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 2jo9_1_B DATA FIRST_RESID 101 DATA SEQUENCE EEPPPPYED 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 101 E HA 0.000 4.352 4.350 0.003 0.000 0.291 101 E C 0.000 176.602 176.600 0.004 0.000 1.382 101 E CA 0.000 56.402 56.400 0.003 0.000 0.976 101 E CB 0.000 29.702 29.700 0.003 0.000 0.812 102 E N 1.588 121.790 120.200 0.004 0.000 2.288 102 E HA 0.575 4.928 4.350 0.005 0.000 0.268 102 E C -2.235 174.369 176.600 0.006 0.000 0.885 102 E CA -2.150 54.253 56.400 0.005 0.000 0.767 102 E CB 1.888 31.591 29.700 0.005 0.000 1.220 102 E HN 0.075 8.438 8.360 0.005 0.000 0.427 103 P HA 0.329 4.754 4.420 0.009 0.000 0.278 103 P C -2.568 174.739 177.300 0.011 0.000 1.238 103 P CA -1.305 61.800 63.100 0.009 0.000 0.794 103 P CB -0.203 31.502 31.700 0.008 0.000 0.955 104 P HA 0.345 4.777 4.420 0.019 0.000 0.278 104 P C -2.303 175.010 177.300 0.022 0.000 1.238 104 P CA -1.202 61.910 63.100 0.019 0.000 0.794 104 P CB -0.737 30.977 31.700 0.022 0.000 0.955 105 P HA 0.314 4.744 4.420 0.017 0.000 0.278 105 P C -2.328 174.996 177.300 0.040 0.000 1.238 105 P CA -1.382 61.732 63.100 0.024 0.000 0.794 105 P CB -0.302 31.409 31.700 0.019 0.000 0.955 106 P HA 0.093 4.557 4.420 0.073 0.000 0.278 106 P C -1.207 176.137 177.300 0.073 0.000 1.238 106 P CA -0.658 62.475 63.100 0.056 0.000 0.794 106 P CB 0.801 32.520 31.700 0.032 0.000 0.955 107 Y N 2.947 123.247 120.300 -0.000 0.000 2.640 107 Y HA -0.055 4.495 4.550 -0.000 0.000 0.355 107 Y C -0.657 175.243 175.900 -0.000 0.000 1.088 107 Y CA 0.273 58.373 58.100 -0.000 0.000 1.443 107 Y CB -0.064 38.396 38.460 -0.000 0.000 1.224 107 Y HN 0.119 8.528 8.280 0.215 0.000 0.516 108 E N 6.755 126.708 120.200 -0.412 0.000 2.428 108 E HA -0.013 4.047 4.350 -0.483 0.000 0.307 108 E C -1.722 174.692 176.600 -0.309 0.000 0.902 108 E CA -0.189 55.994 56.400 -0.362 0.000 0.799 108 E CB 1.093 30.706 29.700 -0.145 0.000 1.351 108 E HN 0.126 8.295 8.360 -0.318 0.000 0.392 109 D N 0.000 120.190 120.400 -0.349 0.000 6.856 109 D HA 0.000 4.521 4.640 -0.199 0.000 0.175 109 D CA 0.000 53.872 54.000 -0.214 0.000 0.868 109 D CB 0.000 40.691 40.800 -0.183 0.000 0.688 109 D HN 0.000 8.109 8.370 -0.434 0.000 0.683