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 3czf_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRRWHRWRL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.279 176.300 -0.036 0.000 0.893 1 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 1 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 2 R N 0.708 121.165 120.500 -0.071 0.000 2.649 2 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 2 R C -0.077 176.184 176.300 -0.066 0.000 1.105 2 R CA -0.491 55.558 56.100 -0.084 0.000 1.193 2 R CB 0.551 30.759 30.300 -0.153 0.000 1.120 2 R HN 0.732 nan 8.270 nan 0.000 0.561 3 R N -0.553 119.929 120.500 -0.030 0.000 2.873 3 R HA 0.361 4.701 4.340 -0.000 0.000 0.264 3 R C -0.716 175.603 176.300 0.031 0.000 1.026 3 R CA -0.925 55.201 56.100 0.043 0.000 1.002 3 R CB 0.971 31.343 30.300 0.121 0.000 1.174 3 R HN 0.413 nan 8.270 nan 0.000 0.488 4 W N 0.700 122.020 121.300 0.033 0.000 2.141 4 W HA 0.167 4.827 4.660 0.000 0.000 0.354 4 W C -0.304 176.248 176.519 0.056 0.000 1.297 4 W CA 0.226 57.582 57.345 0.017 0.000 1.380 4 W CB 1.164 30.597 29.460 -0.045 0.000 1.168 4 W HN 0.687 nan 8.180 nan 0.000 0.639 5 H N 0.794 119.983 119.070 0.198 0.000 3.021 5 H HA 0.179 4.735 4.556 -0.000 0.000 0.293 5 H C 1.112 176.354 175.328 -0.143 0.000 1.244 5 H CA -0.332 55.742 56.048 0.044 0.000 1.596 5 H CB 0.571 30.408 29.762 0.126 0.000 1.720 5 H HN 0.379 nan 8.280 nan 0.000 0.537 6 R N 2.173 122.266 120.500 -0.678 0.000 2.236 6 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 6 R C -0.438 175.608 176.300 -0.424 0.000 1.036 6 R CA -0.071 55.688 56.100 -0.568 0.000 1.001 6 R CB 0.075 29.931 30.300 -0.739 0.000 0.896 6 R HN 0.287 nan 8.270 nan 0.000 0.464 7 W N 1.977 123.208 121.300 -0.115 0.000 2.137 7 W HA 0.292 4.952 4.660 -0.001 0.000 0.344 7 W C 0.563 177.168 176.519 0.143 0.000 1.286 7 W CA -0.968 56.355 57.345 -0.037 0.000 1.240 7 W CB 0.352 29.724 29.460 -0.146 0.000 1.141 7 W HN -0.209 nan 8.180 nan 0.000 0.579 8 R N 1.605 122.304 120.500 0.332 0.000 2.711 8 R HA 0.483 4.822 4.340 -0.000 0.000 0.284 8 R C 0.012 176.431 176.300 0.197 0.000 0.968 8 R CA -1.181 55.051 56.100 0.221 0.000 0.924 8 R CB 1.381 31.765 30.300 0.140 0.000 1.162 8 R HN 0.490 nan 8.270 nan 0.000 0.465 9 L N 0.000 121.312 121.223 0.148 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.903 54.840 0.105 0.000 0.813 9 L CB 0.000 42.102 42.059 0.071 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502