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 2wqj_1_1 DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILMKLKE SLELMEL 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 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.376 174.700 -0.541 0.000 1.109 354 T CA 0.000 61.925 62.100 -0.292 0.000 1.349 354 T CB 0.000 68.762 68.868 -0.177 0.000 0.612 355 Y N 0.672 120.806 120.300 -0.277 0.000 2.633 355 Y HA 0.787 5.338 4.550 0.000 0.000 0.339 355 Y C -0.873 174.709 175.900 -0.530 0.000 1.045 355 Y CA -1.147 56.831 58.100 -0.203 0.000 1.098 355 Y CB 1.509 39.922 38.460 -0.078 0.000 1.296 355 Y HN 0.633 nan 8.280 nan 0.000 0.494 356 Y N 0.957 121.375 120.300 0.197 0.000 2.386 356 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 356 Y C -0.944 175.025 175.900 0.115 0.000 1.002 356 Y CA -0.827 57.348 58.100 0.126 0.000 1.068 356 Y CB 1.570 40.079 38.460 0.083 0.000 1.203 356 Y HN 0.273 nan 8.280 nan 0.000 0.443 357 L N 3.615 124.963 121.223 0.209 0.000 2.296 357 L HA 0.418 4.758 4.340 0.000 0.000 0.286 357 L C -0.174 176.798 176.870 0.169 0.000 1.023 357 L CA -0.705 54.227 54.840 0.153 0.000 0.812 357 L CB 1.751 43.870 42.059 0.100 0.000 1.223 357 L HN 0.616 nan 8.230 nan 0.000 0.421 358 Q N 2.713 122.592 119.800 0.130 0.000 2.304 358 Q HA 0.378 4.718 4.340 0.000 0.000 0.260 358 Q C -1.423 174.641 176.000 0.106 0.000 0.965 358 Q CA -0.308 55.560 55.803 0.108 0.000 0.898 358 Q CB 1.305 30.086 28.738 0.072 0.000 1.196 358 Q HN 0.424 nan 8.270 nan 0.000 0.402 359 V N 5.234 125.221 119.914 0.122 0.000 2.525 359 V HA 0.406 4.526 4.120 0.000 0.000 0.299 359 V C -0.556 175.591 176.094 0.089 0.000 1.034 359 V CA -0.768 61.610 62.300 0.130 0.000 0.863 359 V CB 1.782 33.746 31.823 0.236 0.000 0.999 359 V HN 0.781 nan 8.190 nan 0.000 0.423 360 R N 3.079 123.618 120.500 0.065 0.000 2.202 360 R HA 0.637 4.977 4.340 0.000 0.000 0.334 360 R C 0.473 176.803 176.300 0.049 0.000 1.036 360 R CA 0.283 56.407 56.100 0.041 0.000 0.878 360 R CB 1.332 31.650 30.300 0.029 0.000 1.067 360 R HN 1.156 nan 8.270 nan 0.000 0.457 361 G N 2.110 110.934 108.800 0.040 0.000 3.233 361 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 361 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 361 G C 0.042 174.990 174.900 0.080 0.000 1.153 361 G CA -0.545 44.583 45.100 0.046 0.000 0.853 361 G HN 0.614 nan 8.290 nan 0.000 0.582 362 R N 1.046 121.584 120.500 0.063 0.000 2.105 362 R HA -0.070 4.270 4.340 0.000 0.000 0.239 362 R C 2.160 178.558 176.300 0.163 0.000 1.135 362 R CA 2.716 58.876 56.100 0.101 0.000 0.967 362 R CB -0.299 30.035 30.300 0.056 0.000 0.861 362 R HN 0.761 nan 8.270 nan 0.000 0.442 363 E N -0.459 119.802 120.200 0.103 0.000 2.072 363 E HA -0.139 4.212 4.350 0.000 0.000 0.190 363 E C 1.336 177.986 176.600 0.083 0.000 0.982 363 E CA 0.861 57.311 56.400 0.083 0.000 0.803 363 E CB -0.059 29.670 29.700 0.050 0.000 0.755 363 E HN 0.370 nan 8.360 nan 0.000 0.453 364 N N 0.553 119.305 118.700 0.088 0.000 2.061 364 N HA -0.215 4.525 4.740 0.000 0.000 0.193 364 N C 1.709 177.282 175.510 0.104 0.000 1.030 364 N CA 1.256 54.355 53.050 0.080 0.000 0.856 364 N CB -0.596 37.940 38.487 0.080 0.000 1.023 364 N HN 0.212 nan 8.380 nan 0.000 0.424 365 F N 2.300 122.257 119.950 0.012 0.000 2.095 365 F HA -0.138 4.389 4.527 0.000 0.000 0.298 365 F C 2.163 177.970 175.800 0.012 0.000 1.104 365 F CA 1.481 59.490 58.000 0.014 0.000 1.232 365 F CB -0.209 38.802 39.000 0.018 0.000 0.987 365 F HN 0.071 nan 8.300 nan 0.000 0.475 366 E N 0.388 120.577 120.200 -0.018 0.000 2.150 366 E HA -0.182 4.168 4.350 0.000 0.000 0.193 366 E C 2.374 178.895 176.600 -0.132 0.000 0.985 366 E CA 1.538 57.867 56.400 -0.120 0.000 0.814 366 E CB -0.287 29.433 29.700 0.033 0.000 0.752 366 E HN 0.504 nan 8.360 nan 0.000 0.466 367 I N 1.122 121.649 120.570 -0.071 0.000 2.202 367 I HA -0.273 3.898 4.170 0.000 0.000 0.242 367 I C 2.374 178.433 176.117 -0.097 0.000 1.091 367 I CA 1.054 62.317 61.300 -0.062 0.000 1.368 367 I CB -0.161 37.823 38.000 -0.026 0.000 1.058 367 I HN 0.090 nan 8.210 nan 0.000 0.410 368 L N -0.558 120.592 121.223 -0.122 0.000 2.093 368 L HA -0.223 4.117 4.340 0.000 0.000 0.208 368 L C 2.610 179.363 176.870 -0.194 0.000 1.085 368 L CA 1.014 55.775 54.840 -0.132 0.000 0.755 368 L CB -0.426 41.572 42.059 -0.101 0.000 0.904 368 L HN 0.317 nan 8.230 nan 0.000 0.435 369 M N -0.139 119.262 119.600 -0.332 0.000 2.108 369 M HA -0.196 4.284 4.480 0.000 0.000 0.261 369 M C 2.183 178.373 176.300 -0.183 0.000 1.066 369 M CA 1.807 56.904 55.300 -0.337 0.000 1.107 369 M CB -0.243 32.041 32.600 -0.527 0.000 1.356 369 M HN -0.100 nan 8.290 nan 0.000 0.406 370 K N -0.129 120.184 120.400 -0.145 0.000 2.057 370 K HA -0.083 4.237 4.320 0.000 0.000 0.206 370 K C 2.040 178.597 176.600 -0.073 0.000 1.050 370 K CA 1.257 57.491 56.287 -0.089 0.000 0.935 370 K CB -1.086 31.373 32.500 -0.067 0.000 0.715 370 K HN 0.392 nan 8.250 nan 0.000 0.439 371 L N 2.199 123.377 121.223 -0.075 0.000 2.012 371 L HA -0.179 4.161 4.340 0.000 0.000 0.210 371 L C 2.381 179.215 176.870 -0.060 0.000 1.073 371 L CA 1.909 56.714 54.840 -0.059 0.000 0.748 371 L CB -0.536 41.489 42.059 -0.056 0.000 0.891 371 L HN 0.096 nan 8.230 nan 0.000 0.431 372 K N -0.338 120.016 120.400 -0.075 0.000 2.009 372 K HA -0.258 4.063 4.320 0.000 0.000 0.210 372 K C 1.960 178.527 176.600 -0.055 0.000 1.049 372 K CA 2.125 58.371 56.287 -0.068 0.000 0.929 372 K CB -0.255 32.194 32.500 -0.084 0.000 0.714 372 K HN 0.491 nan 8.250 nan 0.000 0.440 373 E N 0.091 120.256 120.200 -0.059 0.000 2.097 373 E HA -0.186 4.164 4.350 0.000 0.000 0.196 373 E C 2.074 178.654 176.600 -0.035 0.000 1.000 373 E CA 1.811 58.185 56.400 -0.044 0.000 0.804 373 E CB -0.008 29.665 29.700 -0.044 0.000 0.740 373 E HN 0.288 nan 8.360 nan 0.000 0.454 374 S N 0.452 116.131 115.700 -0.036 0.000 2.371 374 S HA -0.099 4.371 4.470 0.000 0.000 0.224 374 S C 1.816 176.400 174.600 -0.026 0.000 1.029 374 S CA 0.551 58.734 58.200 -0.029 0.000 0.978 374 S CB -0.100 63.083 63.200 -0.028 0.000 0.833 374 S HN 0.074 nan 8.310 nan 0.000 0.466 375 L N 1.974 123.179 121.223 -0.030 0.000 2.081 375 L HA -0.128 4.212 4.340 0.000 0.000 0.212 375 L C 2.287 179.143 176.870 -0.024 0.000 1.080 375 L CA 1.631 56.454 54.840 -0.028 0.000 0.754 375 L CB -0.999 41.040 42.059 -0.033 0.000 0.893 375 L HN 0.339 nan 8.230 nan 0.000 0.433 376 E N -0.853 119.333 120.200 -0.024 0.000 2.047 376 E HA -0.168 4.182 4.350 0.000 0.000 0.191 376 E C 2.303 178.894 176.600 -0.016 0.000 0.987 376 E CA 0.907 57.296 56.400 -0.020 0.000 0.799 376 E CB -0.175 29.512 29.700 -0.021 0.000 0.752 376 E HN 0.413 nan 8.360 nan 0.000 0.449 377 L N -0.033 121.180 121.223 -0.017 0.000 2.141 377 L HA -0.079 4.261 4.340 0.000 0.000 0.209 377 L C 2.054 178.916 176.870 -0.013 0.000 1.094 377 L CA 0.686 55.518 54.840 -0.014 0.000 0.763 377 L CB -0.164 41.886 42.059 -0.014 0.000 0.908 377 L HN 0.158 nan 8.230 nan 0.000 0.437 378 M N -0.504 119.088 119.600 -0.014 0.000 2.686 378 M HA -0.032 4.448 4.480 0.000 0.000 0.216 378 M C 0.771 177.063 176.300 -0.012 0.000 1.221 378 M CA 0.824 56.116 55.300 -0.013 0.000 0.992 378 M CB -0.055 32.536 32.600 -0.015 0.000 1.739 378 M HN 0.157 nan 8.290 nan 0.000 0.461 379 E N -1.161 119.033 120.200 -0.011 0.000 2.576 379 E HA 0.341 4.692 4.350 0.000 0.000 0.214 379 E C 0.018 176.613 176.600 -0.008 0.000 0.859 379 E CA 0.073 56.467 56.400 -0.010 0.000 1.399 379 E CB 1.207 30.901 29.700 -0.011 0.000 1.374 379 E HN 0.262 nan 8.360 nan 0.000 0.718 380 L N 0.000 121.219 121.223 -0.007 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 nan 54.840 nan 0.000 0.813 380 L CB 0.000 nan 42.059 nan 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502