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 3dqb_1_B DATA FIRST_RESID 340 DATA SEQUENCE ILENLKDCGL F 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 340 I HA 0.000 nan 4.170 nan 0.000 0.288 340 I C 0.000 176.138 176.117 0.036 0.000 1.063 340 I CA 0.000 61.308 61.300 0.013 0.000 1.566 340 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 341 L N 1.423 122.677 121.223 0.052 0.000 2.089 341 L HA -0.217 4.124 4.340 0.000 0.000 0.213 341 L C 2.412 179.365 176.870 0.138 0.000 1.079 341 L CA 2.212 57.132 54.840 0.134 0.000 0.758 341 L CB -0.764 41.392 42.059 0.162 0.000 0.891 341 L HN 0.416 nan 8.230 nan 0.000 0.433 342 E N 0.221 120.469 120.200 0.080 0.000 2.007 342 E HA -0.177 4.173 4.350 0.000 0.000 0.194 342 E C 1.998 178.631 176.600 0.054 0.000 0.999 342 E CA 1.215 57.650 56.400 0.058 0.000 0.811 342 E CB -0.337 29.385 29.700 0.038 0.000 0.762 342 E HN 0.340 nan 8.360 nan 0.000 0.450 343 N N 0.397 119.124 118.700 0.045 0.000 2.205 343 N HA -0.128 4.612 4.740 0.000 0.000 0.186 343 N C 1.747 177.289 175.510 0.053 0.000 1.015 343 N CA 0.847 53.920 53.050 0.039 0.000 0.862 343 N CB -0.139 38.364 38.487 0.027 0.000 0.986 343 N HN 0.165 nan 8.380 nan 0.000 0.429 344 L N 0.758 122.028 121.223 0.078 0.000 2.027 344 L HA -0.104 4.236 4.340 0.000 0.000 0.206 344 L C 2.127 179.073 176.870 0.126 0.000 1.074 344 L CA 1.127 56.034 54.840 0.111 0.000 0.745 344 L CB -0.309 41.842 42.059 0.154 0.000 0.898 344 L HN 0.053 nan 8.230 nan 0.000 0.433 345 K N -0.154 120.322 120.400 0.126 0.000 2.209 345 K HA -0.163 4.157 4.320 0.000 0.000 0.204 345 K C 1.584 178.203 176.600 0.033 0.000 1.048 345 K CA 1.113 57.436 56.287 0.060 0.000 0.940 345 K CB -0.066 32.449 32.500 0.026 0.000 0.729 345 K HN 0.231 nan 8.250 nan 0.000 0.451 346 D N -0.236 120.186 120.400 0.037 0.000 2.224 346 D HA -0.084 4.556 4.640 0.000 0.000 0.205 346 D C 1.073 177.387 176.300 0.024 0.000 0.965 346 D CA 0.857 54.872 54.000 0.024 0.000 0.852 346 D CB 0.043 40.856 40.800 0.022 0.000 0.947 346 D HN 0.208 nan 8.370 nan 0.000 0.494 347 C N -0.529 118.791 119.300 0.034 0.000 2.791 347 C HA 0.407 4.867 4.460 0.000 0.000 0.270 347 C C 1.889 176.898 174.990 0.031 0.000 1.257 347 C CA 0.230 59.266 59.018 0.030 0.000 1.699 347 C CB -0.438 27.321 27.740 0.033 0.000 1.904 347 C HN 0.523 nan 8.230 nan 0.000 0.603 348 G N 1.023 109.842 108.800 0.032 0.000 2.212 348 G HA2 -0.310 3.651 3.960 0.000 0.000 0.266 348 G HA3 -0.310 3.651 3.960 0.000 0.000 0.266 348 G C 0.808 175.737 174.900 0.048 0.000 0.978 348 G CA 0.681 45.798 45.100 0.027 0.000 0.632 348 G HN 0.509 nan 8.290 nan 0.000 0.537 349 L N -1.630 119.637 121.223 0.073 0.000 2.109 349 L HA 0.347 4.687 4.340 0.000 0.000 0.207 349 L C 1.560 178.552 176.870 0.202 0.000 1.086 349 L CA 1.074 55.976 54.840 0.103 0.000 0.760 349 L CB -0.151 41.958 42.059 0.083 0.000 0.910 349 L HN 0.322 nan 8.230 nan 0.000 0.437 350 F N 0.000 119.950 119.950 -0.000 0.000 0.000 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 350 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 350 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 350 F HN 0.000 nan 8.300 nan 0.000 0.000