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 2fz3_1_C DATA FIRST_RESID 1 DATA SEQUENCE HPVGEADYFE Y 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.321 175.328 -0.012 0.000 0.993 1 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 1 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 2 P HA 0.224 nan 4.420 nan 0.000 0.274 2 P C -0.316 177.068 177.300 0.139 0.000 1.246 2 P CA -0.675 62.444 63.100 0.033 0.000 0.795 2 P CB 0.933 32.597 31.700 -0.060 0.000 1.006 3 V N 0.622 120.565 119.914 0.049 0.000 2.555 3 V HA 0.414 4.535 4.120 0.002 0.000 0.286 3 V C 0.766 176.857 176.094 -0.005 0.000 1.044 3 V CA 0.158 62.467 62.300 0.016 0.000 1.026 3 V CB 0.520 32.318 31.823 -0.042 0.000 0.981 3 V HN 0.887 nan 8.190 nan 0.000 0.480 4 G N 5.689 114.490 108.800 0.002 0.000 2.432 4 G HA2 0.430 4.391 3.960 0.002 0.000 0.257 4 G HA3 0.430 4.391 3.960 0.002 0.000 0.257 4 G C -0.465 174.383 174.900 -0.087 0.000 1.238 4 G CA -0.430 44.661 45.100 -0.015 0.000 0.838 4 G HN 0.752 nan 8.290 nan 0.000 0.547 5 E N 0.379 120.520 120.200 -0.098 0.000 2.191 5 E HA 0.481 4.832 4.350 0.002 0.000 0.274 5 E C 0.311 176.879 176.600 -0.054 0.000 0.948 5 E CA -0.656 55.639 56.400 -0.175 0.000 0.802 5 E CB 2.091 31.645 29.700 -0.243 0.000 1.137 5 E HN 0.574 nan 8.360 nan 0.000 0.397 6 A N 2.636 125.433 122.820 -0.040 0.000 2.425 6 A HA 0.061 4.382 4.320 0.002 0.000 0.242 6 A C -0.057 177.578 177.584 0.084 0.000 1.077 6 A CA -0.366 51.687 52.037 0.027 0.000 0.781 6 A CB 0.034 19.055 19.000 0.034 0.000 1.020 6 A HN 0.470 nan 8.150 nan 0.000 0.494 7 D N 0.227 120.667 120.400 0.067 0.000 2.525 7 D HA 0.270 4.911 4.640 0.002 0.000 0.235 7 D C 1.057 177.416 176.300 0.098 0.000 1.137 7 D CA 2.189 56.234 54.000 0.075 0.000 0.868 7 D CB -0.351 40.478 40.800 0.049 0.000 1.180 7 D HN 1.382 nan 8.370 nan 0.000 0.465 8 Y N 0.017 120.378 120.300 0.103 0.000 3.589 8 Y HA -0.281 4.270 4.550 0.002 0.000 0.218 8 Y C 0.182 176.153 175.900 0.119 0.000 1.234 8 Y CA 0.029 58.182 58.100 0.089 0.000 1.576 8 Y CB -2.880 35.611 38.460 0.052 0.000 1.487 8 Y HN 0.447 nan 8.280 nan 0.000 0.616 9 F N 2.311 122.277 119.950 0.027 0.000 2.538 9 F HA 0.529 5.057 4.527 0.002 0.000 0.371 9 F C 0.255 176.092 175.800 0.061 0.000 1.087 9 F CA 0.304 58.322 58.000 0.030 0.000 1.250 9 F CB 0.608 39.624 39.000 0.027 0.000 1.110 9 F HN 0.501 nan 8.300 nan 0.000 0.570 10 E N 3.917 123.712 120.200 -0.675 0.000 2.392 10 E HA 0.199 4.550 4.350 0.002 0.000 0.279 10 E C -1.431 174.880 176.600 -0.483 0.000 0.964 10 E CA -0.916 55.187 56.400 -0.495 0.000 0.777 10 E CB 1.567 31.163 29.700 -0.174 0.000 1.249 10 E HN 0.495 nan 8.360 nan 0.000 0.449 11 Y N 0.000 120.031 120.300 -0.448 0.000 0.000 11 Y HA 0.000 4.551 4.550 0.001 0.000 0.000 11 Y CA 0.000 57.945 58.100 -0.258 0.000 0.000 11 Y CB 0.000 38.361 38.460 -0.165 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000