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 2bvo_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAFSPEVIPM 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.309 56.287 0.037 0.000 0.838 1 K CB 0.000 32.521 32.500 0.035 0.000 1.064 2 A N 3.452 126.307 122.820 0.058 0.000 2.386 2 A HA 0.297 4.616 4.320 -0.000 0.000 0.248 2 A C -0.343 177.326 177.584 0.140 0.000 1.082 2 A CA -0.324 51.766 52.037 0.090 0.000 0.789 2 A CB 0.020 19.056 19.000 0.060 0.000 1.025 2 A HN 0.681 nan 8.150 nan 0.000 0.490 3 F N 2.099 122.053 119.950 0.007 0.000 2.608 3 F HA 0.272 4.799 4.527 -0.000 0.000 0.380 3 F C 0.870 176.675 175.800 0.008 0.000 1.083 3 F CA 0.897 58.902 58.000 0.008 0.000 1.266 3 F CB 0.532 39.538 39.000 0.011 0.000 1.076 3 F HN 0.389 nan 8.300 nan 0.000 0.574 4 S N 8.042 123.498 115.700 -0.408 0.000 2.216 4 S HA 0.352 4.822 4.470 -0.000 0.000 0.156 4 S C -2.441 171.855 174.600 -0.508 0.000 1.665 4 S CA -1.222 56.729 58.200 -0.415 0.000 1.262 4 S CB -0.077 63.031 63.200 -0.155 0.000 1.207 4 S HN 0.591 nan 8.310 nan 0.000 0.427 5 P HA 0.285 nan 4.420 nan 0.000 0.274 5 P C 0.760 177.922 177.300 -0.230 0.000 1.231 5 P CA -0.200 62.612 63.100 -0.479 0.000 0.790 5 P CB 1.011 32.404 31.700 -0.511 0.000 0.951 6 E N 1.395 121.526 120.200 -0.115 0.000 2.058 6 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 6 E C -0.005 176.555 176.600 -0.067 0.000 0.997 6 E CA 1.304 57.661 56.400 -0.071 0.000 0.801 6 E CB -0.094 29.586 29.700 -0.033 0.000 0.746 6 E HN 0.262 nan 8.360 nan 0.000 0.450 7 V N 1.646 121.526 119.914 -0.055 0.000 2.409 7 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 7 V C -0.319 175.748 176.094 -0.045 0.000 1.020 7 V CA -0.905 61.372 62.300 -0.038 0.000 0.848 7 V CB 1.374 33.192 31.823 -0.008 0.000 0.990 7 V HN 0.204 nan 8.190 nan 0.000 0.430 8 I N 8.259 128.796 120.570 -0.055 0.000 2.436 8 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 8 I C -2.055 174.075 176.117 0.021 0.000 1.083 8 I CA -1.816 59.456 61.300 -0.047 0.000 1.372 8 I CB 0.843 38.803 38.000 -0.066 0.000 1.408 8 I HN 0.458 nan 8.210 nan 0.000 0.516 9 P HA 0.113 nan 4.420 nan 0.000 0.261 9 P C -0.740 176.640 177.300 0.134 0.000 1.183 9 P CA 0.478 63.647 63.100 0.115 0.000 0.761 9 P CB 0.267 32.065 31.700 0.162 0.000 0.785 10 M N 2.771 122.448 119.600 0.128 0.000 2.423 10 M HA 0.358 4.838 4.480 -0.000 0.000 0.335 10 M C 0.628 177.100 176.300 0.286 0.000 1.177 10 M CA -0.700 54.690 55.300 0.150 0.000 1.038 10 M CB 1.044 33.688 32.600 0.074 0.000 1.641 10 M HN 0.229 nan 8.290 nan 0.000 0.455 11 F N 0.000 119.959 119.950 0.016 0.000 0.000 11 F HA 0.000 4.527 4.527 0.000 0.000 0.000 11 F CA 0.000 58.008 58.000 0.014 0.000 0.000 11 F CB 0.000 39.007 39.000 0.012 0.000 0.000 11 F HN 0.000 nan 8.300 nan 0.000 0.000