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 3f1i_1_C DATA FIRST_RESID 338 DATA SEQUENCE QMGPLIDEKL EDIDRKHSEL SELN 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 338 Q HA 0.000 nan 4.340 nan 0.000 0.214 338 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 338 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 338 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 339 M N 0.556 120.156 119.600 -0.001 0.000 2.202 339 M HA -0.075 4.415 4.480 0.018 0.000 0.262 339 M C 1.887 178.186 176.300 -0.001 0.000 1.063 339 M CA 1.937 57.236 55.300 -0.001 0.000 1.097 339 M CB -0.401 32.198 32.600 -0.001 0.000 1.382 339 M HN 0.458 nan 8.290 nan 0.000 0.413 340 G N 1.615 110.414 108.800 -0.002 0.000 2.672 340 G HA2 -0.241 3.730 3.960 0.018 0.000 0.218 340 G HA3 -0.241 3.730 3.960 0.018 0.000 0.218 340 G C -1.003 173.896 174.900 -0.002 0.000 1.238 340 G CA 0.952 46.050 45.100 -0.002 0.000 0.791 340 G HN 0.339 nan 8.290 nan 0.000 0.606 341 P HA -0.039 nan 4.420 nan 0.000 0.218 341 P C 2.022 179.321 177.300 -0.001 0.000 1.148 341 P CA 0.810 63.909 63.100 -0.001 0.000 0.822 341 P CB -0.153 31.547 31.700 -0.001 0.000 0.784 342 L N -1.650 119.572 121.223 -0.001 0.000 2.109 342 L HA -0.107 4.243 4.340 0.018 0.000 0.207 342 L C 2.480 179.350 176.870 -0.001 0.000 1.086 342 L CA 1.150 55.990 54.840 -0.000 0.000 0.760 342 L CB -0.806 41.253 42.059 -0.000 0.000 0.910 342 L HN -0.109 nan 8.230 nan 0.000 0.437 343 I N -0.053 120.516 120.570 -0.001 0.000 2.179 343 I HA -0.301 3.879 4.170 0.018 0.000 0.242 343 I C 2.155 178.270 176.117 -0.003 0.000 1.088 343 I CA 1.244 62.543 61.300 -0.002 0.000 1.357 343 I CB -0.425 37.573 38.000 -0.003 0.000 1.051 343 I HN 0.287 nan 8.210 nan 0.000 0.409 344 D N 0.741 121.139 120.400 -0.003 0.000 2.123 344 D HA -0.212 4.438 4.640 0.018 0.000 0.196 344 D C 2.051 178.351 176.300 -0.001 0.000 0.992 344 D CA 1.341 55.340 54.000 -0.003 0.000 0.833 344 D CB -0.259 40.540 40.800 -0.002 0.000 0.954 344 D HN 0.454 nan 8.370 nan 0.000 0.455 345 E N 0.574 120.774 120.200 -0.000 0.000 2.077 345 E HA -0.140 4.221 4.350 0.018 0.000 0.193 345 E C 2.098 178.700 176.600 0.002 0.000 0.989 345 E CA 0.806 57.206 56.400 0.001 0.000 0.800 345 E CB 0.123 29.824 29.700 0.001 0.000 0.746 345 E HN 0.240 nan 8.360 nan 0.000 0.452 346 K N 0.381 120.782 120.400 0.001 0.000 2.097 346 K HA -0.115 4.216 4.320 0.018 0.000 0.205 346 K C 2.252 178.853 176.600 0.002 0.000 1.050 346 K CA 0.774 57.062 56.287 0.002 0.000 0.938 346 K CB -0.117 32.384 32.500 0.001 0.000 0.718 346 K HN 0.155 nan 8.250 nan 0.000 0.442 347 L N 1.059 122.281 121.223 -0.002 0.000 2.056 347 L HA -0.172 4.179 4.340 0.018 0.000 0.207 347 L C 2.652 179.522 176.870 -0.001 0.000 1.078 347 L CA 1.185 56.022 54.840 -0.005 0.000 0.749 347 L CB -0.382 41.671 42.059 -0.010 0.000 0.901 347 L HN 0.281 nan 8.230 nan 0.000 0.433 348 E N 0.266 120.467 120.200 0.001 0.000 2.097 348 E HA -0.284 4.076 4.350 0.018 0.000 0.196 348 E C 1.562 178.168 176.600 0.011 0.000 1.000 348 E CA 1.816 58.219 56.400 0.005 0.000 0.804 348 E CB 0.080 29.782 29.700 0.004 0.000 0.740 348 E HN 0.465 nan 8.360 nan 0.000 0.454 349 D N 0.264 120.671 120.400 0.011 0.000 2.097 349 D HA -0.113 4.538 4.640 0.018 0.000 0.197 349 D C 2.116 178.430 176.300 0.024 0.000 0.984 349 D CA 0.807 54.816 54.000 0.015 0.000 0.826 349 D CB -0.262 40.545 40.800 0.012 0.000 0.973 349 D HN 0.290 nan 8.370 nan 0.000 0.460 350 I N 1.307 121.890 120.570 0.022 0.000 2.208 350 I HA -0.252 3.928 4.170 0.018 0.000 0.245 350 I C 1.892 178.042 176.117 0.056 0.000 1.097 350 I CA 1.206 62.526 61.300 0.033 0.000 1.363 350 I CB -0.051 37.957 38.000 0.013 0.000 1.051 350 I HN -0.084 nan 8.210 nan 0.000 0.413 351 D N -0.006 120.414 120.400 0.034 0.000 2.183 351 D HA -0.143 4.508 4.640 0.018 0.000 0.203 351 D C 2.188 178.529 176.300 0.068 0.000 0.969 351 D CA 0.729 54.757 54.000 0.046 0.000 0.842 351 D CB -0.159 40.649 40.800 0.013 0.000 0.957 351 D HN 0.277 nan 8.370 nan 0.000 0.484 352 R N 1.384 121.911 120.500 0.045 0.000 2.080 352 R HA -0.131 4.219 4.340 0.018 0.000 0.236 352 R C 2.079 178.405 176.300 0.044 0.000 1.137 352 R CA 1.337 57.459 56.100 0.037 0.000 0.943 352 R CB 0.120 30.434 30.300 0.024 0.000 0.846 352 R HN 0.026 nan 8.270 nan 0.000 0.431 353 K N -0.794 119.634 120.400 0.048 0.000 2.026 353 K HA -0.204 4.127 4.320 0.018 0.000 0.208 353 K C 2.257 178.887 176.600 0.050 0.000 1.048 353 K CA 1.435 57.747 56.287 0.041 0.000 0.929 353 K CB -0.451 32.072 32.500 0.039 0.000 0.713 353 K HN 0.387 nan 8.250 nan 0.000 0.439 354 H N 0.387 119.457 119.070 -0.000 0.000 2.421 354 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 354 H C 2.136 177.464 175.328 -0.000 0.000 1.087 354 H CA 1.375 57.423 56.048 -0.000 0.000 1.330 354 H CB 0.231 29.993 29.762 -0.000 0.000 1.388 354 H HN 0.073 nan 8.280 nan 0.000 0.526 355 S N -0.094 115.669 115.700 0.105 0.000 2.382 355 S HA -0.122 4.359 4.470 0.018 0.000 0.228 355 S C 1.934 176.527 174.600 -0.012 0.000 1.027 355 S CA 1.381 59.612 58.200 0.052 0.000 0.991 355 S CB 0.019 63.250 63.200 0.052 0.000 0.823 355 S HN 0.581 nan 8.310 nan 0.000 0.469 356 E N 0.404 120.592 120.200 -0.019 0.000 2.076 356 E HA -0.001 4.360 4.350 0.018 0.000 0.190 356 E C 2.154 178.720 176.600 -0.057 0.000 0.979 356 E CA 0.873 57.256 56.400 -0.029 0.000 0.807 356 E CB -0.187 29.504 29.700 -0.015 0.000 0.761 356 E HN 0.448 nan 8.360 nan 0.000 0.454 357 L N 0.828 121.995 121.223 -0.093 0.000 2.093 357 L HA -0.120 4.230 4.340 0.018 0.000 0.208 357 L C 2.465 179.246 176.870 -0.148 0.000 1.085 357 L CA 0.813 55.583 54.840 -0.117 0.000 0.755 357 L CB -0.283 41.696 42.059 -0.133 0.000 0.904 357 L HN 0.070 nan 8.230 nan 0.000 0.435 358 S N -0.576 114.990 115.700 -0.223 0.000 2.402 358 S HA -0.205 4.275 4.470 0.018 0.000 0.229 358 S C 1.821 176.373 174.600 -0.081 0.000 1.021 358 S CA 1.058 59.151 58.200 -0.178 0.000 0.974 358 S CB -0.103 62.970 63.200 -0.211 0.000 0.800 358 S HN 0.400 nan 8.310 nan 0.000 0.484 359 E N 0.821 120.983 120.200 -0.062 0.000 2.150 359 E HA -0.049 4.311 4.350 0.018 0.000 0.193 359 E C 1.913 178.494 176.600 -0.031 0.000 0.985 359 E CA 0.560 56.940 56.400 -0.033 0.000 0.814 359 E CB -0.052 29.634 29.700 -0.022 0.000 0.752 359 E HN 0.415 nan 8.360 nan 0.000 0.466 360 L N 0.574 121.773 121.223 -0.040 0.000 2.072 360 L HA -0.093 4.258 4.340 0.018 0.000 0.205 360 L C 1.468 178.318 176.870 -0.033 0.000 1.079 360 L CA 0.473 55.293 54.840 -0.033 0.000 0.752 360 L CB -0.188 41.850 42.059 -0.035 0.000 0.906 360 L HN 0.126 nan 8.230 nan 0.000 0.436 361 N N 0.000 118.673 118.700 -0.045 0.000 1.763 361 N HA 0.000 4.751 4.740 0.018 0.000 0.220 361 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 361 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 361 N HN 0.000 nan 8.380 nan 0.000 0.667