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 1pd1_1_B DATA FIRST_RESID 482 DATA SEQUENCE QLKDLESQI 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 482 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 482 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 482 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 482 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 483 L N 2.443 123.666 121.223 -0.000 0.000 2.450 483 L HA 0.432 4.771 4.340 -0.000 0.000 0.256 483 L C -0.073 176.797 176.870 -0.000 0.000 1.374 483 L CA 0.703 55.543 54.840 -0.000 0.000 1.210 483 L CB -0.287 41.772 42.059 -0.000 0.000 1.394 483 L HN 0.420 8.650 8.230 -0.000 0.000 0.438 484 K N 1.976 122.376 120.400 -0.000 0.000 2.594 484 K HA 0.175 4.495 4.320 -0.000 0.000 0.262 484 K C -1.774 174.826 176.600 -0.000 0.000 0.954 484 K CA -0.509 55.778 56.287 -0.000 0.000 0.917 484 K CB 1.460 33.960 32.500 -0.000 0.000 1.343 484 K HN 0.395 8.645 8.250 -0.000 0.000 0.428 485 D N 3.741 124.141 120.400 -0.000 0.000 2.566 485 D HA 0.208 4.848 4.640 -0.000 0.000 0.254 485 D C 0.726 177.026 176.300 -0.000 0.000 1.090 485 D CA -0.741 53.259 54.000 -0.000 0.000 1.034 485 D CB 1.244 42.044 40.800 -0.000 0.000 1.434 485 D HN 0.375 8.745 8.370 -0.000 0.000 0.509 486 L N -0.322 120.901 121.223 -0.000 0.000 2.217 486 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 486 L C 2.371 179.241 176.870 -0.000 0.000 1.107 486 L CA 0.885 55.724 54.840 -0.000 0.000 0.783 486 L CB -0.241 41.818 42.059 -0.000 0.000 0.919 486 L HN 0.515 8.745 8.230 -0.000 0.000 0.442 487 E N 0.098 120.298 120.200 -0.000 0.000 2.112 487 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 487 E C 2.151 178.751 176.600 -0.000 0.000 0.979 487 E CA 1.084 57.484 56.400 -0.000 0.000 0.814 487 E CB 0.238 29.938 29.700 -0.000 0.000 0.762 487 E HN 0.358 8.718 8.360 -0.000 0.000 0.460 488 S N 0.890 116.590 115.700 -0.000 0.000 2.368 488 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 488 S C 0.481 175.081 174.600 -0.000 0.000 1.030 488 S CA 0.763 58.963 58.200 -0.000 0.000 0.999 488 S CB -0.070 63.130 63.200 -0.000 0.000 0.844 488 S HN 0.260 8.570 8.310 -0.000 0.000 0.459 489 Q N 0.007 119.807 119.800 -0.000 0.000 2.460 489 Q HA -0.121 4.219 4.340 -0.000 0.000 0.311 489 Q C -0.575 175.425 176.000 -0.000 0.000 1.396 489 Q CA 0.597 56.400 55.803 -0.000 0.000 0.838 489 Q CB -2.001 26.737 28.738 -0.000 0.000 1.140 489 Q HN 0.555 8.825 8.270 -0.000 0.000 0.415 490 I N 0.000 120.570 120.570 -0.000 0.000 2.984 490 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 490 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 490 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 490 I HN 0.000 8.210 8.210 -0.000 0.000 0.494