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 1aqg_1_A DATA FIRST_RESID 340 DATA SEQUENCE IKENLKDCGL 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 4.206 4.170 0.060 0.000 0.288 340 I C 0.000 176.187 176.117 0.116 0.000 1.063 340 I CA 0.000 61.339 61.300 0.065 0.000 1.566 340 I CB 0.000 38.029 38.000 0.049 0.000 1.214 341 K N -0.105 120.358 120.400 0.104 0.000 2.362 341 K HA 0.206 4.714 4.320 0.313 0.000 0.203 341 K C 1.501 178.137 176.600 0.060 0.000 1.198 341 K CA 1.787 58.147 56.287 0.121 0.000 0.908 341 K CB 0.405 32.904 32.500 -0.002 0.000 1.236 341 K HN -0.183 8.103 8.250 0.060 0.000 0.487 342 E N 0.968 121.180 120.200 0.021 0.000 2.049 342 E HA -0.313 4.031 4.350 -0.011 0.000 0.198 342 E C 1.428 178.046 176.600 0.029 0.000 1.007 342 E CA 2.916 59.321 56.400 0.009 0.000 0.809 342 E CB -1.882 27.819 29.700 0.002 0.000 0.749 342 E HN 0.547 8.919 8.360 0.020 0.000 0.450 343 N N -0.884 117.841 118.700 0.043 0.000 2.588 343 N HA -0.228 4.531 4.740 0.031 0.000 0.190 343 N C 0.291 175.836 175.510 0.057 0.000 1.094 343 N CA 2.352 55.428 53.050 0.043 0.000 0.921 343 N CB -0.353 38.156 38.487 0.038 0.000 0.959 343 N HN 0.359 8.764 8.380 0.042 0.000 0.448 344 L N -7.696 113.580 121.223 0.089 0.000 2.758 344 L HA 0.358 4.747 4.340 0.081 0.000 0.234 344 L C 1.599 178.541 176.870 0.120 0.000 1.049 344 L CA 0.684 55.594 54.840 0.117 0.000 0.908 344 L CB 0.804 42.957 42.059 0.156 0.000 1.362 344 L HN -0.768 7.434 8.230 0.097 0.087 0.499 345 K N 1.417 121.872 120.400 0.092 0.000 2.097 345 K HA -0.292 4.045 4.320 0.029 0.000 0.206 345 K C 1.591 178.194 176.600 0.006 0.000 1.049 345 K CA 3.431 59.726 56.287 0.014 0.000 0.933 345 K CB 0.192 32.639 32.500 -0.088 0.000 0.717 345 K HN 0.066 8.374 8.250 0.096 0.000 0.442 346 D N -2.530 117.877 120.400 0.010 0.000 2.587 346 D HA 0.145 4.787 4.640 0.003 0.000 0.233 346 D C -0.419 175.890 176.300 0.016 0.000 1.213 346 D CA 0.948 54.953 54.000 0.007 0.000 0.827 346 D CB -0.190 40.611 40.800 0.000 0.000 1.006 346 D HN 0.060 8.331 8.370 0.016 0.109 0.490 347 C N -1.861 117.454 119.300 0.025 0.000 2.958 347 C HA 0.268 4.740 4.460 0.020 0.000 0.402 347 C C -0.346 174.661 174.990 0.029 0.000 1.718 347 C CA -0.138 58.896 59.018 0.026 0.000 2.267 347 C CB 3.844 31.603 27.740 0.031 0.000 2.382 347 C HN -0.673 7.475 8.230 0.032 0.101 0.598 348 G N -0.345 108.480 108.800 0.042 0.000 3.175 348 G HA2 -0.097 3.887 3.960 0.040 0.000 0.235 348 G HA3 -0.097 3.883 3.960 0.033 0.000 0.235 348 G C -2.234 172.701 174.900 0.060 0.000 3.842 348 G CA 0.256 45.382 45.100 0.043 0.000 0.513 348 G HN 0.076 8.290 8.290 0.055 0.109 0.341 349 L N 1.038 122.320 121.223 0.099 0.000 3.610 349 L HA 0.351 4.745 4.340 0.089 0.000 0.178 349 L C -1.680 175.322 176.870 0.219 0.000 1.158 349 L CA 0.666 55.587 54.840 0.135 0.000 0.852 349 L CB 1.515 43.650 42.059 0.127 0.000 1.595 349 L HN -0.278 8.017 8.230 0.108 0.000 0.621 350 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 8.602 8.300 0.504 0.000 0.000