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_B DATA FIRST_RESID 303 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKFHQLDNRL DKLDTRVDKG DATA SEQUENCE L 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 303 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 303 H C 0.000 175.329 175.328 0.001 0.000 0.993 303 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 303 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 304 T N 3.116 117.669 114.554 -0.001 0.000 4.210 304 T HA 0.161 4.503 4.350 -0.014 0.000 0.229 304 T C 1.861 176.564 174.700 0.005 0.000 0.813 304 T CA 0.403 62.504 62.100 0.001 0.000 0.888 304 T CB -0.967 67.899 68.868 -0.004 0.000 1.327 304 T HN 0.518 8.758 8.240 -0.000 0.000 0.739 305 L N 0.319 121.546 121.223 0.008 0.000 2.046 305 L HA -0.082 4.249 4.340 -0.014 0.000 0.208 305 L C 2.776 179.658 176.870 0.019 0.000 1.077 305 L CA 1.404 56.252 54.840 0.013 0.000 0.747 305 L CB -0.423 41.643 42.059 0.011 0.000 0.896 305 L HN 0.307 8.537 8.230 -0.000 0.000 0.432 306 K N -0.681 119.729 120.400 0.016 0.000 2.107 306 K HA -0.227 4.084 4.320 -0.014 0.000 0.211 306 K C 1.997 178.614 176.600 0.028 0.000 1.049 306 K CA 2.105 58.403 56.287 0.020 0.000 0.927 306 K CB -0.353 32.155 32.500 0.014 0.000 0.714 306 K HN 0.359 8.609 8.250 -0.000 0.000 0.452 307 T N 0.092 114.661 114.554 0.025 0.000 3.014 307 T HA 0.037 4.379 4.350 -0.014 0.000 0.263 307 T C 1.758 176.489 174.700 0.051 0.000 1.078 307 T CA 0.860 62.978 62.100 0.030 0.000 1.135 307 T CB 0.093 68.966 68.868 0.008 0.000 0.895 307 T HN 0.300 8.540 8.240 -0.000 0.000 0.480 308 A N 2.253 125.099 122.820 0.043 0.000 1.872 308 A HA -0.050 4.261 4.320 -0.014 0.000 0.214 308 A C 2.202 179.852 177.584 0.110 0.000 1.187 308 A CA 1.232 53.309 52.037 0.067 0.000 0.614 308 A CB -0.548 18.476 19.000 0.039 0.000 0.826 308 A HN 0.325 8.475 8.150 -0.000 0.000 0.442 309 N N -0.046 118.696 118.700 0.070 0.000 2.188 309 N HA -0.107 4.625 4.740 -0.014 0.000 0.184 309 N C 1.930 177.475 175.510 0.058 0.000 1.018 309 N CA 1.552 54.636 53.050 0.056 0.000 0.858 309 N CB -0.318 38.189 38.487 0.033 0.000 0.989 309 N HN 0.472 8.852 8.380 -0.000 0.000 0.426 310 S N -0.920 114.822 115.700 0.070 0.000 2.461 310 S HA -0.082 4.380 4.470 -0.014 0.000 0.228 310 S C 1.868 176.527 174.600 0.098 0.000 1.005 310 S CA 0.210 58.448 58.200 0.063 0.000 0.942 310 S CB -0.270 62.962 63.200 0.054 0.000 0.776 310 S HN 0.426 8.736 8.310 -0.000 0.000 0.514 311 Y N 2.327 122.626 120.300 -0.002 0.000 2.184 311 Y HA 0.008 4.557 4.550 -0.001 0.000 0.290 311 Y C 2.414 178.312 175.900 -0.002 0.000 1.129 311 Y CA 2.054 60.153 58.100 -0.002 0.000 1.144 311 Y CB -1.035 37.423 38.460 -0.002 0.000 0.995 311 Y HN 0.231 8.511 8.280 -0.000 0.000 0.513 312 T N 0.869 115.437 114.554 0.023 0.000 2.597 312 T HA -0.252 4.089 4.350 -0.014 0.000 0.267 312 T C 1.382 176.010 174.700 -0.120 0.000 1.053 312 T CA 1.989 64.045 62.100 -0.074 0.000 1.165 312 T CB -0.523 68.355 68.868 0.017 0.000 0.863 312 T HN 0.420 8.660 8.240 -0.000 0.000 0.427 313 D N 0.463 120.826 120.400 -0.061 0.000 2.104 313 D HA -0.075 4.557 4.640 -0.014 0.000 0.194 313 D C 2.262 178.512 176.300 -0.083 0.000 0.994 313 D CA 0.710 54.677 54.000 -0.054 0.000 0.830 313 D CB -0.749 40.037 40.800 -0.024 0.000 0.959 313 D HN 0.195 8.565 8.370 -0.000 0.000 0.452 314 V N 0.971 120.820 119.914 -0.108 0.000 2.343 314 V HA -0.223 3.889 4.120 -0.014 0.000 0.247 314 V C 2.426 178.419 176.094 -0.169 0.000 1.051 314 V CA 2.022 64.252 62.300 -0.117 0.000 1.036 314 V CB -0.530 31.231 31.823 -0.102 0.000 0.654 314 V HN 0.263 8.453 8.190 -0.000 0.000 0.451 315 T N -0.746 113.634 114.554 -0.290 0.000 2.812 315 T HA -0.112 4.230 4.350 -0.014 0.000 0.264 315 T C 1.917 176.516 174.700 -0.168 0.000 1.042 315 T CA 1.407 63.326 62.100 -0.302 0.000 1.140 315 T CB -0.103 68.475 68.868 -0.484 0.000 0.870 315 T HN 0.257 8.497 8.240 -0.000 0.000 0.445 316 V N 2.170 122.000 119.914 -0.139 0.000 2.261 316 V HA -0.192 3.920 4.120 -0.014 0.000 0.246 316 V C 2.746 178.801 176.094 -0.067 0.000 1.047 316 V CA 2.176 64.425 62.300 -0.085 0.000 1.015 316 V CB -0.873 30.912 31.823 -0.065 0.000 0.642 316 V HN 0.506 8.696 8.190 -0.000 0.000 0.446 317 S N 0.727 116.388 115.700 -0.065 0.000 2.368 317 S HA -0.206 4.255 4.470 -0.014 0.000 0.225 317 S C 1.789 176.362 174.600 -0.045 0.000 1.030 317 S CA 1.563 59.734 58.200 -0.047 0.000 0.999 317 S CB -0.570 62.605 63.200 -0.041 0.000 0.844 317 S HN 0.604 8.914 8.310 -0.000 0.000 0.459 318 N N 1.747 120.414 118.700 -0.056 0.000 2.084 318 N HA -0.069 4.663 4.740 -0.014 0.000 0.190 318 N C 1.972 177.457 175.510 -0.042 0.000 1.030 318 N CA 1.380 54.402 53.050 -0.047 0.000 0.849 318 N CB -0.913 37.542 38.487 -0.053 0.000 1.012 318 N HN 0.475 8.855 8.380 -0.000 0.000 0.423 319 S N 0.116 115.786 115.700 -0.051 0.000 2.365 319 S HA -0.182 4.280 4.470 -0.014 0.000 0.225 319 S C 1.859 176.441 174.600 -0.031 0.000 1.039 319 S CA 2.070 60.245 58.200 -0.041 0.000 1.033 319 S CB -0.685 62.487 63.200 -0.047 0.000 0.887 319 S HN 0.374 8.684 8.310 -0.000 0.000 0.447 320 T N 2.480 117.016 114.554 -0.031 0.000 2.652 320 T HA -0.089 4.252 4.350 -0.014 0.000 0.267 320 T C 1.880 176.569 174.700 -0.019 0.000 1.039 320 T CA 1.513 63.599 62.100 -0.023 0.000 1.153 320 T CB -0.359 68.495 68.868 -0.023 0.000 0.863 320 T HN 0.458 8.698 8.240 -0.000 0.000 0.428 321 K N 0.964 121.352 120.400 -0.020 0.000 2.059 321 K HA -0.228 4.084 4.320 -0.014 0.000 0.212 321 K C 2.389 178.981 176.600 -0.013 0.000 1.050 321 K CA 1.605 57.882 56.287 -0.016 0.000 0.927 321 K CB -0.267 32.222 32.500 -0.017 0.000 0.714 321 K HN 0.348 8.598 8.250 -0.000 0.000 0.447 322 K N 0.709 121.099 120.400 -0.016 0.000 1.984 322 K HA -0.129 4.183 4.320 -0.014 0.000 0.209 322 K C 2.228 178.822 176.600 -0.011 0.000 1.046 322 K CA 1.304 57.583 56.287 -0.013 0.000 0.934 322 K CB -0.230 32.260 32.500 -0.017 0.000 0.717 322 K HN 0.102 8.352 8.250 -0.000 0.000 0.438 323 A N 1.675 124.486 122.820 -0.014 0.000 1.896 323 A HA -0.249 4.063 4.320 -0.014 0.000 0.220 323 A C 2.174 179.755 177.584 -0.005 0.000 1.206 323 A CA 2.256 54.285 52.037 -0.013 0.000 0.647 323 A CB -0.934 18.056 19.000 -0.016 0.000 0.828 323 A HN 0.448 8.598 8.150 -0.000 0.000 0.455 324 I N -1.367 119.200 120.570 -0.004 0.000 2.202 324 I HA -0.257 3.905 4.170 -0.014 0.000 0.242 324 I C 2.827 178.949 176.117 0.008 0.000 1.091 324 I CA 1.614 62.915 61.300 0.001 0.000 1.368 324 I CB -0.405 37.593 38.000 -0.003 0.000 1.058 324 I HN 0.313 8.523 8.210 -0.000 0.000 0.410 325 R N 0.597 121.100 120.500 0.004 0.000 2.092 325 R HA -0.126 4.205 4.340 -0.014 0.000 0.231 325 R C 2.166 178.478 176.300 0.020 0.000 1.119 325 R CA 1.159 57.265 56.100 0.009 0.000 0.970 325 R CB -0.240 30.062 30.300 0.003 0.000 0.864 325 R HN 0.457 8.727 8.270 -0.000 0.000 0.440 326 E N 0.324 120.533 120.200 0.016 0.000 2.072 326 E HA -0.101 4.241 4.350 -0.014 0.000 0.191 326 E C 2.115 178.747 176.600 0.053 0.000 0.985 326 E CA 1.107 57.522 56.400 0.024 0.000 0.801 326 E CB 0.011 29.714 29.700 0.005 0.000 0.750 326 E HN 0.186 8.546 8.360 -0.000 0.000 0.452 327 S N 1.608 117.332 115.700 0.039 0.000 2.359 327 S HA -0.162 4.299 4.470 -0.014 0.000 0.223 327 S C 1.701 176.375 174.600 0.122 0.000 1.039 327 S CA 1.347 59.588 58.200 0.068 0.000 1.042 327 S CB -0.314 62.907 63.200 0.036 0.000 0.915 327 S HN 0.237 8.547 8.310 -0.000 0.000 0.439 328 N N 1.193 119.938 118.700 0.075 0.000 2.289 328 N HA -0.105 4.627 4.740 -0.014 0.000 0.184 328 N C 1.706 177.261 175.510 0.074 0.000 1.016 328 N CA 0.728 53.815 53.050 0.061 0.000 0.872 328 N CB -0.394 38.107 38.487 0.024 0.000 0.973 328 N HN 0.580 8.960 8.380 -0.000 0.000 0.433 329 Q N -0.663 119.187 119.800 0.084 0.000 2.137 329 Q HA -0.136 4.196 4.340 -0.014 0.000 0.198 329 Q C 1.785 177.866 176.000 0.135 0.000 0.960 329 Q CA 0.757 56.607 55.803 0.079 0.000 0.847 329 Q CB -0.119 28.650 28.738 0.051 0.000 0.915 329 Q HN 0.464 8.734 8.270 -0.000 0.000 0.448 330 Y N 1.156 121.484 120.300 0.047 0.000 2.200 330 Y HA -0.175 4.366 4.550 -0.015 0.000 0.290 330 Y C 2.217 178.197 175.900 0.135 0.000 1.137 330 Y CA 2.129 60.282 58.100 0.087 0.000 1.163 330 Y CB -0.373 38.120 38.460 0.056 0.000 0.988 330 Y HN 0.076 8.356 8.280 -0.000 0.000 0.518 331 T N 0.334 115.000 114.554 0.185 0.000 2.684 331 T HA -0.195 4.147 4.350 -0.014 0.000 0.267 331 T C 1.325 176.069 174.700 0.073 0.000 1.036 331 T CA 1.756 63.918 62.100 0.104 0.000 1.148 331 T CB -0.385 68.543 68.868 0.099 0.000 0.863 331 T HN 0.378 8.618 8.240 -0.000 0.000 0.436 332 D N -0.178 120.268 120.400 0.078 0.000 2.117 332 D HA -0.089 4.543 4.640 -0.014 0.000 0.197 332 D C 1.864 178.266 176.300 0.169 0.000 0.987 332 D CA 1.142 55.211 54.000 0.116 0.000 0.829 332 D CB -0.535 40.309 40.800 0.073 0.000 0.961 332 D HN 0.494 8.864 8.370 -0.000 0.000 0.460 333 H N 1.586 120.633 119.070 -0.039 0.000 2.319 333 H HA -0.088 4.460 4.556 -0.014 0.000 0.297 333 H C 1.735 177.023 175.328 -0.067 0.000 1.097 333 H CA 1.933 57.915 56.048 -0.111 0.000 1.285 333 H CB 0.223 29.875 29.762 -0.184 0.000 1.368 333 H HN -0.107 8.173 8.280 -0.000 0.000 0.495 334 K N -0.251 119.976 120.400 -0.288 0.000 2.097 334 K HA -0.149 4.163 4.320 -0.014 0.000 0.205 334 K C 2.272 178.809 176.600 -0.105 0.000 1.050 334 K CA 1.195 57.292 56.287 -0.317 0.000 0.938 334 K CB -0.783 31.558 32.500 -0.265 0.000 0.718 334 K HN 0.368 8.618 8.250 -0.000 0.000 0.442 335 F N 1.453 121.338 119.950 -0.108 0.000 2.269 335 F HA -0.202 4.319 4.527 -0.011 0.000 0.301 335 F C 2.329 178.115 175.800 -0.023 0.000 1.082 335 F CA 1.455 59.428 58.000 -0.045 0.000 1.360 335 F CB 0.002 38.998 39.000 -0.005 0.000 1.041 335 F HN 0.182 8.482 8.300 -0.000 0.000 0.512 336 H N -0.455 118.560 119.070 -0.091 0.000 2.431 336 H HA -0.043 4.504 4.556 -0.014 0.000 0.295 336 H C 2.147 177.358 175.328 -0.195 0.000 1.038 336 H CA 1.244 57.228 56.048 -0.107 0.000 1.360 336 H CB 0.080 29.822 29.762 -0.034 0.000 1.433 336 H HN 0.380 8.660 8.280 -0.000 0.000 0.536 337 Q N 0.467 120.213 119.800 -0.091 0.000 1.998 337 Q HA -0.201 4.131 4.340 -0.014 0.000 0.209 337 Q C 2.542 178.443 176.000 -0.165 0.000 1.002 337 Q CA 1.970 57.680 55.803 -0.156 0.000 0.858 337 Q CB -0.045 28.553 28.738 -0.233 0.000 0.932 337 Q HN 0.397 8.667 8.270 -0.000 0.000 0.416 338 L N 0.098 121.190 121.223 -0.219 0.000 2.141 338 L HA -0.179 4.153 4.340 -0.014 0.000 0.209 338 L C 2.036 178.723 176.870 -0.306 0.000 1.094 338 L CA 0.712 55.408 54.840 -0.240 0.000 0.763 338 L CB -0.313 41.591 42.059 -0.259 0.000 0.908 338 L HN 0.233 8.463 8.230 -0.000 0.000 0.437 339 D N 0.289 120.424 120.400 -0.443 0.000 2.104 339 D HA -0.196 4.435 4.640 -0.014 0.000 0.194 339 D C 1.932 178.086 176.300 -0.244 0.000 0.994 339 D CA 1.235 54.994 54.000 -0.402 0.000 0.830 339 D CB -0.038 40.471 40.800 -0.485 0.000 0.959 339 D HN 0.147 8.517 8.370 -0.000 0.000 0.452 340 N N -0.011 118.567 118.700 -0.203 0.000 2.166 340 N HA -0.073 4.658 4.740 -0.014 0.000 0.186 340 N C 1.767 177.217 175.510 -0.100 0.000 1.019 340 N CA 0.662 53.636 53.050 -0.127 0.000 0.856 340 N CB -0.045 38.393 38.487 -0.082 0.000 0.993 340 N HN 0.223 8.603 8.380 -0.000 0.000 0.426 341 R N 0.228 120.663 120.500 -0.108 0.000 2.075 341 R HA 0.038 4.369 4.340 -0.014 0.000 0.232 341 R C 2.144 178.392 176.300 -0.087 0.000 1.126 341 R CA 0.592 56.641 56.100 -0.086 0.000 0.963 341 R CB -0.536 29.716 30.300 -0.080 0.000 0.858 341 R HN 0.259 8.529 8.270 -0.000 0.000 0.435 342 L N 0.989 122.145 121.223 -0.112 0.000 2.083 342 L HA -0.205 4.126 4.340 -0.014 0.000 0.209 342 L C 1.705 178.527 176.870 -0.081 0.000 1.083 342 L CA 1.220 56.001 54.840 -0.098 0.000 0.752 342 L CB -0.411 41.575 42.059 -0.122 0.000 0.899 342 L HN 0.163 8.393 8.230 -0.000 0.000 0.433 343 D N 0.107 120.454 120.400 -0.088 0.000 2.144 343 D HA -0.174 4.458 4.640 -0.014 0.000 0.199 343 D C 2.139 178.408 176.300 -0.052 0.000 0.984 343 D CA 1.205 55.164 54.000 -0.068 0.000 0.834 343 D CB 0.011 40.767 40.800 -0.073 0.000 0.955 343 D HN 0.278 8.648 8.370 -0.000 0.000 0.465 344 K N 0.123 120.492 120.400 -0.052 0.000 2.217 344 K HA 0.023 4.334 4.320 -0.014 0.000 0.202 344 K C 2.139 178.718 176.600 -0.035 0.000 1.051 344 K CA 0.171 56.434 56.287 -0.040 0.000 0.952 344 K CB 0.146 32.624 32.500 -0.038 0.000 0.736 344 K HN 0.131 8.381 8.250 -0.000 0.000 0.453 345 L N 0.855 122.054 121.223 -0.040 0.000 2.162 345 L HA -0.126 4.206 4.340 -0.014 0.000 0.205 345 L C 1.214 178.065 176.870 -0.031 0.000 1.086 345 L CA 1.236 56.055 54.840 -0.034 0.000 0.778 345 L CB 0.009 42.045 42.059 -0.038 0.000 0.928 345 L HN 0.126 8.356 8.230 -0.000 0.000 0.446 346 D N -1.050 119.329 120.400 -0.035 0.000 2.178 346 D HA -0.178 4.454 4.640 -0.014 0.000 0.202 346 D C 1.981 178.267 176.300 -0.025 0.000 0.974 346 D CA 1.355 55.337 54.000 -0.030 0.000 0.841 346 D CB 0.035 40.815 40.800 -0.034 0.000 0.953 346 D HN 0.222 8.592 8.370 -0.000 0.000 0.478 347 T N -0.267 114.272 114.554 -0.025 0.000 2.851 347 T HA -0.047 4.295 4.350 -0.014 0.000 0.262 347 T C 1.944 176.633 174.700 -0.018 0.000 1.043 347 T CA 0.637 62.724 62.100 -0.021 0.000 1.140 347 T CB 0.170 69.025 68.868 -0.021 0.000 0.872 347 T HN -0.002 8.238 8.240 -0.000 0.000 0.446 348 R N 0.094 120.583 120.500 -0.019 0.000 2.112 348 R HA -0.096 4.236 4.340 -0.014 0.000 0.242 348 R C 2.383 178.674 176.300 -0.015 0.000 1.137 348 R CA 1.710 57.800 56.100 -0.016 0.000 0.944 348 R CB -0.738 29.552 30.300 -0.018 0.000 0.857 348 R HN 0.261 8.531 8.270 -0.000 0.000 0.435 349 V N 1.261 121.166 119.914 -0.016 0.000 2.407 349 V HA -0.231 3.880 4.120 -0.014 0.000 0.248 349 V C 1.591 177.677 176.094 -0.012 0.000 1.055 349 V CA 1.850 64.141 62.300 -0.014 0.000 1.049 349 V CB -0.358 31.456 31.823 -0.016 0.000 0.662 349 V HN 0.347 8.537 8.190 -0.000 0.000 0.455 350 D N -0.109 120.283 120.400 -0.013 0.000 2.144 350 D HA -0.134 4.497 4.640 -0.014 0.000 0.200 350 D C 2.200 178.494 176.300 -0.010 0.000 0.978 350 D CA 1.160 55.154 54.000 -0.011 0.000 0.833 350 D CB -0.015 40.778 40.800 -0.012 0.000 0.961 350 D HN 0.476 8.846 8.370 -0.000 0.000 0.470 351 K N 0.388 120.782 120.400 -0.010 0.000 2.044 351 K HA 0.027 4.339 4.320 -0.014 0.000 0.204 351 K C 2.140 178.735 176.600 -0.008 0.000 1.049 351 K CA 0.987 57.269 56.287 -0.009 0.000 0.945 351 K CB -0.349 32.146 32.500 -0.009 0.000 0.724 351 K HN 0.005 8.255 8.250 -0.000 0.000 0.440 352 G N 1.393 110.188 108.800 -0.009 0.000 2.615 352 G HA2 -0.123 3.829 3.960 -0.014 0.000 0.213 352 G HA3 -0.123 3.829 3.960 -0.014 0.000 0.213 352 G C 0.397 175.293 174.900 -0.008 0.000 1.135 352 G CA 0.272 45.367 45.100 -0.008 0.000 0.772 352 G HN 0.010 8.300 8.290 -0.000 0.000 0.542 353 L N 0.000 121.218 121.223 -0.008 0.000 2.949 353 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 353 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 353 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 353 L HN 0.000 8.230 8.230 -0.000 0.000 0.502