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 1u7b_1_B DATA FIRST_RESID 336 DATA SEQUENCE TQGRLDDFFK VTG 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 336 T HA 0.000 nan 4.350 nan 0.000 0.228 336 T C 0.000 174.714 174.700 0.024 0.000 1.109 336 T CA 0.000 62.108 62.100 0.014 0.000 1.349 336 T CB 0.000 68.874 68.868 0.010 0.000 0.612 337 Q N 1.439 121.251 119.800 0.020 0.000 2.274 337 Q HA 0.533 4.873 4.340 0.000 0.000 0.280 337 Q C 0.565 176.592 176.000 0.046 0.000 1.047 337 Q CA 1.003 56.821 55.803 0.025 0.000 0.907 337 Q CB 0.153 28.899 28.738 0.013 0.000 1.171 337 Q HN 1.055 nan 8.270 nan 0.000 0.381 338 G N 3.845 112.696 108.800 0.084 0.000 2.511 338 G HA2 0.630 4.590 3.960 0.000 0.000 0.316 338 G HA3 0.630 4.590 3.960 0.000 0.000 0.316 338 G C -0.891 174.091 174.900 0.136 0.000 1.210 338 G CA -0.818 44.371 45.100 0.149 0.000 0.969 338 G HN 0.665 nan 8.290 nan 0.000 0.492 339 R N -0.320 120.275 120.500 0.158 0.000 2.778 339 R HA 0.352 4.692 4.340 0.000 0.000 0.277 339 R C 1.084 177.491 176.300 0.179 0.000 0.977 339 R CA -0.907 55.256 56.100 0.105 0.000 0.950 339 R CB 2.085 32.419 30.300 0.057 0.000 1.165 339 R HN 0.347 nan 8.270 nan 0.000 0.474 340 L N 1.059 122.321 121.223 0.066 0.000 2.265 340 L HA -0.194 4.146 4.340 0.000 0.000 0.215 340 L C 0.803 177.712 176.870 0.065 0.000 1.117 340 L CA 1.295 56.129 54.840 -0.010 0.000 0.782 340 L CB -0.284 41.731 42.059 -0.074 0.000 0.914 340 L HN 0.659 nan 8.230 nan 0.000 0.441 341 D N -0.084 120.367 120.400 0.084 0.000 2.218 341 D HA -0.174 4.466 4.640 0.000 0.000 0.204 341 D C 1.542 177.856 176.300 0.023 0.000 0.976 341 D CA 1.003 55.046 54.000 0.072 0.000 0.853 341 D CB -0.074 40.755 40.800 0.048 0.000 0.939 341 D HN 0.312 nan 8.370 nan 0.000 0.481 342 D N -0.843 119.539 120.400 -0.031 0.000 2.347 342 D HA -0.048 4.592 4.640 0.000 0.000 0.215 342 D C 1.023 177.045 176.300 -0.464 0.000 0.976 342 D CA 0.547 54.392 54.000 -0.259 0.000 0.884 342 D CB 0.051 40.608 40.800 -0.405 0.000 0.915 342 D HN 0.333 nan 8.370 nan 0.000 0.526 343 F N -0.941 118.900 119.950 -0.182 0.000 2.680 343 F HA 0.276 4.803 4.527 0.000 0.000 0.290 343 F C 0.821 176.604 175.800 -0.027 0.000 1.114 343 F CA -0.094 57.756 58.000 -0.250 0.000 1.333 343 F CB 0.414 39.058 39.000 -0.593 0.000 1.091 343 F HN -0.236 nan 8.300 nan 0.000 0.606 344 F N 0.358 120.417 119.950 0.180 0.000 2.577 344 F HA 0.417 4.944 4.527 -0.000 0.000 0.318 344 F C 0.016 175.851 175.800 0.058 0.000 1.065 344 F CA -1.594 56.466 58.000 0.100 0.000 0.929 344 F CB 1.688 40.741 39.000 0.088 0.000 1.237 344 F HN -0.459 nan 8.300 nan 0.000 0.468 345 K N 1.250 121.795 120.400 0.241 0.000 2.258 345 K HA 0.480 4.800 4.320 0.000 0.000 0.284 345 K C -0.745 175.923 176.600 0.113 0.000 1.051 345 K CA -0.305 56.059 56.287 0.129 0.000 0.923 345 K CB 1.303 33.849 32.500 0.077 0.000 1.046 345 K HN 0.551 nan 8.250 nan 0.000 0.474 346 V N 2.449 122.419 119.914 0.092 0.000 3.064 346 V HA 0.024 4.144 4.120 0.000 0.000 0.215 346 V C 0.156 176.277 176.094 0.045 0.000 1.167 346 V CA 0.431 62.776 62.300 0.075 0.000 1.286 346 V CB -0.136 31.734 31.823 0.079 0.000 1.103 346 V HN 1.056 nan 8.190 nan 0.000 0.510 347 T N 0.935 115.512 114.554 0.038 0.000 4.221 347 T HA -0.117 4.233 4.350 0.000 0.000 0.343 347 T C 0.230 174.943 174.700 0.022 0.000 0.755 347 T CA 0.356 62.472 62.100 0.026 0.000 1.949 347 T CB -1.639 67.242 68.868 0.022 0.000 1.874 347 T HN 0.997 nan 8.240 nan 0.000 0.890 348 G N 0.000 108.815 108.800 0.025 0.000 0.000 348 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 348 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 348 G CA 0.000 45.112 45.100 0.020 0.000 0.000 348 G HN 0.000 nan 8.290 nan 0.000 0.000