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 1p9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE DMHDFFVGLM 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 D HA 0.000 4.673 4.640 0.056 0.000 0.175 1 D C 0.000 176.366 176.300 0.109 0.000 2.045 1 D CA 0.000 54.052 54.000 0.087 0.000 0.868 1 D CB 0.000 40.867 40.800 0.111 0.000 0.688 2 M N -0.093 119.543 119.600 0.060 0.000 2.358 2 M HA -0.266 4.201 4.480 -0.020 0.000 0.264 2 M C 0.997 177.319 176.300 0.037 0.000 1.064 2 M CA 2.158 57.441 55.300 -0.028 0.000 1.093 2 M CB 0.343 32.862 32.600 -0.135 0.000 1.401 2 M HN 0.311 8.623 8.290 0.037 0.000 0.440 3 H N -1.070 118.074 119.070 0.124 0.000 2.502 3 H HA -0.071 4.773 4.556 0.480 0.000 0.283 3 H C 1.795 177.440 175.328 0.529 0.000 1.015 3 H CA 3.217 59.485 56.048 0.367 0.000 1.298 3 H CB -0.372 29.527 29.762 0.229 0.000 1.411 3 H HN 0.099 8.510 8.280 0.275 0.034 0.556 4 D N 0.139 120.768 120.400 0.381 0.000 2.264 4 D HA -0.265 4.504 4.640 0.215 0.000 0.208 4 D C 1.240 177.693 176.300 0.255 0.000 0.966 4 D CA 3.057 57.209 54.000 0.254 0.000 0.864 4 D CB -0.157 40.745 40.800 0.170 0.000 0.933 4 D HN -0.018 8.374 8.370 0.307 0.163 0.499 5 F N -1.209 118.754 119.950 0.022 0.000 2.287 5 F HA -0.289 4.229 4.527 -0.014 0.000 0.301 5 F C 0.562 176.341 175.800 -0.036 0.000 1.069 5 F CA 1.122 59.106 58.000 -0.026 0.000 1.372 5 F CB -0.995 37.962 39.000 -0.072 0.000 1.056 5 F HN -0.709 7.821 8.300 0.637 0.152 0.523 6 F N -0.623 118.854 119.950 -0.787 0.000 2.234 6 F HA -0.174 3.632 4.527 -1.201 0.000 0.296 6 F C 2.171 177.743 175.800 -0.380 0.000 1.089 6 F CA 2.493 59.965 58.000 -0.879 0.000 1.343 6 F CB 0.259 38.837 39.000 -0.703 0.000 1.040 6 F HN -0.416 7.772 8.300 0.064 0.151 0.498 7 V N -0.057 119.868 119.914 0.019 0.000 2.469 7 V HA -0.509 3.612 4.120 0.001 0.000 0.251 7 V C 2.117 178.206 176.094 -0.009 0.000 1.064 7 V CA 3.609 65.915 62.300 0.011 0.000 1.066 7 V CB -0.413 31.430 31.823 0.033 0.000 0.667 7 V HN -0.290 7.830 8.190 0.053 0.102 0.461 8 G N -1.378 107.404 108.800 -0.030 0.000 2.572 8 G HA2 -0.174 3.777 3.960 -0.014 0.000 0.216 8 G HA3 -0.174 3.769 3.960 -0.027 0.000 0.216 8 G C -0.052 174.812 174.900 -0.060 0.000 1.133 8 G CA 1.387 46.467 45.100 -0.034 0.000 0.791 8 G HN -0.527 7.628 8.290 -0.039 0.111 0.538 9 L N -0.991 120.173 121.223 -0.098 0.000 2.313 9 L HA -0.072 4.206 4.340 -0.103 0.000 0.214 9 L C 0.387 177.238 176.870 -0.031 0.000 1.119 9 L CA 0.714 55.496 54.840 -0.096 0.000 0.809 9 L CB 0.594 42.547 42.059 -0.178 0.000 0.933 9 L HN -0.158 7.804 8.230 -0.121 0.196 0.449 10 M N 0.000 119.592 119.600 -0.013 0.000 2.572 10 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 10 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 10 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 10 M HN 0.000 8.138 8.290 -0.013 0.144 0.411