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 1fgd_1_A DATA FIRST_RESID 409 DATA SEQUENCE cPEGYILDDG FIcTDIDE 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 409 c HA 0.000 4.471 4.570 -0.165 0.000 0.325 409 c C 0.000 174.103 174.090 0.022 0.000 1.270 409 c CA 0.000 56.297 56.329 -0.054 0.000 1.963 409 c CB 0.000 42.517 42.510 0.011 0.000 2.134 410 P HA 0.147 4.605 4.420 0.063 0.000 0.297 410 P C -1.114 176.322 177.300 0.227 0.000 1.303 410 P CA -1.142 62.028 63.100 0.115 0.000 0.753 410 P CB 0.842 32.591 31.700 0.083 0.000 1.281 411 E N 0.342 120.630 120.200 0.146 0.000 2.529 411 E HA -0.306 4.075 4.350 0.052 0.000 0.259 411 E C 1.141 177.766 176.600 0.041 0.000 0.966 411 E CA 2.178 58.626 56.400 0.080 0.000 0.937 411 E CB -0.272 29.455 29.700 0.045 0.000 0.923 411 E HN 0.206 8.632 8.360 0.111 0.000 0.468 412 G N 3.768 112.531 108.800 -0.062 0.000 2.420 412 G HA2 -0.337 3.513 3.960 -0.182 0.000 0.221 412 G HA3 -0.337 3.398 3.960 -0.375 0.000 0.221 412 G C -0.339 174.372 174.900 -0.316 0.000 1.117 412 G CA 0.148 45.102 45.100 -0.244 0.000 0.657 412 G HN 0.507 8.778 8.290 -0.032 0.000 0.512 413 Y N 3.270 123.548 120.300 -0.036 0.000 2.594 413 Y HA 0.062 4.697 4.550 -0.047 -0.113 0.344 413 Y C 0.487 176.344 175.900 -0.071 0.000 1.185 413 Y CA -0.625 57.446 58.100 -0.048 0.000 1.565 413 Y CB -1.383 37.051 38.460 -0.043 0.000 1.415 413 Y HN -0.546 7.690 8.280 0.084 0.094 0.488 414 I N -1.192 119.376 120.570 -0.004 0.000 3.514 414 I HA 0.339 4.474 4.170 -0.058 0.000 0.300 414 I C -1.953 174.086 176.117 -0.130 0.000 1.194 414 I CA -2.431 58.831 61.300 -0.062 0.000 0.968 414 I CB 2.611 40.573 38.000 -0.064 0.000 1.418 414 I HN -0.086 8.100 8.210 -0.040 0.000 0.614 415 L N 0.430 121.513 121.223 -0.232 0.000 2.265 415 L HA 0.684 5.102 4.340 -0.328 -0.275 0.289 415 L C -0.525 176.229 176.870 -0.193 0.000 1.033 415 L CA -0.729 53.884 54.840 -0.378 0.000 0.814 415 L CB -0.647 40.821 42.059 -0.985 0.000 1.203 415 L HN 0.090 8.195 8.230 -0.208 0.000 0.423 416 D N 3.968 124.299 120.400 -0.114 0.000 2.689 416 D HA 0.153 4.778 4.640 -0.026 0.000 0.255 416 D C -0.982 175.314 176.300 -0.006 0.000 1.113 416 D CA -0.921 53.054 54.000 -0.040 0.000 1.115 416 D CB 3.774 44.554 40.800 -0.032 0.000 1.334 416 D HN -0.136 8.163 8.370 -0.119 0.000 0.621 417 D N -2.070 118.336 120.400 0.010 0.000 4.570 417 D HA -0.309 4.343 4.640 0.021 0.000 0.219 417 D C -0.476 175.853 176.300 0.048 0.000 0.595 417 D CA 2.448 56.462 54.000 0.024 0.000 1.484 417 D CB -0.438 40.373 40.800 0.018 0.000 0.932 417 D HN 0.248 8.621 8.370 0.006 0.000 0.407 418 G N -0.768 108.072 108.800 0.067 0.000 4.716 418 G HA2 0.085 4.109 3.960 0.106 0.000 0.282 418 G HA3 0.085 4.097 3.960 0.088 0.000 0.282 418 G C -1.144 173.882 174.900 0.211 0.000 1.173 418 G CA -0.557 44.608 45.100 0.109 0.000 0.913 418 G HN 0.006 8.329 8.290 0.055 0.000 0.566 419 F N -0.115 119.840 119.950 0.009 0.000 2.744 419 F HA -0.423 4.111 4.527 0.013 0.000 0.377 419 F C -1.829 173.979 175.800 0.013 0.000 1.069 419 F CA 0.414 58.420 58.000 0.011 0.000 1.211 419 F CB -0.626 38.379 39.000 0.009 0.000 1.606 419 F HN -0.463 7.920 8.300 0.138 0.000 0.781 420 I N -3.605 116.902 120.570 -0.104 0.000 2.865 420 I HA 0.303 4.450 4.170 -0.038 0.000 0.302 420 I C -1.672 174.374 176.117 -0.118 0.000 1.140 420 I CA -2.363 58.897 61.300 -0.067 0.000 1.021 420 I CB 2.962 40.963 38.000 0.003 0.000 1.233 420 I HN -0.434 7.781 8.210 -0.121 -0.078 0.427 421 c N 4.368 122.922 118.600 -0.078 0.000 2.677 421 c HA 0.020 4.544 4.570 -0.076 0.000 0.398 421 c C 0.756 174.841 174.090 -0.008 0.000 1.378 421 c CA 0.607 56.907 56.329 -0.050 0.000 1.543 421 c CB -2.444 40.049 42.510 -0.028 0.000 2.356 421 c HN 0.289 8.489 8.230 -0.051 0.000 0.609 422 T N 9.387 123.940 114.554 -0.002 0.000 2.909 422 T HA 0.169 4.524 4.350 0.008 0.000 0.286 422 T C -0.077 174.664 174.700 0.068 0.000 1.002 422 T CA -0.153 61.954 62.100 0.012 0.000 1.074 422 T CB 1.280 70.135 68.868 -0.021 0.000 0.984 422 T HN 0.327 8.553 8.240 -0.024 0.000 0.495 423 D N 2.824 123.255 120.400 0.053 0.000 2.356 423 D HA 0.033 4.784 4.640 0.186 0.000 0.258 423 D C 0.581 176.869 176.300 -0.020 0.000 1.279 423 D CA 1.046 55.093 54.000 0.080 0.000 1.016 423 D CB 1.292 42.122 40.800 0.050 0.000 1.107 423 D HN 0.121 8.507 8.370 0.027 0.000 0.544 424 I N -1.613 118.924 120.570 -0.054 0.000 4.392 424 I HA -0.054 4.041 4.170 -0.125 0.000 0.284 424 I C -1.266 174.787 176.117 -0.106 0.000 1.085 424 I CA 1.173 62.374 61.300 -0.166 0.000 1.396 424 I CB 0.860 38.604 38.000 -0.427 0.000 1.980 424 I HN 0.108 8.331 8.210 0.021 0.000 0.468 425 D N 0.761 121.129 120.400 -0.053 0.000 2.760 425 D HA -0.267 4.407 4.640 0.056 0.000 0.244 425 D C -0.831 175.449 176.300 -0.034 0.000 1.123 425 D CA 1.239 55.240 54.000 0.001 0.000 0.719 425 D CB -1.262 39.541 40.800 0.006 0.000 1.045 425 D HN 0.054 8.414 8.370 -0.016 0.000 0.426 426 E N 0.000 120.161 120.200 -0.065 0.000 0.000 426 E HA 0.000 4.311 4.350 -0.065 0.000 0.000 426 E CA 0.000 56.361 56.400 -0.065 0.000 0.000 426 E CB 0.000 29.688 29.700 -0.020 0.000 0.000 426 E HN 0.000 8.310 8.360 -0.084 0.000 0.000