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 3h7x_1_D DATA FIRST_RESID 304 DATA SEQUENCE TLKTANSYTD VTVSNSTKKA IRESNQYTDH KFHQLDNRLD KLDTRVDKGL DATA SEQUENCE ASSA 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 304 T HA 0.000 nan 4.350 nan 0.000 0.228 304 T C 0.000 174.705 174.700 0.008 0.000 1.109 304 T CA 0.000 62.102 62.100 0.003 0.000 1.349 304 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 305 L N 1.002 122.231 121.223 0.010 0.000 2.079 305 L HA 0.022 4.362 4.340 0.000 0.000 0.210 305 L C 2.749 179.631 176.870 0.021 0.000 1.081 305 L CA 1.495 56.344 54.840 0.015 0.000 0.752 305 L CB -0.194 41.872 42.059 0.012 0.000 0.896 305 L HN 0.357 nan 8.230 nan 0.000 0.433 306 K N -0.679 119.732 120.400 0.018 0.000 2.089 306 K HA -0.209 4.112 4.320 0.000 0.000 0.210 306 K C 2.083 178.701 176.600 0.030 0.000 1.048 306 K CA 2.078 58.378 56.287 0.021 0.000 0.926 306 K CB -0.364 32.145 32.500 0.015 0.000 0.714 306 K HN 0.343 nan 8.250 nan 0.000 0.448 307 T N 0.589 115.160 114.554 0.027 0.000 2.857 307 T HA -0.073 4.277 4.350 0.000 0.000 0.266 307 T C 1.874 176.612 174.700 0.064 0.000 1.048 307 T CA 1.199 63.321 62.100 0.036 0.000 1.139 307 T CB -0.105 68.771 68.868 0.013 0.000 0.874 307 T HN 0.330 nan 8.240 nan 0.000 0.455 308 A N 2.340 125.192 122.820 0.053 0.000 1.873 308 A HA -0.119 4.201 4.320 0.000 0.000 0.215 308 A C 2.240 179.894 177.584 0.117 0.000 1.186 308 A CA 1.434 53.522 52.037 0.085 0.000 0.616 308 A CB -0.664 18.366 19.000 0.050 0.000 0.823 308 A HN 0.356 nan 8.150 nan 0.000 0.442 309 N N 0.185 118.928 118.700 0.070 0.000 2.104 309 N HA -0.145 4.595 4.740 0.000 0.000 0.190 309 N C 2.028 177.571 175.510 0.055 0.000 1.024 309 N CA 1.721 54.803 53.050 0.054 0.000 0.853 309 N CB -0.547 37.960 38.487 0.033 0.000 1.008 309 N HN 0.504 nan 8.380 nan 0.000 0.424 310 S N -0.529 115.210 115.700 0.064 0.000 2.402 310 S HA -0.144 4.326 4.470 0.000 0.000 0.229 310 S C 1.949 176.601 174.600 0.086 0.000 1.021 310 S CA 0.500 58.736 58.200 0.059 0.000 0.974 310 S CB -0.375 62.858 63.200 0.055 0.000 0.800 310 S HN 0.445 nan 8.310 nan 0.000 0.484 311 Y N 2.198 122.497 120.300 -0.002 0.000 2.200 311 Y HA -0.046 4.505 4.550 0.000 0.000 0.290 311 Y C 2.502 178.401 175.900 -0.002 0.000 1.137 311 Y CA 2.132 60.230 58.100 -0.002 0.000 1.163 311 Y CB -1.062 37.397 38.460 -0.002 0.000 0.988 311 Y HN 0.240 nan 8.280 nan 0.000 0.518 312 T N 0.568 115.118 114.554 -0.006 0.000 2.653 312 T HA -0.232 4.118 4.350 0.000 0.000 0.268 312 T C 1.354 175.978 174.700 -0.126 0.000 1.035 312 T CA 1.955 64.006 62.100 -0.082 0.000 1.154 312 T CB -0.419 68.457 68.868 0.013 0.000 0.862 312 T HN 0.413 nan 8.240 nan 0.000 0.441 313 D N 0.179 120.533 120.400 -0.076 0.000 2.144 313 D HA -0.024 4.617 4.640 0.000 0.000 0.200 313 D C 2.199 178.443 176.300 -0.094 0.000 0.978 313 D CA 0.503 54.464 54.000 -0.065 0.000 0.833 313 D CB -0.522 40.260 40.800 -0.030 0.000 0.961 313 D HN 0.186 nan 8.370 nan 0.000 0.470 314 V N 0.613 120.450 119.914 -0.128 0.000 2.379 314 V HA -0.182 3.938 4.120 0.000 0.000 0.245 314 V C 2.284 178.273 176.094 -0.175 0.000 1.044 314 V CA 1.825 64.050 62.300 -0.126 0.000 1.036 314 V CB -0.282 31.474 31.823 -0.112 0.000 0.664 314 V HN 0.238 nan 8.190 nan 0.000 0.453 315 T N -0.774 113.603 114.554 -0.295 0.000 2.851 315 T HA -0.098 4.253 4.350 0.000 0.000 0.262 315 T C 1.913 176.508 174.700 -0.174 0.000 1.043 315 T CA 1.404 63.319 62.100 -0.308 0.000 1.140 315 T CB -0.039 68.504 68.868 -0.542 0.000 0.872 315 T HN 0.250 nan 8.240 nan 0.000 0.446 316 V N 1.524 121.350 119.914 -0.147 0.000 2.295 316 V HA -0.189 3.932 4.120 0.000 0.000 0.246 316 V C 2.753 178.805 176.094 -0.070 0.000 1.049 316 V CA 2.000 64.246 62.300 -0.089 0.000 1.024 316 V CB -0.839 30.942 31.823 -0.069 0.000 0.648 316 V HN 0.502 nan 8.190 nan 0.000 0.447 317 S N 0.244 115.902 115.700 -0.070 0.000 2.374 317 S HA -0.270 4.200 4.470 0.000 0.000 0.227 317 S C 1.882 176.453 174.600 -0.048 0.000 1.037 317 S CA 2.296 60.465 58.200 -0.051 0.000 1.024 317 S CB -0.418 62.752 63.200 -0.050 0.000 0.861 317 S HN 0.658 nan 8.310 nan 0.000 0.456 318 N N 0.468 119.133 118.700 -0.059 0.000 2.333 318 N HA 0.047 4.787 4.740 0.000 0.000 0.178 318 N C 1.916 177.400 175.510 -0.043 0.000 1.018 318 N CA 1.150 54.171 53.050 -0.048 0.000 0.882 318 N CB -0.664 37.790 38.487 -0.055 0.000 0.984 318 N HN 0.477 nan 8.380 nan 0.000 0.434 319 S N -0.279 115.390 115.700 -0.052 0.000 2.368 319 S HA -0.116 4.354 4.470 0.000 0.000 0.225 319 S C 1.785 176.365 174.600 -0.034 0.000 1.030 319 S CA 1.811 59.985 58.200 -0.043 0.000 0.999 319 S CB -0.553 62.618 63.200 -0.049 0.000 0.844 319 S HN 0.310 nan 8.310 nan 0.000 0.459 320 T N 2.061 116.595 114.554 -0.033 0.000 2.674 320 T HA -0.072 4.278 4.350 0.000 0.000 0.265 320 T C 1.843 176.529 174.700 -0.022 0.000 1.039 320 T CA 1.574 63.658 62.100 -0.026 0.000 1.150 320 T CB -0.378 68.475 68.868 -0.024 0.000 0.864 320 T HN 0.460 nan 8.240 nan 0.000 0.427 321 K N 0.820 121.207 120.400 -0.022 0.000 2.127 321 K HA -0.190 4.130 4.320 0.000 0.000 0.208 321 K C 2.384 178.974 176.600 -0.017 0.000 1.047 321 K CA 1.455 57.731 56.287 -0.018 0.000 0.927 321 K CB -0.122 32.367 32.500 -0.018 0.000 0.716 321 K HN 0.324 nan 8.250 nan 0.000 0.450 322 K N 0.533 120.920 120.400 -0.021 0.000 2.062 322 K HA -0.067 4.253 4.320 0.000 0.000 0.205 322 K C 2.139 178.728 176.600 -0.019 0.000 1.051 322 K CA 1.073 57.349 56.287 -0.019 0.000 0.941 322 K CB -0.107 32.380 32.500 -0.022 0.000 0.719 322 K HN 0.082 nan 8.250 nan 0.000 0.440 323 A N 2.012 124.820 122.820 -0.021 0.000 1.873 323 A HA -0.193 4.127 4.320 0.000 0.000 0.218 323 A C 2.153 179.727 177.584 -0.017 0.000 1.193 323 A CA 1.966 53.990 52.037 -0.022 0.000 0.629 323 A CB -0.838 18.148 19.000 -0.023 0.000 0.826 323 A HN 0.399 nan 8.150 nan 0.000 0.447 324 I N -1.236 119.325 120.570 -0.014 0.000 2.208 324 I HA -0.305 3.865 4.170 0.000 0.000 0.245 324 I C 2.830 178.943 176.117 -0.006 0.000 1.097 324 I CA 1.712 63.006 61.300 -0.009 0.000 1.363 324 I CB -0.415 37.579 38.000 -0.009 0.000 1.051 324 I HN 0.316 nan 8.210 nan 0.000 0.413 325 R N 0.475 120.971 120.500 -0.007 0.000 2.081 325 R HA -0.159 4.181 4.340 0.000 0.000 0.235 325 R C 2.202 178.502 176.300 0.000 0.000 1.131 325 R CA 1.442 57.539 56.100 -0.005 0.000 0.960 325 R CB -0.105 30.191 30.300 -0.007 0.000 0.856 325 R HN 0.476 nan 8.270 nan 0.000 0.436 326 E N -0.524 119.674 120.200 -0.002 0.000 2.122 326 E HA -0.040 4.310 4.350 0.000 0.000 0.190 326 E C 2.048 178.662 176.600 0.024 0.000 0.977 326 E CA 0.711 57.114 56.400 0.004 0.000 0.820 326 E CB 0.131 29.823 29.700 -0.013 0.000 0.770 326 E HN 0.171 nan 8.360 nan 0.000 0.462 327 S N 1.576 117.282 115.700 0.011 0.000 2.359 327 S HA -0.164 4.306 4.470 0.000 0.000 0.224 327 S C 1.729 176.357 174.600 0.048 0.000 1.035 327 S CA 1.236 59.452 58.200 0.027 0.000 1.018 327 S CB -0.274 62.926 63.200 0.000 0.000 0.876 327 S HN 0.223 nan 8.310 nan 0.000 0.448 328 N N 1.313 120.022 118.700 0.014 0.000 2.043 328 N HA -0.130 4.610 4.740 0.000 0.000 0.193 328 N C 1.812 177.319 175.510 -0.005 0.000 1.037 328 N CA 1.107 54.152 53.050 -0.008 0.000 0.851 328 N CB -0.627 37.856 38.487 -0.007 0.000 1.027 328 N HN 0.503 nan 8.380 nan 0.000 0.422 329 Q N -0.784 119.027 119.800 0.019 0.000 2.135 329 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 329 Q C 1.864 177.900 176.000 0.061 0.000 0.981 329 Q CA 1.359 57.177 55.803 0.024 0.000 0.856 329 Q CB -0.155 28.595 28.738 0.020 0.000 0.902 329 Q HN 0.505 nan 8.270 nan 0.000 0.425 330 Y N 0.515 120.794 120.300 -0.035 0.000 2.200 330 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 330 Y C 2.256 178.124 175.900 -0.052 0.000 1.137 330 Y CA 2.014 60.110 58.100 -0.007 0.000 1.163 330 Y CB -0.485 37.965 38.460 -0.017 0.000 0.988 330 Y HN 0.053 nan 8.280 nan 0.000 0.518 331 T N 0.385 114.874 114.554 -0.110 0.000 2.652 331 T HA -0.208 4.142 4.350 0.000 0.000 0.267 331 T C 1.371 175.807 174.700 -0.440 0.000 1.039 331 T CA 1.792 63.630 62.100 -0.436 0.000 1.153 331 T CB -0.465 68.167 68.868 -0.393 0.000 0.863 331 T HN 0.350 nan 8.240 nan 0.000 0.428 332 D N -0.174 120.117 120.400 -0.181 0.000 2.123 332 D HA -0.116 4.524 4.640 0.000 0.000 0.196 332 D C 1.883 178.206 176.300 0.038 0.000 0.992 332 D CA 1.161 55.138 54.000 -0.038 0.000 0.833 332 D CB -0.481 40.330 40.800 0.019 0.000 0.954 332 D HN 0.478 nan 8.370 nan 0.000 0.455 333 H N 1.000 119.985 119.070 -0.141 0.000 2.319 333 H HA -0.030 4.526 4.556 0.000 0.000 0.299 333 H C 1.765 177.036 175.328 -0.095 0.000 1.092 333 H CA 1.711 57.669 56.048 -0.150 0.000 1.302 333 H CB 0.236 29.878 29.762 -0.199 0.000 1.373 333 H HN -0.086 nan 8.280 nan 0.000 0.497 334 K N -0.612 119.576 120.400 -0.354 0.000 2.076 334 K HA -0.050 4.270 4.320 0.000 0.000 0.204 334 K C 1.881 178.577 176.600 0.160 0.000 1.051 334 K CA 0.673 56.783 56.287 -0.295 0.000 0.949 334 K CB -0.077 32.212 32.500 -0.351 0.000 0.726 334 K HN 0.290 nan 8.250 nan 0.000 0.443 335 F N 0.688 120.566 119.950 -0.119 0.000 2.502 335 F HA -0.055 4.472 4.527 0.000 0.000 0.298 335 F C 2.262 178.046 175.800 -0.027 0.000 1.111 335 F CA 0.443 58.406 58.000 -0.062 0.000 1.445 335 F CB -0.914 38.064 39.000 -0.038 0.000 1.081 335 F HN 0.223 nan 8.300 nan 0.000 0.558 336 H N 0.383 119.486 119.070 0.054 0.000 2.326 336 H HA -0.180 4.376 4.556 0.000 0.000 0.301 336 H C 2.312 177.623 175.328 -0.029 0.000 1.081 336 H CA 1.916 57.969 56.048 0.008 0.000 1.334 336 H CB -0.099 29.660 29.762 -0.005 0.000 1.385 336 H HN 0.320 nan 8.280 nan 0.000 0.504 337 Q N 0.768 120.616 119.800 0.080 0.000 2.082 337 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 337 Q C 2.423 178.414 176.000 -0.014 0.000 1.002 337 Q CA 2.249 58.048 55.803 -0.006 0.000 0.868 337 Q CB -0.293 28.390 28.738 -0.092 0.000 0.931 337 Q HN 0.449 nan 8.270 nan 0.000 0.414 338 L N 0.385 121.594 121.223 -0.023 0.000 2.131 338 L HA -0.173 4.167 4.340 0.000 0.000 0.210 338 L C 2.229 179.057 176.870 -0.069 0.000 1.092 338 L CA 1.258 56.060 54.840 -0.063 0.000 0.759 338 L CB -0.419 41.564 42.059 -0.127 0.000 0.903 338 L HN 0.314 nan 8.230 nan 0.000 0.435 339 D N 0.027 120.387 120.400 -0.067 0.000 2.097 339 D HA -0.178 4.462 4.640 0.000 0.000 0.195 339 D C 1.971 178.221 176.300 -0.084 0.000 0.989 339 D CA 1.093 55.035 54.000 -0.096 0.000 0.827 339 D CB 0.004 40.706 40.800 -0.163 0.000 0.966 339 D HN 0.158 nan 8.370 nan 0.000 0.456 340 N N 0.230 118.889 118.700 -0.069 0.000 2.061 340 N HA -0.151 4.589 4.740 0.000 0.000 0.193 340 N C 1.813 177.305 175.510 -0.029 0.000 1.030 340 N CA 0.861 53.891 53.050 -0.034 0.000 0.856 340 N CB -0.237 38.253 38.487 0.005 0.000 1.023 340 N HN 0.224 nan 8.380 nan 0.000 0.424 341 R N 0.287 120.769 120.500 -0.031 0.000 2.096 341 R HA 0.025 4.365 4.340 0.000 0.000 0.235 341 R C 2.232 178.511 176.300 -0.036 0.000 1.127 341 R CA 0.718 56.799 56.100 -0.031 0.000 0.968 341 R CB -0.302 29.977 30.300 -0.034 0.000 0.861 341 R HN 0.230 nan 8.270 nan 0.000 0.440 342 L N 0.364 121.559 121.223 -0.047 0.000 2.095 342 L HA -0.152 4.189 4.340 0.000 0.000 0.204 342 L C 1.576 178.422 176.870 -0.040 0.000 1.080 342 L CA 1.058 55.870 54.840 -0.047 0.000 0.759 342 L CB -0.340 41.685 42.059 -0.057 0.000 0.914 342 L HN 0.205 nan 8.230 nan 0.000 0.439 343 D N 0.489 120.864 120.400 -0.041 0.000 2.106 343 D HA -0.231 4.409 4.640 0.000 0.000 0.191 343 D C 2.085 178.370 176.300 -0.025 0.000 0.997 343 D CA 1.356 55.335 54.000 -0.034 0.000 0.834 343 D CB -0.093 40.686 40.800 -0.035 0.000 0.956 343 D HN 0.270 nan 8.370 nan 0.000 0.448 344 K N 0.249 120.635 120.400 -0.023 0.000 2.113 344 K HA -0.124 4.196 4.320 0.000 0.000 0.208 344 K C 2.279 178.868 176.600 -0.017 0.000 1.047 344 K CA 0.557 56.834 56.287 -0.017 0.000 0.928 344 K CB -0.155 32.337 32.500 -0.014 0.000 0.716 344 K HN 0.210 nan 8.250 nan 0.000 0.446 345 L N 0.666 121.876 121.223 -0.021 0.000 2.162 345 L HA -0.119 4.221 4.340 0.000 0.000 0.205 345 L C 1.930 178.788 176.870 -0.020 0.000 1.086 345 L CA 1.084 55.911 54.840 -0.020 0.000 0.778 345 L CB -0.142 41.902 42.059 -0.024 0.000 0.928 345 L HN 0.092 nan 8.230 nan 0.000 0.446 346 D N -0.603 119.784 120.400 -0.022 0.000 2.116 346 D HA -0.244 4.396 4.640 0.000 0.000 0.193 346 D C 2.019 178.309 176.300 -0.016 0.000 0.998 346 D CA 1.882 55.870 54.000 -0.020 0.000 0.836 346 D CB 0.037 40.823 40.800 -0.023 0.000 0.951 346 D HN 0.203 nan 8.370 nan 0.000 0.449 347 T N -0.681 113.864 114.554 -0.015 0.000 2.652 347 T HA -0.167 4.183 4.350 0.000 0.000 0.267 347 T C 2.029 176.722 174.700 -0.011 0.000 1.039 347 T CA 1.429 63.522 62.100 -0.012 0.000 1.153 347 T CB -0.129 68.732 68.868 -0.011 0.000 0.863 347 T HN 0.070 nan 8.240 nan 0.000 0.428 348 R N -0.148 120.346 120.500 -0.011 0.000 2.136 348 R HA -0.132 4.208 4.340 0.000 0.000 0.242 348 R C 2.428 178.722 176.300 -0.010 0.000 1.131 348 R CA 2.021 58.115 56.100 -0.010 0.000 0.937 348 R CB -0.889 29.404 30.300 -0.011 0.000 0.863 348 R HN 0.294 nan 8.270 nan 0.000 0.435 349 V N 1.413 121.320 119.914 -0.012 0.000 2.392 349 V HA -0.266 3.854 4.120 0.000 0.000 0.249 349 V C 1.639 177.727 176.094 -0.010 0.000 1.059 349 V CA 1.997 64.290 62.300 -0.011 0.000 1.051 349 V CB -0.427 31.388 31.823 -0.013 0.000 0.658 349 V HN 0.383 nan 8.190 nan 0.000 0.455 350 D N -0.307 120.087 120.400 -0.010 0.000 2.178 350 D HA -0.127 4.513 4.640 0.000 0.000 0.202 350 D C 2.180 178.475 176.300 -0.007 0.000 0.974 350 D CA 1.111 55.106 54.000 -0.009 0.000 0.841 350 D CB -0.005 40.789 40.800 -0.009 0.000 0.953 350 D HN 0.485 nan 8.370 nan 0.000 0.478 351 K N 0.510 120.905 120.400 -0.007 0.000 1.995 351 K HA 0.020 4.341 4.320 0.000 0.000 0.207 351 K C 2.149 178.746 176.600 -0.006 0.000 1.041 351 K CA 0.991 57.274 56.287 -0.006 0.000 0.942 351 K CB -0.471 32.026 32.500 -0.006 0.000 0.731 351 K HN 0.003 nan 8.250 nan 0.000 0.439 352 G N 1.027 109.823 108.800 -0.006 0.000 2.601 352 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 352 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 352 G C 1.161 176.057 174.900 -0.006 0.000 1.132 352 G CA 0.602 45.698 45.100 -0.006 0.000 0.761 352 G HN 0.099 nan 8.290 nan 0.000 0.550 353 L N -0.783 120.436 121.223 -0.006 0.000 2.445 353 L HA 0.552 4.892 4.340 0.000 0.000 0.207 353 L C 2.798 179.665 176.870 -0.005 0.000 1.053 353 L CA 1.384 56.220 54.840 -0.006 0.000 0.841 353 L CB -0.218 41.837 42.059 -0.007 0.000 1.074 353 L HN 0.074 nan 8.230 nan 0.000 0.479 354 A N -0.676 122.141 122.820 -0.005 0.000 1.872 354 A HA -0.127 4.193 4.320 0.000 0.000 0.214 354 A C 2.029 179.611 177.584 -0.004 0.000 1.187 354 A CA 1.259 53.294 52.037 -0.005 0.000 0.614 354 A CB -1.086 17.911 19.000 -0.005 0.000 0.826 354 A HN 0.516 nan 8.150 nan 0.000 0.442 355 S N 0.126 115.823 115.700 -0.004 0.000 3.077 355 S HA 0.002 4.472 4.470 0.000 0.000 0.244 355 S C 1.328 175.926 174.600 -0.003 0.000 1.013 355 S CA 0.836 59.034 58.200 -0.004 0.000 1.121 355 S CB -0.674 62.524 63.200 -0.003 0.000 0.847 355 S HN 0.391 nan 8.310 nan 0.000 0.514 356 S N 1.174 116.871 115.700 -0.004 0.000 2.368 356 S HA 0.157 4.627 4.470 0.000 0.000 0.225 356 S C 1.392 175.990 174.600 -0.003 0.000 1.030 356 S CA 0.736 58.934 58.200 -0.004 0.000 0.999 356 S CB -0.692 62.505 63.200 -0.004 0.000 0.844 356 S HN 0.948 nan 8.310 nan 0.000 0.459 357 A N 0.000 122.818 122.820 -0.003 0.000 2.254 357 A HA 0.000 4.320 4.320 0.000 0.000 0.244 357 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 357 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486