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 1mdi_1_B DATA FIRST_RESID 1 DATA SEQUENCE FRFRYVCEGP SHG 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 F HA 0.000 4.617 4.527 0.150 0.000 0.279 1 F C 0.000 175.895 175.800 0.158 0.000 0.967 1 F CA 0.000 58.081 58.000 0.135 0.000 1.383 1 F CB 0.000 39.070 39.000 0.116 0.000 1.145 2 R N 0.850 121.621 120.500 0.451 0.000 2.687 2 R HA 0.122 4.396 4.340 -0.110 0.000 0.264 2 R C -2.223 174.217 176.300 0.234 0.000 1.715 2 R CA -0.222 55.958 56.100 0.133 0.000 1.633 2 R CB 1.010 31.290 30.300 -0.034 0.000 1.353 2 R HN 0.045 8.800 8.270 0.808 0.000 0.653 3 F N -0.039 120.152 119.950 0.402 0.000 2.522 3 F HA 0.264 4.839 4.527 0.080 0.000 0.324 3 F C 0.070 175.967 175.800 0.161 0.000 1.077 3 F CA -0.801 57.323 58.000 0.207 0.000 0.944 3 F CB 1.915 41.005 39.000 0.151 0.000 1.175 3 F HN -0.113 8.877 8.300 1.149 0.000 0.468 4 R N 2.217 122.789 120.500 0.120 0.000 2.875 4 R HA 0.209 4.678 4.340 0.215 0.000 0.110 4 R C -0.595 175.779 176.300 0.123 0.000 1.387 4 R CA 0.163 56.312 56.100 0.082 0.000 1.147 4 R CB 0.619 30.825 30.300 -0.157 0.000 1.019 4 R HN 0.458 8.721 8.270 -0.012 0.000 0.411 5 Y N -0.641 119.706 120.300 0.077 0.000 2.833 5 Y HA 0.386 4.980 4.550 0.073 0.000 0.323 5 Y C -0.557 175.374 175.900 0.052 0.000 1.220 5 Y CA -1.589 56.548 58.100 0.063 0.000 1.174 5 Y CB -0.077 38.408 38.460 0.042 0.000 1.404 5 Y HN -0.406 7.255 8.280 -1.031 0.000 0.607 6 V N 1.393 121.453 119.914 0.243 0.000 2.811 6 V HA 0.050 4.214 4.120 0.074 0.000 0.302 6 V C 0.393 176.542 176.094 0.091 0.000 1.063 6 V CA -0.354 62.019 62.300 0.122 0.000 1.088 6 V CB 0.449 32.342 31.823 0.117 0.000 0.982 6 V HN -0.060 8.333 8.190 0.339 0.000 0.485 7 C N 5.348 124.664 119.300 0.028 0.000 2.146 7 C HA 0.157 4.628 4.460 0.019 0.000 0.338 7 C C 0.667 175.687 174.990 0.050 0.000 1.074 7 C CA -1.111 57.915 59.018 0.013 0.000 1.527 7 C CB -1.608 26.110 27.740 -0.036 0.000 1.915 7 C HN 0.362 8.605 8.230 0.023 0.000 0.453 8 E N 5.317 125.566 120.200 0.082 0.000 2.424 8 E HA -0.032 4.376 4.350 0.097 0.000 0.237 8 E C -0.031 176.620 176.600 0.084 0.000 1.381 8 E CA -0.719 55.740 56.400 0.099 0.000 1.587 8 E CB -1.910 27.866 29.700 0.126 0.000 1.398 8 E HN 0.551 8.974 8.360 0.105 0.000 0.439 9 G N 1.542 110.375 108.800 0.055 0.000 2.820 9 G HA2 0.037 4.018 3.960 0.036 0.000 0.158 9 G HA3 0.037 4.011 3.960 0.023 0.000 0.158 9 G C -1.420 173.506 174.900 0.043 0.000 1.715 9 G CA -0.243 44.880 45.100 0.038 0.000 1.057 9 G HN -0.324 7.877 8.290 0.044 0.115 0.525 10 P HA 0.094 4.529 4.420 0.025 0.000 0.269 10 P C -1.016 176.313 177.300 0.048 0.000 1.376 10 P CA 0.033 63.151 63.100 0.030 0.000 0.775 10 P CB -0.744 30.967 31.700 0.017 0.000 1.345 11 S N -0.639 115.100 115.700 0.066 0.000 2.425 11 S HA -0.115 4.389 4.470 0.056 0.000 0.225 11 S C -0.050 174.629 174.600 0.132 0.000 1.024 11 S CA 1.239 59.484 58.200 0.075 0.000 0.951 11 S CB 0.659 63.896 63.200 0.061 0.000 0.796 11 S HN -0.534 7.638 8.310 0.067 0.178 0.498 12 H N 1.275 120.354 119.070 0.015 0.000 2.567 12 H HA 0.244 4.809 4.556 0.014 0.000 0.345 12 H C -0.841 174.494 175.328 0.011 0.000 1.169 12 H CA -0.556 55.501 56.048 0.014 0.000 1.227 12 H CB 2.162 31.934 29.762 0.018 0.000 1.607 12 H HN -0.677 7.714 8.280 0.186 0.000 0.534 13 G N 0.000 108.768 108.800 -0.054 0.000 0.000 13 G HA2 0.000 nan 3.960 nan 0.000 0.000 13 G HA3 0.000 3.918 3.960 -0.069 0.000 0.000 13 G CA 0.000 44.992 45.100 -0.180 0.000 0.000 13 G HN 0.000 8.581 8.290 0.485 0.000 0.000