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 2nnt_1_C DATA FIRST_RESID 400 DATA SEQUENCE MGATAVSEWT EYKTADGKTF YYNNRTLEST W 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 400 M HA 0.000 4.306 4.480 -0.291 0.000 0.227 400 M C 0.000 175.967 176.300 -0.555 0.000 1.140 400 M CA 0.000 55.095 55.300 -0.342 0.000 0.988 400 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 401 G N 2.805 111.205 108.800 -0.668 0.000 2.370 401 G HA2 -0.180 3.411 3.960 -0.615 0.000 0.295 401 G HA3 -0.180 2.525 3.960 -2.091 0.000 0.295 401 G C -2.228 172.529 174.900 -0.238 0.000 1.045 401 G CA -0.038 44.529 45.100 -0.888 0.000 1.199 401 G HN -0.108 7.910 8.290 -0.453 0.000 0.513 402 A N -0.505 122.261 122.820 -0.091 0.000 2.597 402 A HA 0.487 4.836 4.320 0.049 0.000 0.292 402 A C -1.848 175.739 177.584 0.005 0.000 1.057 402 A CA -0.144 51.886 52.037 -0.010 0.000 0.674 402 A CB 2.826 21.802 19.000 -0.039 0.000 1.278 402 A HN -0.578 7.498 8.150 -0.124 0.000 0.416 403 T N -1.139 113.430 114.554 0.025 0.000 2.881 403 T HA 0.310 4.670 4.350 0.017 0.000 0.290 403 T C -1.826 172.888 174.700 0.022 0.000 1.000 403 T CA -0.613 61.502 62.100 0.025 0.000 0.978 403 T CB 1.494 70.384 68.868 0.036 0.000 0.997 403 T HN -0.017 8.244 8.240 0.034 0.000 0.443 404 A N 4.140 126.972 122.820 0.021 0.000 2.587 404 A HA 0.329 4.664 4.320 0.025 0.000 0.293 404 A C -1.584 176.019 177.584 0.032 0.000 1.087 404 A CA -0.620 51.432 52.037 0.025 0.000 0.692 404 A CB 2.189 21.203 19.000 0.023 0.000 1.291 404 A HN -0.231 7.930 8.150 0.019 0.000 0.407 405 V N -1.424 118.512 119.914 0.037 0.000 2.357 405 V HA 0.368 4.515 4.120 0.047 0.000 0.281 405 V C -0.777 175.355 176.094 0.065 0.000 1.015 405 V CA -0.162 62.165 62.300 0.045 0.000 0.827 405 V CB 1.090 32.934 31.823 0.036 0.000 1.018 405 V HN 0.044 8.254 8.190 0.033 0.000 0.432 406 S N 7.816 123.569 115.700 0.089 0.000 3.334 406 S HA 0.100 4.675 4.470 0.176 0.000 0.188 406 S C -0.882 173.838 174.600 0.200 0.000 1.404 406 S CA 0.183 58.474 58.200 0.150 0.000 1.040 406 S CB -0.507 62.766 63.200 0.122 0.000 1.352 406 S HN 0.451 8.806 8.310 0.075 0.000 0.501 407 E N 2.903 123.205 120.200 0.169 0.000 2.283 407 E HA 0.068 4.533 4.350 0.192 0.000 0.278 407 E C -1.163 175.589 176.600 0.254 0.000 1.027 407 E CA 0.043 56.550 56.400 0.179 0.000 0.843 407 E CB 0.780 30.540 29.700 0.099 0.000 1.062 407 E HN -0.308 8.078 8.360 0.119 0.045 0.401 408 W N 3.864 125.178 121.300 0.024 0.000 2.839 408 W HA 0.257 4.926 4.660 0.015 0.000 0.334 408 W C -1.193 175.347 176.519 0.034 0.000 1.064 408 W CA 0.306 57.664 57.345 0.022 0.000 1.236 408 W CB 1.547 31.018 29.460 0.018 0.000 1.405 408 W HN 0.327 8.720 8.180 0.355 0.000 0.478 409 T N 4.831 119.473 114.554 0.146 0.000 3.186 409 T HA 0.042 4.494 4.350 0.171 0.000 0.320 409 T C -1.192 173.559 174.700 0.085 0.000 0.955 409 T CA -0.230 61.941 62.100 0.120 0.000 1.030 409 T CB 1.076 69.989 68.868 0.076 0.000 1.013 409 T HN -0.143 8.110 8.240 0.021 0.000 0.454 410 E N 6.886 127.162 120.200 0.126 0.000 2.052 410 E HA 0.133 4.524 4.350 0.069 0.000 0.283 410 E C -1.157 175.517 176.600 0.125 0.000 1.071 410 E CA -0.489 55.970 56.400 0.098 0.000 0.851 410 E CB 0.640 30.395 29.700 0.091 0.000 1.066 410 E HN 0.194 8.646 8.360 0.153 0.000 0.396 411 Y N 3.887 124.158 120.300 -0.048 0.000 2.331 411 Y HA 0.099 4.631 4.550 -0.030 0.000 0.338 411 Y C -0.927 174.942 175.900 -0.052 0.000 0.992 411 Y CA -0.076 57.985 58.100 -0.064 0.000 1.121 411 Y CB 1.001 39.363 38.460 -0.164 0.000 1.184 411 Y HN 0.157 8.524 8.280 0.145 0.000 0.469 412 K N 7.236 127.449 120.400 -0.311 0.000 2.427 412 K HA 0.383 4.615 4.320 -0.146 0.000 0.252 412 K C -0.972 175.409 176.600 -0.364 0.000 0.931 412 K CA -0.052 56.088 56.287 -0.246 0.000 0.793 412 K CB 1.798 34.223 32.500 -0.126 0.000 1.211 412 K HN 0.173 8.165 8.250 -0.431 0.000 0.426 413 T N 2.140 116.557 114.554 -0.228 0.000 2.923 413 T HA 0.267 4.496 4.350 -0.202 0.000 0.311 413 T C -0.476 174.172 174.700 -0.087 0.000 1.183 413 T CA -0.124 61.868 62.100 -0.181 0.000 1.020 413 T CB 2.206 70.990 68.868 -0.140 0.000 1.165 413 T HN -0.013 8.139 8.240 -0.147 0.000 0.482 414 A N 3.795 126.577 122.820 -0.064 0.000 1.844 414 A HA -0.004 4.294 4.320 -0.036 0.000 0.212 414 A C -0.389 177.176 177.584 -0.031 0.000 1.221 414 A CA 0.651 52.664 52.037 -0.040 0.000 0.607 414 A CB 0.323 19.302 19.000 -0.035 0.000 0.878 414 A HN 0.418 8.528 8.150 -0.066 0.000 0.451 415 D N -1.671 118.710 120.400 -0.031 0.000 2.256 415 D HA 0.141 4.765 4.640 -0.027 0.000 0.240 415 D C 0.948 177.224 176.300 -0.039 0.000 1.062 415 D CA -0.161 53.821 54.000 -0.030 0.000 0.832 415 D CB 1.707 42.491 40.800 -0.028 0.000 1.135 415 D HN -0.370 7.979 8.370 -0.036 0.000 0.484 416 G N 1.795 110.569 108.800 -0.043 0.000 2.462 416 G HA2 -0.373 3.569 3.960 -0.031 0.000 0.220 416 G HA3 -0.373 3.556 3.960 -0.052 0.000 0.220 416 G C 0.308 175.133 174.900 -0.126 0.000 1.121 416 G CA 1.433 46.499 45.100 -0.057 0.000 0.758 416 G HN 0.468 8.738 8.290 -0.033 0.000 0.559 417 K N -0.716 119.596 120.400 -0.147 0.000 2.448 417 K HA -0.187 3.949 4.320 -0.306 0.000 0.200 417 K C 0.142 176.505 176.600 -0.395 0.000 1.045 417 K CA 0.619 56.753 56.287 -0.255 0.000 0.933 417 K CB -0.384 32.036 32.500 -0.133 0.000 0.755 417 K HN -0.289 7.849 8.250 -0.095 0.054 0.481 418 T N 1.428 115.854 114.554 -0.212 0.000 2.856 418 T HA -0.124 4.208 4.350 -0.031 0.000 0.306 418 T C -0.414 174.170 174.700 -0.192 0.000 1.062 418 T CA 1.824 63.860 62.100 -0.106 0.000 1.083 418 T CB 0.641 69.541 68.868 0.054 0.000 0.984 418 T HN -0.681 7.411 8.240 -0.123 0.074 0.542 419 F N 3.251 123.299 119.950 0.164 0.000 2.467 419 F HA 0.197 4.812 4.527 0.147 0.000 0.336 419 F C -0.742 175.181 175.800 0.204 0.000 1.123 419 F CA -0.403 57.687 58.000 0.150 0.000 0.964 419 F CB 0.918 39.970 39.000 0.087 0.000 1.136 419 F HN -0.141 8.343 8.300 0.307 0.000 0.447 420 Y N 6.310 126.760 120.300 0.250 0.000 2.406 420 Y HA 0.218 4.856 4.550 0.147 0.000 0.340 420 Y C -2.016 173.984 175.900 0.167 0.000 0.975 420 Y CA -0.450 57.720 58.100 0.117 0.000 1.056 420 Y CB 2.276 40.662 38.460 -0.122 0.000 1.210 420 Y HN 0.056 8.568 8.280 0.387 0.000 0.448 421 Y N 7.236 127.039 120.300 -0.828 0.000 2.470 421 Y HA 0.210 4.593 4.550 -0.279 0.000 0.341 421 Y C -2.250 173.283 175.900 -0.613 0.000 1.021 421 Y CA 0.047 57.844 58.100 -0.505 0.000 1.025 421 Y CB 1.972 40.297 38.460 -0.225 0.000 1.266 421 Y HN -0.011 7.806 8.280 -0.771 0.000 0.448 422 N N 4.613 122.930 118.700 -0.638 0.000 2.410 422 N HA 0.061 4.701 4.740 -0.166 0.000 0.287 422 N C -1.429 173.814 175.510 -0.445 0.000 1.044 422 N CA 0.455 53.292 53.050 -0.354 0.000 0.881 422 N CB 2.211 40.666 38.487 -0.053 0.000 1.405 422 N HN 0.069 8.011 8.380 -0.731 0.000 0.490 423 N N 4.375 122.950 118.700 -0.208 0.000 2.762 423 N HA 0.050 4.686 4.740 -0.173 0.000 0.252 423 N C -0.674 174.828 175.510 -0.014 0.000 1.269 423 N CA -0.100 52.885 53.050 -0.109 0.000 0.799 423 N CB 0.669 39.177 38.487 0.035 0.000 1.173 423 N HN 0.106 8.458 8.380 -0.045 0.000 0.516 424 R N 2.698 123.182 120.500 -0.026 0.000 2.490 424 R HA 0.113 4.463 4.340 0.016 0.000 0.280 424 R C -0.385 175.917 176.300 0.004 0.000 1.077 424 R CA 0.407 56.508 56.100 0.001 0.000 1.065 424 R CB 0.680 30.982 30.300 0.004 0.000 1.003 424 R HN 0.121 8.361 8.270 -0.051 0.000 0.470 425 T N 3.319 117.882 114.554 0.016 0.000 2.971 425 T HA 0.305 4.663 4.350 0.013 0.000 0.304 425 T C -1.313 173.400 174.700 0.022 0.000 1.038 425 T CA -0.382 61.728 62.100 0.017 0.000 1.007 425 T CB 1.551 70.432 68.868 0.021 0.000 1.055 425 T HN 0.120 8.372 8.240 0.021 0.000 0.451 426 L N 0.842 122.078 121.223 0.021 0.000 2.493 426 L HA 0.349 4.705 4.340 0.028 0.000 0.265 426 L C -1.381 175.505 176.870 0.028 0.000 0.954 426 L CA -0.692 54.163 54.840 0.026 0.000 0.844 426 L CB 2.475 44.550 42.059 0.026 0.000 1.302 426 L HN -0.231 8.010 8.230 0.018 0.000 0.405 427 E N 1.706 121.927 120.200 0.034 0.000 2.281 427 E HA 0.182 4.554 4.350 0.038 0.000 0.266 427 E C -1.377 175.256 176.600 0.055 0.000 0.893 427 E CA -0.398 56.026 56.400 0.039 0.000 0.798 427 E CB 1.476 31.196 29.700 0.033 0.000 1.245 427 E HN 0.023 8.405 8.360 0.036 0.000 0.410 428 S N 6.458 122.197 115.700 0.066 0.000 2.399 428 S HA 0.245 4.777 4.470 0.103 0.000 0.301 428 S C -0.724 173.944 174.600 0.113 0.000 1.093 428 S CA 0.501 58.762 58.200 0.102 0.000 1.077 428 S CB 0.325 63.587 63.200 0.103 0.000 0.980 428 S HN 0.337 8.680 8.310 0.056 0.000 0.494 429 T N 4.029 118.663 114.554 0.134 0.000 3.355 429 T HA 0.290 4.677 4.350 0.062 0.000 0.324 429 T C -1.110 173.692 174.700 0.170 0.000 0.932 429 T CA -0.179 61.977 62.100 0.094 0.000 1.032 429 T CB 0.723 69.613 68.868 0.036 0.000 1.027 429 T HN 0.096 8.424 8.240 0.146 0.000 0.456 430 W N 0.000 121.303 121.300 0.005 0.000 2.388 430 W HA 0.000 4.663 4.660 0.005 0.000 0.303 430 W CA 0.000 57.348 57.345 0.004 0.000 1.226 430 W CB 0.000 29.463 29.460 0.005 0.000 1.126 430 W HN 0.000 8.198 8.180 0.030 0.000 0.535