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 1c26_1_A DATA FIRST_RESID 325 DATA SEQUENCE GEYFTLQIRG RERFEMFREL NEALELKDAQ AG 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 325 G C 0.000 174.663 174.900 -0.394 0.000 0.946 325 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 326 E N -0.150 119.857 120.200 -0.322 0.000 2.425 326 E HA 0.383 4.731 4.350 -0.003 0.000 0.258 326 E C -1.080 174.957 176.600 -0.937 0.000 1.151 326 E CA 0.290 56.393 56.400 -0.495 0.000 0.958 326 E CB 0.510 29.979 29.700 -0.385 0.000 0.968 326 E HN 0.358 nan 8.360 nan 0.000 0.451 327 Y N 0.005 120.076 120.300 -0.382 0.000 2.387 327 Y HA 0.439 4.987 4.550 -0.002 0.000 0.336 327 Y C -0.395 175.164 175.900 -0.568 0.000 1.067 327 Y CA -0.688 57.250 58.100 -0.270 0.000 1.114 327 Y CB 0.827 39.212 38.460 -0.126 0.000 1.208 327 Y HN 0.296 nan 8.280 nan 0.000 0.458 328 F N -0.154 119.834 119.950 0.063 0.000 2.588 328 F HA 0.666 5.192 4.527 -0.002 0.000 0.314 328 F C -0.113 175.716 175.800 0.047 0.000 1.069 328 F CA -1.067 56.955 58.000 0.036 0.000 0.931 328 F CB 2.339 41.333 39.000 -0.010 0.000 1.260 328 F HN 0.401 nan 8.300 nan 0.000 0.465 329 T N 0.363 115.039 114.554 0.203 0.000 2.885 329 T HA 0.770 5.119 4.350 -0.003 0.000 0.285 329 T C -1.478 173.277 174.700 0.091 0.000 1.019 329 T CA -0.746 61.429 62.100 0.126 0.000 1.010 329 T CB 1.897 70.814 68.868 0.082 0.000 1.022 329 T HN 0.533 nan 8.240 nan 0.000 0.466 330 L N 1.766 123.022 121.223 0.055 0.000 2.381 330 L HA 0.523 4.861 4.340 -0.003 0.000 0.274 330 L C -0.337 176.539 176.870 0.009 0.000 0.988 330 L CA -0.591 54.251 54.840 0.002 0.000 0.824 330 L CB 2.119 44.136 42.059 -0.070 0.000 1.263 330 L HN 0.932 nan 8.230 nan 0.000 0.410 331 Q N 4.269 124.068 119.800 -0.001 0.000 2.279 331 Q HA 0.609 4.947 4.340 -0.003 0.000 0.256 331 Q C -1.346 174.660 176.000 0.011 0.000 0.937 331 Q CA -0.172 55.634 55.803 0.005 0.000 0.933 331 Q CB 0.914 29.652 28.738 0.000 0.000 1.189 331 Q HN 0.724 nan 8.270 nan 0.000 0.417 332 I N 3.290 123.889 120.570 0.047 0.000 2.569 332 I HA 0.444 4.613 4.170 -0.003 0.000 0.296 332 I C -0.443 175.732 176.117 0.097 0.000 1.028 332 I CA -0.887 60.477 61.300 0.105 0.000 1.082 332 I CB 2.100 40.249 38.000 0.248 0.000 1.264 332 I HN 0.536 nan 8.210 nan 0.000 0.429 333 R N 4.142 124.706 120.500 0.105 0.000 2.294 333 R HA 0.667 5.005 4.340 -0.003 0.000 0.319 333 R C -0.367 175.995 176.300 0.104 0.000 0.984 333 R CA -0.050 56.097 56.100 0.078 0.000 0.861 333 R CB 1.245 31.581 30.300 0.059 0.000 1.104 333 R HN 0.929 nan 8.270 nan 0.000 0.451 334 G N 3.133 111.984 108.800 0.085 0.000 3.055 334 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.686 334 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.686 334 G C 0.031 175.017 174.900 0.142 0.000 1.087 334 G CA -0.096 45.059 45.100 0.092 0.000 0.779 334 G HN 0.783 nan 8.290 nan 0.000 0.599 335 R N 0.888 121.460 120.500 0.120 0.000 2.081 335 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 335 R C 2.221 178.632 176.300 0.184 0.000 1.131 335 R CA 2.183 58.389 56.100 0.175 0.000 0.960 335 R CB -0.181 30.188 30.300 0.115 0.000 0.856 335 R HN 0.760 nan 8.270 nan 0.000 0.436 336 E N -0.141 120.121 120.200 0.104 0.000 2.072 336 E HA -0.224 4.124 4.350 -0.003 0.000 0.191 336 E C 2.146 178.767 176.600 0.035 0.000 0.985 336 E CA 1.093 57.526 56.400 0.054 0.000 0.801 336 E CB -0.076 29.638 29.700 0.024 0.000 0.750 336 E HN 0.290 nan 8.360 nan 0.000 0.452 337 R N 0.202 120.746 120.500 0.073 0.000 2.075 337 R HA -0.163 4.175 4.340 -0.003 0.000 0.232 337 R C 2.265 178.655 176.300 0.150 0.000 1.126 337 R CA 1.188 57.320 56.100 0.053 0.000 0.963 337 R CB -0.306 30.080 30.300 0.144 0.000 0.858 337 R HN 0.145 nan 8.270 nan 0.000 0.435 338 F N 2.022 122.047 119.950 0.124 0.000 2.095 338 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 338 F C 1.720 177.588 175.800 0.114 0.000 1.104 338 F CA 1.919 60.015 58.000 0.161 0.000 1.232 338 F CB -0.272 38.789 39.000 0.102 0.000 0.987 338 F HN 0.088 nan 8.300 nan 0.000 0.475 339 E N -0.079 120.032 120.200 -0.147 0.000 2.110 339 E HA -0.266 4.082 4.350 -0.003 0.000 0.193 339 E C 2.352 178.808 176.600 -0.239 0.000 0.988 339 E CA 1.463 57.704 56.400 -0.265 0.000 0.804 339 E CB -0.335 29.321 29.700 -0.073 0.000 0.745 339 E HN 0.520 nan 8.360 nan 0.000 0.458 340 M N 0.025 119.504 119.600 -0.201 0.000 2.067 340 M HA -0.178 4.300 4.480 -0.003 0.000 0.260 340 M C 1.789 177.923 176.300 -0.277 0.000 1.069 340 M CA 1.665 56.809 55.300 -0.259 0.000 1.117 340 M CB -0.118 32.270 32.600 -0.354 0.000 1.334 340 M HN 0.093 nan 8.290 nan 0.000 0.407 341 F N -0.168 119.707 119.950 -0.126 0.000 2.216 341 F HA -0.202 4.324 4.527 -0.002 0.000 0.300 341 F C 2.771 178.471 175.800 -0.166 0.000 1.085 341 F CA 1.166 59.101 58.000 -0.108 0.000 1.326 341 F CB -0.453 38.518 39.000 -0.048 0.000 1.027 341 F HN 0.218 nan 8.300 nan 0.000 0.497 342 R N 1.000 121.402 120.500 -0.164 0.000 2.081 342 R HA -0.215 4.124 4.340 -0.003 0.000 0.235 342 R C 2.109 178.337 176.300 -0.120 0.000 1.131 342 R CA 2.010 57.964 56.100 -0.244 0.000 0.960 342 R CB -0.394 29.560 30.300 -0.577 0.000 0.856 342 R HN 0.303 nan 8.270 nan 0.000 0.436 343 E N 0.712 120.836 120.200 -0.127 0.000 2.058 343 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 343 E C 2.184 178.759 176.600 -0.042 0.000 0.997 343 E CA 1.577 57.929 56.400 -0.080 0.000 0.801 343 E CB -0.330 29.315 29.700 -0.092 0.000 0.746 343 E HN 0.400 nan 8.360 nan 0.000 0.450 344 L N 0.455 121.660 121.223 -0.030 0.000 2.012 344 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 344 L C 2.535 179.423 176.870 0.030 0.000 1.073 344 L CA 1.601 56.445 54.840 0.008 0.000 0.748 344 L CB -0.662 41.420 42.059 0.039 0.000 0.891 344 L HN 0.269 nan 8.230 nan 0.000 0.431 345 N N 0.118 118.845 118.700 0.045 0.000 2.120 345 N HA -0.199 4.539 4.740 -0.003 0.000 0.188 345 N C 1.769 177.297 175.510 0.030 0.000 1.024 345 N CA 1.301 54.379 53.050 0.046 0.000 0.852 345 N CB 0.074 38.595 38.487 0.057 0.000 1.003 345 N HN 0.275 nan 8.380 nan 0.000 0.424 346 E N -0.443 119.764 120.200 0.013 0.000 2.077 346 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 346 E C 1.894 178.500 176.600 0.011 0.000 0.989 346 E CA 1.025 57.432 56.400 0.011 0.000 0.800 346 E CB -0.178 29.520 29.700 -0.003 0.000 0.746 346 E HN 0.502 nan 8.360 nan 0.000 0.452 347 A N 1.098 123.921 122.820 0.005 0.000 1.902 347 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 347 A C 2.175 179.765 177.584 0.010 0.000 1.181 347 A CA 1.041 53.081 52.037 0.004 0.000 0.623 347 A CB -0.626 18.372 19.000 -0.003 0.000 0.818 347 A HN 0.138 nan 8.150 nan 0.000 0.443 348 L N -0.756 120.476 121.223 0.016 0.000 2.083 348 L HA -0.202 4.137 4.340 -0.003 0.000 0.209 348 L C 2.599 179.482 176.870 0.021 0.000 1.083 348 L CA 1.588 56.439 54.840 0.018 0.000 0.752 348 L CB -0.524 41.549 42.059 0.023 0.000 0.899 348 L HN 0.480 nan 8.230 nan 0.000 0.433 349 E N -0.190 120.026 120.200 0.026 0.000 2.106 349 E HA -0.235 4.113 4.350 -0.003 0.000 0.192 349 E C 2.081 178.696 176.600 0.025 0.000 0.984 349 E CA 0.894 57.313 56.400 0.031 0.000 0.806 349 E CB -0.071 29.654 29.700 0.042 0.000 0.750 349 E HN 0.266 nan 8.360 nan 0.000 0.458 350 L N 1.669 122.903 121.223 0.019 0.000 2.056 350 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 350 L C 2.110 178.988 176.870 0.013 0.000 1.078 350 L CA 1.825 56.674 54.840 0.014 0.000 0.749 350 L CB -0.226 41.839 42.059 0.010 0.000 0.901 350 L HN -0.121 nan 8.230 nan 0.000 0.433 351 K N -0.680 119.727 120.400 0.012 0.000 2.057 351 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 351 K C 1.741 178.347 176.600 0.011 0.000 1.049 351 K CA 1.690 57.983 56.287 0.010 0.000 0.931 351 K CB -0.130 32.375 32.500 0.008 0.000 0.714 351 K HN 0.369 nan 8.250 nan 0.000 0.440 352 D N 0.387 120.796 120.400 0.014 0.000 2.117 352 D HA -0.128 4.511 4.640 -0.003 0.000 0.197 352 D C 1.631 177.941 176.300 0.016 0.000 0.987 352 D CA 1.230 55.240 54.000 0.015 0.000 0.829 352 D CB -0.193 40.618 40.800 0.020 0.000 0.961 352 D HN 0.283 nan 8.370 nan 0.000 0.460 353 A N 0.395 123.226 122.820 0.018 0.000 2.131 353 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 353 A C 1.870 179.462 177.584 0.014 0.000 1.158 353 A CA 1.196 53.244 52.037 0.018 0.000 0.665 353 A CB -0.376 18.635 19.000 0.019 0.000 0.795 353 A HN 0.062 nan 8.150 nan 0.000 0.460 354 Q N -1.069 118.738 119.800 0.011 0.000 2.482 354 Q HA 0.299 4.637 4.340 -0.003 0.000 0.209 354 Q C 0.785 176.790 176.000 0.008 0.000 0.961 354 Q CA 0.911 56.720 55.803 0.009 0.000 0.945 354 Q CB -0.115 28.628 28.738 0.007 0.000 1.012 354 Q HN 0.600 nan 8.270 nan 0.000 0.515 355 A N -1.192 121.634 122.820 0.010 0.000 2.806 355 A HA 0.683 5.001 4.320 -0.003 0.000 0.266 355 A C 0.233 177.823 177.584 0.010 0.000 0.926 355 A CA 0.157 52.199 52.037 0.009 0.000 1.068 355 A CB 0.044 19.049 19.000 0.008 0.000 1.189 355 A HN 0.181 nan 8.150 nan 0.000 0.481 356 G N 0.000 108.807 108.800 0.011 0.000 0.000 356 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 356 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 356 G CA 0.000 45.108 45.100 0.013 0.000 0.000 356 G HN 0.000 nan 8.290 nan 0.000 0.000