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 2zf0_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEEX L 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 3.954 3.960 -0.010 0.000 0.244 54 G C 0.000 175.002 174.900 0.170 0.000 0.946 54 G CA 0.000 45.179 45.100 0.132 0.000 0.502 55 D N -0.103 120.437 120.400 0.235 0.000 2.325 55 D HA 0.294 4.927 4.640 -0.010 0.000 0.234 55 D C 0.010 176.325 176.300 0.025 0.000 1.122 55 D CA -0.369 53.694 54.000 0.105 0.000 0.850 55 D CB -0.106 40.717 40.800 0.039 0.000 0.921 55 D HN 0.115 nan 8.370 nan 0.000 0.513 56 F N 1.381 121.331 119.950 -0.000 0.000 2.404 56 F HA 0.258 4.785 4.527 -0.000 0.000 0.339 56 F C 0.938 176.738 175.800 -0.000 0.000 1.105 56 F CA -1.400 56.600 58.000 -0.000 0.000 1.087 56 F CB 1.253 40.252 39.000 -0.000 0.000 1.143 56 F HN -0.075 nan 8.300 nan 0.000 0.491 57 E N 1.987 122.242 120.200 0.092 0.000 2.413 57 E HA 0.227 4.571 4.350 -0.010 0.000 0.263 57 E C 0.007 176.668 176.600 0.101 0.000 1.015 57 E CA -0.221 56.220 56.400 0.068 0.000 0.916 57 E CB 0.662 30.379 29.700 0.028 0.000 0.947 57 E HN 0.742 nan 8.360 nan 0.000 0.440 58 E N 4.845 125.086 120.200 0.067 0.000 2.558 58 E HA 0.074 4.418 4.350 -0.010 0.000 0.255 58 E C 0.292 176.922 176.600 0.049 0.000 0.968 58 E CA 0.650 57.083 56.400 0.054 0.000 0.939 58 E CB -0.268 29.453 29.700 0.035 0.000 0.921 58 E HN 0.501 nan 8.360 nan 0.000 0.477 59 I N -0.287 120.310 120.570 0.046 0.000 2.677 59 I HA 0.660 4.824 4.170 -0.010 0.000 0.305 59 I C -2.156 173.974 176.117 0.023 0.000 0.988 59 I CA -2.349 58.972 61.300 0.036 0.000 1.260 59 I CB 1.333 39.352 38.000 0.033 0.000 1.410 59 I HN 0.247 nan 8.210 nan 0.000 0.523 60 P HA 0.120 nan 4.420 nan 0.000 0.264 60 P C 0.704 178.009 177.300 0.010 0.000 1.183 60 P CA 0.433 63.541 63.100 0.013 0.000 0.763 60 P CB 0.628 32.334 31.700 0.011 0.000 0.807 61 E N 2.685 122.890 120.200 0.008 0.000 2.209 61 E HA -0.198 4.145 4.350 -0.010 0.000 0.196 61 E C 0.850 177.452 176.600 0.003 0.000 0.993 61 E CA 1.411 57.814 56.400 0.005 0.000 0.819 61 E CB -0.957 28.746 29.700 0.005 0.000 0.745 61 E HN 0.807 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.221 121.223 -0.003 0.000 0.000 64 L HA 0.000 4.334 4.340 -0.010 0.000 0.000 64 L CA 0.000 54.837 54.840 -0.005 0.000 0.000 64 L CB 0.000 42.055 42.059 -0.007 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000