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 3f2o_1_D DATA FIRST_RESID 184 DATA SEQUENCE DINNNNNIVE DVERK 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 184 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 184 D C 0.000 176.300 176.300 -0.000 0.000 2.045 184 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 184 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 185 I N -0.392 120.178 120.570 -0.000 0.000 2.614 185 I HA -0.021 4.149 4.170 -0.000 0.000 0.258 185 I C 0.367 176.484 176.117 -0.000 0.000 1.189 185 I CA 0.907 62.207 61.300 -0.000 0.000 1.462 185 I CB -0.146 37.854 38.000 -0.000 0.000 1.092 185 I HN 0.205 8.415 8.210 -0.000 0.000 0.442 186 N N 1.767 120.467 118.700 -0.000 0.000 2.321 186 N HA 0.024 4.764 4.740 -0.000 0.000 0.242 186 N C 0.065 175.575 175.510 -0.000 0.000 1.141 186 N CA 0.060 53.110 53.050 -0.000 0.000 0.864 186 N CB 0.103 38.590 38.487 -0.000 0.000 1.100 186 N HN 0.255 8.635 8.380 -0.000 0.000 0.510 187 N N 0.606 119.306 118.700 -0.000 0.000 2.741 187 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 187 N C -1.086 174.424 175.510 -0.000 0.000 1.112 187 N CA 0.592 53.642 53.050 -0.000 0.000 0.750 187 N CB -1.009 37.478 38.487 -0.000 0.000 1.119 187 N HN 0.303 8.683 8.380 -0.000 0.000 0.561 188 N N 0.101 118.801 118.700 -0.000 0.000 2.459 188 N HA 0.538 5.278 4.740 -0.000 0.000 0.288 188 N C -0.056 175.454 175.510 -0.000 0.000 1.186 188 N CA -0.318 52.732 53.050 -0.000 0.000 0.917 188 N CB 1.154 39.641 38.487 -0.000 0.000 1.219 188 N HN 0.590 8.970 8.380 -0.000 0.000 0.525 189 N N -1.429 117.271 118.700 -0.000 0.000 2.647 189 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 189 N C -0.505 175.005 175.510 -0.000 0.000 1.373 189 N CA -0.649 52.401 53.050 -0.000 0.000 0.807 189 N CB 0.596 39.083 38.487 -0.000 0.000 1.513 189 N HN 0.092 8.472 8.380 -0.000 0.000 0.505 190 N N -0.419 118.281 118.700 -0.000 0.000 2.353 190 N HA 0.286 5.026 4.740 -0.000 0.000 0.185 190 N C 0.745 176.255 175.510 -0.000 0.000 1.098 190 N CA 0.164 53.214 53.050 -0.000 0.000 0.872 190 N CB -0.085 38.402 38.487 -0.000 0.000 0.970 190 N HN 0.578 8.958 8.380 -0.000 0.000 0.467 191 I N -0.299 120.271 120.570 -0.000 0.000 2.333 191 I HA -0.065 4.105 4.170 -0.000 0.000 0.246 191 I C 0.518 176.635 176.117 -0.000 0.000 1.106 191 I CA 0.424 61.724 61.300 -0.000 0.000 1.411 191 I CB 0.086 38.086 38.000 -0.000 0.000 1.082 191 I HN -0.177 8.033 8.210 -0.000 0.000 0.420 192 V N 1.881 121.795 119.914 -0.000 0.000 2.924 192 V HA -0.064 4.056 4.120 -0.000 0.000 0.305 192 V C 0.557 176.651 176.094 -0.000 0.000 1.073 192 V CA -0.126 62.174 62.300 -0.000 0.000 1.098 192 V CB 1.053 32.876 31.823 -0.000 0.000 1.000 192 V HN 0.274 8.464 8.190 -0.000 0.000 0.484 193 E N 2.615 122.815 120.200 -0.000 0.000 2.338 193 E HA 0.032 4.382 4.350 -0.000 0.000 0.272 193 E C -0.506 176.094 176.600 -0.000 0.000 1.029 193 E CA -0.588 55.812 56.400 -0.000 0.000 0.872 193 E CB 0.674 30.374 29.700 -0.000 0.000 1.015 193 E HN 0.644 9.004 8.360 -0.000 0.000 0.417 194 D N 4.723 125.123 120.400 -0.000 0.000 2.508 194 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 194 D C 0.798 177.098 176.300 -0.000 0.000 1.171 194 D CA -0.079 53.920 54.000 -0.000 0.000 1.006 194 D CB 0.549 41.349 40.800 -0.000 0.000 1.073 194 D HN 0.262 8.632 8.370 -0.000 0.000 0.513 195 V N 3.026 122.939 119.914 -0.000 0.000 2.407 195 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 195 V C 2.330 178.424 176.094 -0.000 0.000 1.055 195 V CA 1.590 63.891 62.300 -0.000 0.000 1.049 195 V CB -0.357 31.466 31.823 -0.000 0.000 0.662 195 V HN 0.435 8.625 8.190 -0.000 0.000 0.455 196 E N 0.637 120.837 120.200 -0.000 0.000 2.150 196 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 196 E C 2.282 178.882 176.600 -0.000 0.000 0.985 196 E CA 1.368 57.768 56.400 -0.000 0.000 0.814 196 E CB -0.260 29.440 29.700 -0.000 0.000 0.752 196 E HN 0.480 8.840 8.360 -0.000 0.000 0.466 197 R N 0.129 120.629 120.500 -0.000 0.000 2.066 197 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 197 R C 1.298 177.598 176.300 -0.000 0.000 1.131 197 R CA 1.722 57.822 56.100 -0.000 0.000 0.955 197 R CB -0.351 29.949 30.300 -0.000 0.000 0.851 197 R HN 0.103 8.373 8.270 -0.000 0.000 0.432 198 K N 0.000 120.400 120.400 -0.000 0.000 0.000 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 198 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 198 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 198 K HN 0.000 8.250 8.250 -0.000 0.000 0.000