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 2gpp_1_C DATA FIRST_RESID 378 DATA SEQUENCE SLLLHLLKSQ T 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 378 S HA 0.000 nan 4.470 nan 0.000 0.327 378 S C 0.000 174.639 174.600 0.064 0.000 1.055 378 S CA 0.000 58.223 58.200 0.038 0.000 1.107 378 S CB 0.000 63.213 63.200 0.022 0.000 0.593 379 L N 2.117 123.370 121.223 0.049 0.000 2.131 379 L HA 0.444 4.784 4.340 0.000 0.000 0.206 379 L C 2.124 179.049 176.870 0.092 0.000 1.087 379 L CA 1.910 56.794 54.840 0.074 0.000 0.767 379 L CB -0.843 41.237 42.059 0.036 0.000 0.917 379 L HN 0.513 nan 8.230 nan 0.000 0.441 380 L N -0.513 120.743 121.223 0.054 0.000 1.990 380 L HA -0.217 4.123 4.340 0.000 0.000 0.213 380 L C 2.380 179.275 176.870 0.041 0.000 1.072 380 L CA 2.211 57.075 54.840 0.040 0.000 0.755 380 L CB -1.174 40.900 42.059 0.025 0.000 0.889 380 L HN 0.392 nan 8.230 nan 0.000 0.432 381 L N -0.468 120.784 121.223 0.047 0.000 1.990 381 L HA -0.290 4.050 4.340 0.000 0.000 0.213 381 L C 2.711 179.607 176.870 0.045 0.000 1.072 381 L CA 2.460 57.324 54.840 0.040 0.000 0.755 381 L CB -1.369 40.717 42.059 0.045 0.000 0.889 381 L HN 0.613 nan 8.230 nan 0.000 0.432 382 H N -0.454 118.616 119.070 -0.000 0.000 2.319 382 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 382 H C 2.243 177.571 175.328 -0.000 0.000 1.097 382 H CA 2.492 58.540 56.048 -0.000 0.000 1.285 382 H CB -0.050 29.712 29.762 -0.000 0.000 1.368 382 H HN 0.425 nan 8.280 nan 0.000 0.495 383 L N 0.339 121.569 121.223 0.012 0.000 2.131 383 L HA -0.184 4.156 4.340 0.000 0.000 0.210 383 L C 2.878 179.704 176.870 -0.075 0.000 1.092 383 L CA 0.581 55.399 54.840 -0.036 0.000 0.759 383 L CB -0.222 41.859 42.059 0.036 0.000 0.903 383 L HN 0.250 nan 8.230 nan 0.000 0.435 384 L N -0.921 120.272 121.223 -0.051 0.000 2.109 384 L HA -0.169 4.171 4.340 0.000 0.000 0.207 384 L C 2.716 179.543 176.870 -0.072 0.000 1.086 384 L CA 0.833 55.646 54.840 -0.046 0.000 0.760 384 L CB -0.370 41.675 42.059 -0.022 0.000 0.910 384 L HN -0.020 nan 8.230 nan 0.000 0.437 385 K N -0.560 119.778 120.400 -0.102 0.000 2.442 385 K HA 0.035 4.355 4.320 0.000 0.000 0.198 385 K C 1.341 177.848 176.600 -0.154 0.000 1.042 385 K CA 0.233 56.452 56.287 -0.113 0.000 0.958 385 K CB -0.369 32.068 32.500 -0.105 0.000 0.766 385 K HN 0.354 nan 8.250 nan 0.000 0.474 386 S N 0.896 116.473 115.700 -0.205 0.000 2.536 386 S HA 0.036 4.506 4.470 0.000 0.000 0.248 386 S C 1.386 175.930 174.600 -0.093 0.000 1.287 386 S CA 0.131 58.222 58.200 -0.182 0.000 0.978 386 S CB 0.199 63.285 63.200 -0.192 0.000 0.992 386 S HN 0.567 nan 8.310 nan 0.000 0.539 387 Q N -0.019 119.741 119.800 -0.066 0.000 2.345 387 Q HA 0.489 4.829 4.340 0.000 0.000 0.176 387 Q C -0.211 175.772 176.000 -0.027 0.000 0.723 387 Q CA 0.336 56.114 55.803 -0.041 0.000 0.743 387 Q CB -0.485 28.233 28.738 -0.032 0.000 1.260 387 Q HN 0.687 nan 8.270 nan 0.000 0.535 388 T N 0.000 114.542 114.554 -0.020 0.000 0.000 388 T HA 0.000 4.350 4.350 0.000 0.000 0.000 388 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 388 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 388 T HN 0.000 nan 8.240 nan 0.000 0.000