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 2j11_17_D DATA FIRST_RESID 326 DATA SEQUENCE ESFGLGIRGR ERFEMFRELN EALELKDAQA G 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 326 E HA 0.000 4.186 4.350 -0.273 0.000 0.291 326 E C 0.000 176.058 176.600 -0.903 0.000 1.382 326 E CA 0.000 56.166 56.400 -0.390 0.000 0.976 326 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 327 S N 2.707 117.981 115.700 -0.710 0.000 2.585 327 S HA 0.266 4.327 4.470 -0.681 0.000 0.277 327 S C -0.748 173.395 174.600 -0.761 0.000 1.241 327 S CA -0.305 57.496 58.200 -0.666 0.000 1.041 327 S CB 0.581 63.621 63.200 -0.266 0.000 0.987 327 S HN -0.055 7.999 8.310 -0.427 0.000 0.512 328 F N 1.066 121.015 119.950 -0.001 0.000 2.588 328 F HA 0.173 4.700 4.527 -0.000 0.000 0.310 328 F C 0.003 175.807 175.800 0.007 0.000 1.082 328 F CA -0.461 57.538 58.000 -0.002 0.000 0.929 328 F CB 2.219 41.211 39.000 -0.014 0.000 1.254 328 F HN 0.015 8.160 8.300 -0.260 0.000 0.455 329 G N 2.015 110.939 108.800 0.206 0.000 2.404 329 G HA2 0.095 4.120 3.960 0.108 0.000 0.316 329 G HA3 0.095 4.127 3.960 0.121 0.000 0.316 329 G C -0.880 174.091 174.900 0.118 0.000 1.074 329 G CA -0.419 44.760 45.100 0.132 0.000 0.989 329 G HN 0.176 8.602 8.290 0.226 0.000 0.430 330 L N 4.732 126.028 121.223 0.122 0.000 2.261 330 L HA 0.145 4.522 4.340 0.061 0.000 0.289 330 L C 0.425 177.387 176.870 0.154 0.000 1.059 330 L CA -0.447 54.452 54.840 0.098 0.000 0.816 330 L CB 1.043 43.134 42.059 0.055 0.000 1.191 330 L HN 0.081 8.390 8.230 0.131 0.000 0.431 331 G N 7.095 115.965 108.800 0.117 0.000 3.058 331 G HA2 0.211 4.225 3.960 0.090 0.000 0.316 331 G HA3 0.211 4.267 3.960 0.159 0.000 0.316 331 G C -0.869 174.121 174.900 0.149 0.000 0.951 331 G CA -0.544 44.634 45.100 0.130 0.000 1.535 331 G HN 0.301 8.637 8.290 0.077 0.000 0.500 332 I N 2.481 123.206 120.570 0.258 0.000 2.385 332 I HA 0.031 4.324 4.170 0.205 0.000 0.294 332 I C 0.325 176.574 176.117 0.220 0.000 0.988 332 I CA -1.225 60.247 61.300 0.288 0.000 1.265 332 I CB 0.960 39.252 38.000 0.486 0.000 1.388 332 I HN -0.516 7.910 8.210 0.361 0.000 0.480 333 R N 7.957 128.551 120.500 0.156 0.000 2.937 333 R HA 0.178 4.556 4.340 0.064 0.000 0.264 333 R C -0.693 175.662 176.300 0.092 0.000 1.334 333 R CA -0.750 55.406 56.100 0.092 0.000 1.516 333 R CB -0.976 29.360 30.300 0.061 0.000 1.187 333 R HN 0.330 8.695 8.270 0.158 0.000 0.609 334 G N 2.201 111.061 108.800 0.099 0.000 2.289 334 G HA2 0.248 4.259 3.960 0.086 0.000 0.315 334 G HA3 0.248 4.233 3.960 0.043 0.000 0.315 334 G C -0.782 174.166 174.900 0.081 0.000 1.587 334 G CA 0.212 45.358 45.100 0.076 0.000 0.949 334 G HN -0.612 7.741 8.290 0.104 0.000 0.626 335 R N 2.921 123.439 120.500 0.030 0.000 2.073 335 R HA -0.378 3.973 4.340 0.019 0.000 0.234 335 R C 1.199 177.523 176.300 0.041 0.000 1.134 335 R CA 2.525 58.640 56.100 0.025 0.000 0.952 335 R CB 0.082 30.380 30.300 -0.003 0.000 0.850 335 R HN 0.462 8.740 8.270 0.014 0.000 0.433 336 E N 0.164 120.366 120.200 0.003 0.000 2.046 336 E HA -0.185 4.145 4.350 -0.034 0.000 0.190 336 E C 2.270 178.800 176.600 -0.117 0.000 0.982 336 E CA 2.867 59.243 56.400 -0.039 0.000 0.800 336 E CB -0.638 29.039 29.700 -0.038 0.000 0.756 336 E HN 0.195 8.557 8.360 0.004 0.000 0.449 337 R N -1.066 119.366 120.500 -0.113 0.000 2.070 337 R HA -0.257 3.812 4.340 -0.451 0.000 0.233 337 R C 2.207 178.174 176.300 -0.555 0.000 1.137 337 R CA 2.413 58.329 56.100 -0.306 0.000 0.945 337 R CB -0.788 29.499 30.300 -0.021 0.000 0.845 337 R HN -0.041 8.208 8.270 -0.035 0.000 0.430 338 F N -0.186 119.635 119.950 -0.216 0.000 2.216 338 F HA -0.275 4.332 4.527 0.134 0.000 0.300 338 F C 1.737 177.456 175.800 -0.135 0.000 1.085 338 F CA 3.286 61.251 58.000 -0.059 0.000 1.326 338 F CB 0.312 39.340 39.000 0.045 0.000 1.027 338 F HN 0.452 8.735 8.300 0.170 0.119 0.497 339 E N -0.680 119.555 120.200 0.059 0.000 2.110 339 E HA -0.389 4.043 4.350 0.137 0.000 0.193 339 E C 2.482 178.986 176.600 -0.159 0.000 0.988 339 E CA 3.307 59.714 56.400 0.011 0.000 0.804 339 E CB -0.375 29.331 29.700 0.010 0.000 0.745 339 E HN -0.379 7.901 8.360 0.062 0.117 0.458 340 M N -0.878 118.512 119.600 -0.351 0.000 2.064 340 M HA -0.346 4.014 4.480 -0.200 0.000 0.260 340 M C 2.403 178.539 176.300 -0.274 0.000 1.073 340 M CA 4.269 59.351 55.300 -0.365 0.000 1.124 340 M CB 0.033 32.314 32.600 -0.532 0.000 1.326 340 M HN -0.403 7.508 8.290 -0.439 0.115 0.410 341 F N -3.482 116.385 119.950 -0.140 0.000 2.269 341 F HA -0.289 4.163 4.527 -0.126 0.000 0.301 341 F C 2.460 178.105 175.800 -0.258 0.000 1.082 341 F CA 1.883 59.766 58.000 -0.194 0.000 1.360 341 F CB -1.586 37.270 39.000 -0.241 0.000 1.041 341 F HN -0.431 7.089 8.300 -1.299 0.000 0.512 342 R N -0.299 120.064 120.500 -0.227 0.000 2.073 342 R HA -0.313 3.886 4.340 -0.235 0.000 0.229 342 R C 1.793 178.054 176.300 -0.065 0.000 1.120 342 R CA 3.518 59.494 56.100 -0.206 0.000 0.967 342 R CB -0.249 29.951 30.300 -0.166 0.000 0.862 342 R HN 0.138 8.101 8.270 -0.306 0.123 0.436 343 E N -0.071 120.097 120.200 -0.053 0.000 2.152 343 E HA -0.224 4.120 4.350 -0.010 0.000 0.192 343 E C 2.618 179.211 176.600 -0.012 0.000 0.983 343 E CA 2.942 59.328 56.400 -0.023 0.000 0.818 343 E CB -0.198 29.485 29.700 -0.027 0.000 0.758 343 E HN -0.255 7.876 8.360 -0.083 0.179 0.467 344 L N -1.563 119.656 121.223 -0.006 0.000 2.156 344 L HA -0.302 4.044 4.340 0.011 0.000 0.208 344 L C 1.586 178.464 176.870 0.012 0.000 1.095 344 L CA 3.065 57.915 54.840 0.016 0.000 0.770 344 L CB 0.096 42.186 42.059 0.052 0.000 0.914 344 L HN 0.150 8.352 8.230 -0.016 0.019 0.439 345 N N -1.299 117.402 118.700 0.002 0.000 2.171 345 N HA -0.367 4.376 4.740 0.004 0.000 0.184 345 N C 1.568 177.077 175.510 -0.001 0.000 1.021 345 N CA 3.755 56.804 53.050 -0.002 0.000 0.854 345 N CB 0.183 38.659 38.487 -0.018 0.000 0.994 345 N HN -0.485 7.777 8.380 -0.007 0.114 0.426 346 E N 0.131 120.330 120.200 -0.001 0.000 2.106 346 E HA -0.289 4.064 4.350 0.004 0.000 0.192 346 E C 1.809 178.411 176.600 0.003 0.000 0.984 346 E CA 2.844 59.246 56.400 0.003 0.000 0.806 346 E CB 0.119 29.823 29.700 0.007 0.000 0.750 346 E HN -0.565 7.792 8.360 -0.005 0.000 0.458 347 A N -0.845 121.976 122.820 0.003 0.000 1.930 347 A HA -0.170 4.152 4.320 0.003 0.000 0.217 347 A C 2.291 179.877 177.584 0.004 0.000 1.175 347 A CA 2.778 54.817 52.037 0.004 0.000 0.627 347 A CB -0.602 18.400 19.000 0.004 0.000 0.815 347 A HN -0.479 7.660 8.150 0.002 0.013 0.443 348 L N -2.582 118.644 121.223 0.005 0.000 2.141 348 L HA -0.397 3.947 4.340 0.006 0.000 0.209 348 L C 2.305 179.176 176.870 0.003 0.000 1.094 348 L CA 2.563 57.406 54.840 0.005 0.000 0.763 348 L CB -0.238 41.825 42.059 0.007 0.000 0.908 348 L HN -0.362 7.871 8.230 0.005 0.000 0.437 349 E N -0.581 119.620 120.200 0.001 0.000 2.153 349 E HA -0.287 4.062 4.350 -0.002 0.000 0.194 349 E C 2.237 178.837 176.600 0.000 0.000 0.988 349 E CA 3.102 59.501 56.400 -0.001 0.000 0.811 349 E CB -0.317 29.383 29.700 -0.001 0.000 0.746 349 E HN -0.628 7.624 8.360 0.002 0.109 0.466 350 L N -2.420 118.804 121.223 0.001 0.000 2.046 350 L HA -0.354 3.986 4.340 0.001 0.000 0.208 350 L C 1.827 178.698 176.870 0.001 0.000 1.077 350 L CA 3.252 58.093 54.840 0.001 0.000 0.747 350 L CB -0.222 41.839 42.059 0.002 0.000 0.896 350 L HN -0.793 7.310 8.230 0.002 0.128 0.432 351 K N -2.160 118.241 120.400 0.002 0.000 2.148 351 K HA -0.378 3.943 4.320 0.002 0.000 0.204 351 K C 1.986 178.586 176.600 0.001 0.000 1.050 351 K CA 3.433 59.721 56.287 0.002 0.000 0.942 351 K CB -0.682 31.820 32.500 0.003 0.000 0.724 351 K HN -0.579 7.673 8.250 0.002 0.000 0.446 352 D N -0.225 120.175 120.400 -0.000 0.000 2.144 352 D HA -0.226 4.414 4.640 -0.001 0.000 0.200 352 D C 1.158 177.457 176.300 -0.002 0.000 0.978 352 D CA 2.977 56.976 54.000 -0.001 0.000 0.833 352 D CB 0.166 40.964 40.800 -0.003 0.000 0.961 352 D HN -0.755 7.493 8.370 0.000 0.122 0.470 353 A N -2.347 120.472 122.820 -0.001 0.000 1.969 353 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 353 A C 1.725 179.309 177.584 -0.001 0.000 1.169 353 A CA 2.299 54.335 52.037 -0.001 0.000 0.635 353 A CB -0.403 18.596 19.000 -0.001 0.000 0.810 353 A HN -0.665 7.395 8.150 -0.001 0.089 0.445 354 Q N -2.591 117.209 119.800 -0.000 0.000 2.089 354 Q HA -0.088 4.252 4.340 -0.000 0.000 0.195 354 Q C 0.783 176.783 176.000 -0.000 0.000 0.963 354 Q CA 1.404 57.207 55.803 0.000 0.000 0.834 354 Q CB 1.184 29.922 28.738 0.001 0.000 0.906 354 Q HN -0.705 7.445 8.270 -0.000 0.120 0.452 355 A N 0.394 123.214 122.820 0.000 0.000 2.444 355 A HA 0.280 4.600 4.320 0.000 0.000 0.332 355 A C -1.725 175.859 177.584 -0.001 0.000 1.430 355 A CA -0.696 51.341 52.037 0.000 0.000 0.975 355 A CB -0.240 18.761 19.000 0.001 0.000 1.147 355 A HN 0.051 8.092 8.150 0.000 0.109 0.524 356 G N 0.000 108.799 108.800 -0.001 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 356 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 356 G HN 0.000 8.290 8.290 -0.001 0.000 0.925