.058 0.000 0.261 250 K C -2.017 174.653 176.600 0.116 0.000 0.932 250 K CA -0.499 55.883 56.287 0.158 0.000 0.829 250 K CB 2.425 34.981 32.500 0.094 0.000 1.358 250 K HN -0.276 nan 8.250 nan 0.000 0.430 251 V N 2.545 122.497 119.914 0.062 0.000 2.577 251 V HA 0.499 4.584 4.120 -0.058 0.000 0.303 251 V C -0.371 175.740 176.094 0.028 0.000 1.042 251 V CA -0.541 61.789 62.300 0.052 0.000 0.872 251 V CB 1.789 33.612 31.823 -0.000 0.000 0.998 251 V HN 1.015 nan 8.190 nan 0.000 0.423 252 T N 2.197 116.762 114.554 0.019 0.000 2.887 252 T HA 0.855 5.170 4.350 -0.058 0.000 0.292 252 T C -0.812 173.744 174.700 -0.241 0.000 1.087 252 T CA -0.934 61.110 62.100 -0.094 0.000 1.009 252 T CB 2.771 71.598 68.868 -0.069 0.000 1.203 252 T HN 0.740 nan 8.240 nan 0.000 0.518 253 R N -0.064 120.193 120.500 -0.406 0.000 2.594 253 R HA 0.565 4.870 4.340 -0.058 0.000 0.265 253 R C -1.968 174.079 176.300 -0.421 0.000 1.070 253 R CA -0.536 55.160 56.100 -0.674 0.000 0.909 253 R CB 2.253 31.704 30.300 -1.415 0.000 1.243 253 R HN 0.874 nan 8.270 nan 0.000 0.455 254 T N 4.369 118.723 114.554 -0.333 0.000 3.050 254 T HA 0.326 4.641 4.350 -0.058 0.000 0.310 254 T C -0.674 173.930 174.700 -0.160 0.000 0.978 254 T CA -0.661 61.320 62.100 -0.198 0.000 1.013 254 T CB 1.254 70.049 68.868 -0.121 0.000 1.000 254 T HN 0.655 nan 8.240 nan 0.000 0.447 255 K N 1.609 121.926 120.400 -0.138 0.000 1.941 255 K HA -0.227 4.058 4.320 -0.058 0.000 0.187 255 K C 0.991 177.557 176.600 -0.056 0.000 1.490 255 K CA 1.338 57.586 56.287 -0.065 0.000 0.446 255 K CB -1.587 30.902 32.500 -0.019 0.000 0.688 255 K HN 0.733 nan 8.250 nan 0.000 0.803 256 A N 1.843 124.699 122.820 0.060 0.000 2.462 256 A HA 0.168 4.453 4.320 -0.058 0.000 0.261 256 A C 0.547 178.278 177.584 0.245 0.000 1.323 256 A CA 0.395 52.562 52.037 0.217 0.000 0.913 256 A CB -0.168 19.024 19.000 0.321 0.000 1.028 256 A HN 0.295 nan 8.150 nan 0.000 0.511 257 R N -0.056 120.482 120.500 0.063 0.000 2.310 257 R HA 0.448 4.753 4.340 -0.058 0.000 0.324 257 R C -1.789 174.529 176.300 0.030 0.000 0.955 257 R CA -0.469 55.697 56.100 0.110 0.000 0.830 257 R CB 0.627 30.955 30.300 0.046 0.000 1.154 257 R HN 0.392 nan 8.270 nan 0.000 0.458 258 W N 3.682 124.994 121.300 0.020 0.000 2.551 258 W HA 0.473 5.051 4.660 -0.137 0.000 0.330 258 W C -0.272 176.244 176.519 -0.005 0.000 1.063 258 W CA -0.552 56.790 57.345 -0.006 0.000 1.222 258 W CB 1.563 31.016 29.460 -0.011 0.000 1.349 258 W HN 0.265 nan 8.180 nan 0.000 0.536 259 K N 2.254 122.781 120.400 0.212 0.000 2.468 259 K HA 0.732 5.017 4.320 -0.058 0.000 0.252 259 K C -1.524 175.148 176.600 0.120 0.000 0.932 259 K CA -0.674 55.687 56.287 0.124 0.000 0.794 259 K CB 1.923 34.460 32.500 0.061 0.000 1.241 259 K HN 0.387 nan 8.250 nan 0.000 0.428 260 C N 1.117 120.472 119.300 0.093 0.000 2.535 260 C HA 0.423 4.848 4.460 -0.058 0.000 0.319 260 C C -0.232 174.805 174.990 0.077 0.000 1.171 260 C CA -1.050 58.022 59.018 0.089 0.000 1.394 260 C CB 1.478 29.268 27.740 0.084 0.000 1.990 260 C HN 0.716 nan 8.230 nan 0.000 0.466 261 S N 3.036 118.794 115.700 0.097 0.000 2.434 261 S HA 0.539 4.974 4.470 -0.058 0.000 0.318 261 S C -0.200 174.482 174.600 0.136 0.000 1.062 261 S CA -0.352 57.904 58.200 0.094 0.000 1.116 261 S CB -0.013 63.237 63.200 0.084 0.000 0.977 261 S HN 0.516 nan 8.310 nan 0.000 0.480 262 L N 2.997 124.303 121.223 0.139 0.000 2.375 262 L HA 0.662 4.967 4.340 -0.058 0.000 0.268 262 L C 0.368 177.390 176.870 0.253 0.000 1.058 262 L CA -0.838 54.131 54.840 0.215 0.000 0.803 262 L CB 0.714 42.924 42.059 0.252 0.000 1.212 262 L HN 0.295 nan 8.230 nan 0.000 0.451 263 K N -0.006 120.546 120.400 0.253 0.000 2.495 263 K HA 0.252 4.537 4.320 -0.058 0.000 0.268 263 K C -1.467 175.174 176.600 0.069 0.000 1.008 263 K CA -1.005 55.396 56.287 0.191 0.000 0.882 263 K CB 1.544 34.097 32.500 0.089 0.000 1.443 263 K HN 0.539 nan 8.250 nan 0.000 0.447 264 D N 0.904 121.286 120.400 -0.030 0.000 3.061 264 D HA -0.159 4.446 4.640 -0.058 0.000 0.203 264 D C 0.136 176.216 176.300 -0.367 0.000 1.245 264 D CA 1.465 55.357 54.000 -0.180 0.000 0.812 264 D CB -0.782 39.960 40.800 -0.097 0.000 0.857 264 D HN 0.744 nan 8.370 nan 0.000 0.387 265 G N -1.449 106.817 108.800 -0.890 0.000 2.798 265 G HA2 0.711 4.636 3.960 -0.058 0.000 0.286 265 G HA3 0.711 4.636 3.960 -0.058 0.000 0.286 265 G C -1.258 173.137 174.900 -0.841 0.000 1.389 265 G CA -0.570 43.976 45.100 -0.924 0.000 0.894 265 G HN 0.470 nan 8.290 nan 0.000 0.488 266 V N -0.430 119.265 119.914 -0.365 0.000 2.808 266 V HA 0.745 4.830 4.120 -0.058 0.000 0.308 266 V C -1.085 175.060 176.094 0.085 0.000 1.099 266 V CA -0.484 61.755 62.300 -0.102 0.000 0.920 266 V CB 1.815 33.594 31.823 -0.073 0.000 1.014 266 V HN 0.861 nan 8.190 nan 0.000 0.425 267 V N 3.772 123.808 119.914 0.205 0.000 2.962 267 V HA 0.704 4.789 4.120 -0.058 0.000 0.313 267 V C -0.217 175.997 176.094 0.201 0.000 1.099 267 V CA -0.609 61.830 62.300 0.232 0.000 0.971 267 V CB 2.285 34.297 31.823 0.314 0.000 1.028 267 V HN 0.849 nan 8.190 nan 0.000 0.430 268 T N 4.219 118.864 114.554 0.152 0.000 2.864 268 T HA 0.667 4.982 4.350 -0.058 0.000 0.310 268 T C -0.532 174.250 174.700 0.137 0.000 1.040 268 T CA 0.008 62.182 62.100 0.123 0.000 0.977 268 T CB 0.419 69.326 68.868 0.066 0.000 0.976 268 T HN 0.478 nan 8.240 nan 0.000 0.459 269 I N 3.469 124.155 120.570 0.194 0.000 2.418 269 I HA 0.326 4.461 4.170 -0.058 0.000 0.287 269 I C -0.171 176.030 176.117 0.140 0.000 1.008 269 I CA -0.941 60.451 61.300 0.153 0.000 1.104 269 I CB 1.300 39.391 38.000 0.152 0.000 1.264 269 I HN 0.550 nan 8.210 nan 0.000 0.438 270 N N 6.887 125.638 118.700 0.084 0.000 2.688 270 N HA -0.224 4.481 4.740 -0.058 0.000 0.258 270 N C 0.415 175.962 175.510 0.063 0.000 1.016 270 N CA 0.739 53.828 53.050 0.065 0.000 0.747 270 N CB -0.653 37.873 38.487 0.064 0.000 0.895 270 N HN 0.740 nan 8.380 nan 0.000 0.543 271 R N -3.245 117.285 120.500 0.050 0.000 4.016 271 R HA -0.263 4.042 4.340 -0.058 0.000 0.385 271 R C -0.482 175.828 176.300 0.016 0.000 1.158 271 R CA 1.605 57.723 56.100 0.029 0.000 1.117 271 R CB -1.754 28.558 30.300 0.020 0.000 1.635 271 R HN 0.591 nan 8.270 nan 0.000 0.560 272 N N 0.426 119.149 118.700 0.038 0.000 2.370 272 N HA 0.280 4.985 4.740 -0.058 0.000 0.303 272 N C -1.339 174.105 175.510 -0.110 0.000 1.103 272 N CA -0.884 52.137 53.050 -0.049 0.000 0.848 272 N CB 1.370 39.849 38.487 -0.013 0.000 1.235 272 N HN -0.022 nan 8.380 nan 0.000 0.496 273 D N 1.108 121.329 120.400 -0.298 0.000 2.256 273 D HA 0.311 4.916 4.640 -0.058 0.000 0.246 273 D C -1.027 174.961 176.300 -0.520 0.000 1.042 273 D CA 0.026 53.881 54.000 -0.241 0.000 0.841 273 D CB 1.174 41.901 40.800 -0.123 0.000 1.223 273 D HN 0.361 nan 8.370 nan 0.000 0.470 274 Y N -0.236 120.107 120.300 0.072 0.000 2.499 274 Y HA 0.473 4.988 4.550 -0.058 0.000 0.347 274 Y C 0.583 176.553 175.900 0.117 0.000 0.987 274 Y CA -0.884 57.277 58.100 0.103 0.000 1.044 274 Y CB 2.248 40.789 38.460 0.134 0.000 1.245 274 Y HN 0.156 nan 8.280 nan 0.000 0.461 275 T N 0.340 115.032 114.554 0.230 0.000 2.861 275 T HA 0.814 5.129 4.350 -0.058 0.000 0.287 275 T C -1.068 173.744 174.700 0.186 0.000 1.003 275 T CA -0.720 61.431 62.100 0.086 0.000 0.977 275 T CB 0.949 69.818 68.868 0.001 0.000 0.996 275 T HN 0.491 nan 8.240 nan 0.000 0.448 276 F N 0.398 120.387 119.950 0.065 0.000 2.629 276 F HA 0.685 5.172 4.527 -0.067 0.000 0.316 276 F C 0.827 176.648 175.800 0.036 0.000 1.081 276 F CA -1.360 56.672 58.000 0.052 0.000 0.954 276 F CB 1.599 40.630 39.000 0.051 0.000 1.337 276 F HN 0.436 nan 8.300 nan 0.000 0.474 277 Q N 0.798 120.763 119.800 0.276 0.000 2.200 277 Q HA 0.261 4.566 4.340 -0.058 0.000 0.197 277 Q C -0.539 175.620 176.000 0.264 0.000 0.953 277 Q CA 1.301 57.202 55.803 0.164 0.000 0.851 277 Q CB 0.306 29.113 28.738 0.114 0.000 0.938 277 Q HN 0.816 nan 8.270 nan 0.000 0.488 278 K N -1.084 119.518 120.400 0.338 0.000 2.477 278 K HA 0.753 5.038 4.320 -0.058 0.000 0.255 278 K C -1.482 175.174 176.600 0.093 0.000 0.952 278 K CA -0.621 55.816 56.287 0.249 0.000 0.826 278 K CB 2.382 34.952 32.500 0.115 0.000 1.331 278 K HN -0.005 nan 8.250 nan 0.000 0.437 279 A N 1.491 124.295 122.820 -0.027 0.000 2.517 279 A HA 0.493 4.778 4.320 -0.058 0.000 0.297 279 A C -1.841 175.680 177.584 -0.105 0.000 1.050 279 A CA -0.533 51.343 52.037 -0.269 0.000 0.694 279 A CB 1.999 20.554 19.000 -0.742 0.000 1.277 279 A HN 0.528 nan 8.150 nan 0.000 0.400 280 Q N 0.916 120.653 119.800 -0.105 0.000 2.333 280 Q HA 0.650 4.955 4.340 -0.058 0.000 0.267 280 Q C -1.632 174.340 176.000 -0.046 0.000 1.012 280 Q CA -0.356 55.422 55.803 -0.042 0.000 0.824 280 Q CB 1.901 30.624 28.738 -0.025 0.000 1.290 280 Q HN 0.676 nan 8.270 nan 0.000 0.449 281 V N 4.074 123.983 119.914 -0.008 0.000 2.384 281 V HA 0.472 4.557 4.120 -0.058 0.000 0.287 281 V C -0.623 175.493 176.094 0.037 0.000 1.020 281 V CA -0.660 61.641 62.300 0.002 0.000 0.850 281 V CB 1.676 33.506 31.823 0.011 0.000 0.987 281 V HN 0.809 nan 8.190 nan 0.000 0.436 282 E N 3.458 123.678 120.200 0.033 0.000 2.207 282 E HA 0.703 5.018 4.350 -0.058 0.000 0.250 282 E C -0.534 176.108 176.600 0.069 0.000 0.890 282 E CA -0.293 56.142 56.400 0.058 0.000 0.749 282 E CB 1.921 31.642 29.700 0.035 0.000 1.193 282 E HN 0.841 nan 8.360 nan 0.000 0.423 283 A N 3.260 126.152 122.820 0.120 0.000 2.386 283 A HA 0.540 4.825 4.320 -0.058 0.000 0.311 283 A C -0.837 176.871 177.584 0.208 0.000 1.068 283 A CA -0.738 51.371 52.037 0.120 0.000 0.743 283 A CB 1.532 20.574 19.000 0.070 0.000 1.258 283 A HN 0.536 nan 8.150 nan 0.000 0.429 284 E N 1.395 121.697 120.200 0.170 0.000 2.113 284 E HA 0.445 4.760 4.350 -0.058 0.000 0.273 284 E C -1.031 175.723 176.600 0.256 0.000 0.924 284 E CA -0.269 56.263 56.400 0.219 0.000 0.764 284 E CB 0.649 30.425 29.700 0.127 0.000 1.104 284 E HN 0.608 nan 8.360 nan 0.000 0.406 285 W N 4.480 125.883 121.300 0.172 0.000 2.213 285 W HA 0.465 5.100 4.660 -0.040 0.000 0.356 285 W C -0.668 175.909 176.519 0.096 0.000 1.273 285 W CA -0.482 56.935 57.345 0.120 0.000 1.391 285 W CB 0.725 30.327 29.460 0.237 0.000 1.187 285 W HN 0.335 nan 8.180 nan 0.000 0.649 286 V N 0.000 119.749 119.914 -0.275 0.000 2.409 286 V HA 0.000 4.085 4.120 -0.058 0.000 0.244 286 V CA 0.000 62.175 62.300 -0.207 0.000 1.235 286 V CB 0.000 31.603 31.823 -0.367 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556