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 2g48_1_C DATA FIRST_RESID 1 DATA SEQUENCE KCNTATXXXQ RLANFLVHSS N 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 C N 1.705 121.007 119.300 0.003 0.000 2.514 2 C HA 0.198 4.658 4.460 -0.000 0.000 0.392 2 C C 1.665 176.657 174.990 0.004 0.000 1.294 2 C CA -0.053 58.967 59.018 0.003 0.000 1.957 2 C CB -0.575 27.166 27.740 0.003 0.000 2.541 2 C HN 0.942 nan 8.230 nan 0.000 0.569 3 N N 2.309 121.011 118.700 0.005 0.000 2.192 3 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 3 N C 1.677 177.191 175.510 0.006 0.000 1.013 3 N CA 1.983 55.037 53.050 0.006 0.000 0.863 3 N CB -0.073 38.418 38.487 0.006 0.000 0.990 3 N HN 0.816 nan 8.380 nan 0.000 0.430 4 T N -1.153 113.405 114.554 0.006 0.000 3.118 4 T HA 0.020 4.370 4.350 -0.000 0.000 0.269 4 T C 0.881 175.585 174.700 0.006 0.000 1.166 4 T CA 1.096 63.200 62.100 0.006 0.000 1.073 4 T CB -0.306 68.565 68.868 0.005 0.000 0.884 4 T HN 0.421 nan 8.240 nan 0.000 0.550 5 A N -0.578 122.245 122.820 0.006 0.000 2.551 5 A HA 0.588 4.908 4.320 -0.000 0.000 0.252 5 A C 1.156 178.743 177.584 0.005 0.000 1.199 5 A CA 0.556 52.596 52.037 0.005 0.000 0.972 5 A CB -0.437 18.565 19.000 0.003 0.000 1.153 5 A HN 0.515 nan 8.150 nan 0.000 0.559 11 R N 0.574 121.107 120.500 0.056 0.000 2.615 11 R HA 0.908 5.248 4.340 -0.000 0.000 0.270 11 R C 0.180 176.524 176.300 0.073 0.000 1.081 11 R CA 0.236 56.366 56.100 0.049 0.000 1.154 11 R CB 0.240 30.567 30.300 0.045 0.000 1.063 11 R HN 0.818 nan 8.270 nan 0.000 0.519 12 L N 1.518 122.777 121.223 0.060 0.000 2.298 12 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 12 L C 0.199 177.104 176.870 0.058 0.000 1.013 12 L CA -0.786 54.102 54.840 0.080 0.000 0.824 12 L CB 1.540 43.635 42.059 0.059 0.000 1.221 12 L HN 0.967 nan 8.230 nan 0.000 0.418 13 A N 3.537 126.405 122.820 0.080 0.000 2.437 13 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 13 A C -0.939 176.639 177.584 -0.009 0.000 1.173 13 A CA -0.814 51.194 52.037 -0.049 0.000 0.785 13 A CB 1.418 20.277 19.000 -0.235 0.000 1.351 13 A HN 0.634 nan 8.150 nan 0.000 0.431 14 N N 0.515 119.156 118.700 -0.098 0.000 2.437 14 N HA 0.509 5.249 4.740 -0.000 0.000 0.259 14 N C -1.627 173.825 175.510 -0.096 0.000 0.983 14 N CA 0.210 53.259 53.050 -0.001 0.000 0.937 14 N CB 0.722 39.209 38.487 -0.001 0.000 1.122 14 N HN 0.432 nan 8.380 nan 0.000 0.499 15 F N 1.445 121.413 119.950 0.030 0.000 2.397 15 F HA 0.270 4.797 4.527 -0.000 0.000 0.331 15 F C 1.845 177.666 175.800 0.034 0.000 1.090 15 F CA -0.758 57.258 58.000 0.027 0.000 1.065 15 F CB 1.310 40.325 39.000 0.025 0.000 1.184 15 F HN 0.246 nan 8.300 nan 0.000 0.499 16 L N 1.600 122.934 121.223 0.185 0.000 1.989 16 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 16 L C 0.092 177.045 176.870 0.137 0.000 1.071 16 L CA 1.491 56.401 54.840 0.117 0.000 0.749 16 L CB 0.087 42.197 42.059 0.085 0.000 0.890 16 L HN 0.275 nan 8.230 nan 0.000 0.431 17 V N -1.274 118.740 119.914 0.167 0.000 2.628 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.306 17 V C -0.297 175.883 176.094 0.142 0.000 1.045 17 V CA -0.941 61.440 62.300 0.135 0.000 0.905 17 V CB 1.552 33.428 31.823 0.088 0.000 0.997 17 V HN 0.203 nan 8.190 nan 0.000 0.436 18 H N 1.844 120.923 119.070 0.016 0.000 2.671 18 H HA 0.386 4.942 4.556 0.000 0.000 0.372 18 H C 0.744 176.032 175.328 -0.065 0.000 1.227 18 H CA 0.393 56.423 56.048 -0.030 0.000 1.426 18 H CB 1.008 30.760 29.762 -0.017 0.000 1.480 18 H HN 0.856 nan 8.280 nan 0.000 0.611 19 S N 0.998 116.364 115.700 -0.557 0.000 2.531 19 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 19 S C 1.358 175.832 174.600 -0.209 0.000 1.305 19 S CA -0.175 57.795 58.200 -0.383 0.000 1.058 19 S CB 0.752 63.663 63.200 -0.481 0.000 0.899 19 S HN 0.853 nan 8.310 nan 0.000 0.493 20 S N 2.743 118.373 115.700 -0.117 0.000 2.436 20 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 20 S C 1.186 175.750 174.600 -0.061 0.000 1.014 20 S CA 0.678 58.842 58.200 -0.059 0.000 0.950 20 S CB -1.274 61.906 63.200 -0.035 0.000 0.784 20 S HN 1.181 nan 8.310 nan 0.000 0.504 21 N N 0.000 118.647 118.700 -0.088 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 21 N CB 0.000 38.435 38.487 -0.086 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667