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 2nou_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKFDKFYGLM 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 1 A HA 0.000 4.399 4.320 0.131 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.105 52.037 0.113 0.000 0.836 1 A CB 0.000 19.084 19.000 0.139 0.000 0.831 2 K N 1.337 121.781 120.400 0.073 0.000 2.305 2 K HA 0.008 4.265 4.320 -0.105 0.000 0.199 2 K C 1.291 177.873 176.600 -0.030 0.000 1.047 2 K CA 0.717 56.959 56.287 -0.074 0.000 0.976 2 K CB 0.291 32.684 32.500 -0.178 0.000 0.765 2 K HN 0.377 8.694 8.250 0.112 0.000 0.474 3 F N -0.244 119.791 119.950 0.141 0.000 2.293 3 F HA -0.172 4.660 4.527 0.509 0.000 0.300 3 F C 1.491 177.471 175.800 0.299 0.000 1.086 3 F CA 2.470 60.639 58.000 0.282 0.000 1.375 3 F CB -0.409 38.712 39.000 0.202 0.000 1.045 3 F HN -0.272 8.254 8.300 0.413 0.022 0.516 4 D N -2.087 118.545 120.400 0.386 0.000 2.305 4 D HA -0.064 4.881 4.640 0.509 0.000 0.206 4 D C 1.903 178.357 176.300 0.257 0.000 0.974 4 D CA 2.098 56.304 54.000 0.344 0.000 0.871 4 D CB -0.517 40.405 40.800 0.202 0.000 0.947 4 D HN 0.124 8.655 8.370 0.303 0.021 0.516 5 K N -0.554 119.921 120.400 0.125 0.000 2.228 5 K HA -0.177 4.173 4.320 0.050 0.000 0.202 5 K C 2.360 178.970 176.600 0.016 0.000 1.051 5 K CA 2.087 58.382 56.287 0.013 0.000 0.960 5 K CB -0.424 32.009 32.500 -0.112 0.000 0.743 5 K HN -0.640 7.509 8.250 0.090 0.155 0.458 6 F N -0.384 119.573 119.950 0.011 0.000 2.216 6 F HA -0.321 4.161 4.527 -0.075 0.000 0.300 6 F C 2.228 177.986 175.800 -0.069 0.000 1.085 6 F CA 3.550 61.503 58.000 -0.078 0.000 1.326 6 F CB -0.368 38.526 39.000 -0.177 0.000 1.027 6 F HN -0.597 7.684 8.300 0.160 0.115 0.497 7 Y N -2.577 117.858 120.300 0.224 0.000 2.395 7 Y HA -0.179 4.450 4.550 0.131 0.000 0.293 7 Y C 1.731 177.685 175.900 0.090 0.000 1.123 7 Y CA 2.670 60.852 58.100 0.137 0.000 1.227 7 Y CB -0.665 37.864 38.460 0.117 0.000 1.012 7 Y HN -0.703 7.716 8.280 0.409 0.107 0.552 8 G N -1.602 107.332 108.800 0.224 0.000 2.464 8 G HA2 -0.214 3.821 3.960 0.125 0.000 0.217 8 G HA3 -0.214 3.803 3.960 0.095 0.000 0.217 8 G C 0.081 175.035 174.900 0.089 0.000 1.138 8 G CA 0.861 46.038 45.100 0.127 0.000 0.793 8 G HN -0.488 7.790 8.290 0.219 0.144 0.539 9 L N -1.104 120.171 121.223 0.086 0.000 2.375 9 L HA 0.085 4.450 4.340 0.042 0.000 0.215 9 L C 0.387 177.301 176.870 0.073 0.000 1.108 9 L CA 0.642 55.519 54.840 0.061 0.000 0.830 9 L CB 0.643 42.726 42.059 0.040 0.000 0.959 9 L HN -0.607 7.565 8.230 0.105 0.121 0.457 10 M N 0.000 119.658 119.600 0.097 0.000 2.572 10 M HA 0.000 4.516 4.480 0.060 0.000 0.227 10 M CA 0.000 55.348 55.300 0.081 0.000 0.988 10 M CB 0.000 32.652 32.600 0.087 0.000 1.302 10 M HN 0.000 8.222 8.290 0.126 0.143 0.411