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 2zo3_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 54 G C 0.000 174.956 174.900 0.093 0.000 0.946 54 G CA 0.000 45.168 45.100 0.114 0.000 0.502 55 D N 0.474 120.915 120.400 0.068 0.000 2.525 55 D HA 0.634 5.274 4.640 -0.001 0.000 0.229 55 D C -0.256 175.947 176.300 -0.161 0.000 1.202 55 D CA -0.629 53.340 54.000 -0.051 0.000 0.828 55 D CB -0.233 40.498 40.800 -0.114 0.000 1.008 55 D HN 0.191 nan 8.370 nan 0.000 0.493 56 F N 1.127 121.077 119.950 -0.000 0.000 2.404 56 F HA 0.291 4.818 4.527 -0.000 0.000 0.358 56 F C 0.894 176.694 175.800 -0.000 0.000 1.120 56 F CA -1.043 56.957 58.000 -0.000 0.000 1.144 56 F CB 1.447 40.447 39.000 -0.000 0.000 1.133 56 F HN 0.142 nan 8.300 nan 0.000 0.495 57 E N 2.623 122.885 120.200 0.104 0.000 2.467 57 E HA 0.147 4.497 4.350 -0.001 0.000 0.264 57 E C 0.191 176.856 176.600 0.108 0.000 1.020 57 E CA -0.081 56.366 56.400 0.078 0.000 0.945 57 E CB 0.611 30.337 29.700 0.044 0.000 0.942 57 E HN 0.716 nan 8.360 nan 0.000 0.449 58 E N 4.002 124.243 120.200 0.070 0.000 2.415 58 E HA 0.205 4.555 4.350 -0.001 0.000 0.263 58 E C 0.107 176.735 176.600 0.046 0.000 0.995 58 E CA 0.543 56.976 56.400 0.054 0.000 0.915 58 E CB -0.198 29.523 29.700 0.035 0.000 0.951 58 E HN 0.507 nan 8.360 nan 0.000 0.449 59 I N -0.664 119.929 120.570 0.038 0.000 2.566 59 I HA 0.665 4.835 4.170 -0.001 0.000 0.303 59 I C -2.222 173.905 176.117 0.018 0.000 0.983 59 I CA -2.595 58.721 61.300 0.028 0.000 1.235 59 I CB 1.453 39.466 38.000 0.021 0.000 1.386 59 I HN 0.228 nan 8.210 nan 0.000 0.494 60 P HA 0.131 nan 4.420 nan 0.000 0.261 60 P C 0.850 178.154 177.300 0.007 0.000 1.183 60 P CA 0.500 63.606 63.100 0.010 0.000 0.761 60 P CB 0.671 32.377 31.700 0.009 0.000 0.785 61 E N 2.965 123.169 120.200 0.006 0.000 2.187 61 E HA -0.251 4.099 4.350 -0.001 0.000 0.199 61 E C 0.841 177.443 176.600 0.002 0.000 1.004 61 E CA 1.781 58.184 56.400 0.004 0.000 0.813 61 E CB -1.089 28.613 29.700 0.004 0.000 0.736 61 E HN 0.827 nan 8.360 nan 0.000 0.468 62 E N 0.000 120.201 120.200 0.002 0.000 2.725 62 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 62 E CA 0.000 56.401 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440