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 2clz_1_M DATA FIRST_RESID 1 DATA SEQUENCE INFDFNTI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.165 176.117 0.080 0.000 1.063 1 I CA 0.000 61.333 61.300 0.054 0.000 1.566 1 I CB 0.000 38.026 38.000 0.044 0.000 1.214 2 N N 1.547 120.309 118.700 0.103 0.000 2.434 2 N HA 0.477 5.217 4.740 -0.000 0.000 0.266 2 N C -1.099 174.521 175.510 0.184 0.000 1.223 2 N CA -0.345 52.805 53.050 0.166 0.000 0.972 2 N CB 0.852 39.462 38.487 0.205 0.000 1.207 2 N HN 0.570 nan 8.380 nan 0.000 0.525 3 F N 0.692 120.636 119.950 -0.009 0.000 2.418 3 F HA 0.197 4.725 4.527 0.001 0.000 0.341 3 F C 0.253 175.981 175.800 -0.121 0.000 1.120 3 F CA -0.399 57.489 58.000 -0.186 0.000 1.232 3 F CB 0.440 39.138 39.000 -0.504 0.000 1.175 3 F HN 0.355 nan 8.300 nan 0.000 0.569 4 D N 5.947 125.859 120.400 -0.814 0.000 2.352 4 D HA 0.066 4.706 4.640 -0.000 0.000 0.245 4 D C -0.597 175.169 176.300 -0.890 0.000 1.224 4 D CA 0.268 53.903 54.000 -0.608 0.000 0.879 4 D CB 0.213 40.741 40.800 -0.454 0.000 1.057 4 D HN 0.182 nan 8.370 nan 0.000 0.491 5 F N 2.328 122.072 119.950 -0.344 0.000 2.427 5 F HA 0.106 4.632 4.527 -0.001 0.000 0.352 5 F C 1.480 177.210 175.800 -0.116 0.000 1.100 5 F CA -0.386 57.527 58.000 -0.145 0.000 1.191 5 F CB 0.550 39.561 39.000 0.018 0.000 1.128 5 F HN 0.115 nan 8.300 nan 0.000 0.533 6 N N 0.309 119.055 118.700 0.076 0.000 2.385 6 N HA 0.306 5.046 4.740 -0.000 0.000 0.291 6 N C -0.173 175.410 175.510 0.122 0.000 1.298 6 N CA -0.112 52.979 53.050 0.069 0.000 0.955 6 N CB 0.352 38.866 38.487 0.045 0.000 1.096 6 N HN 0.576 nan 8.380 nan 0.000 0.543 7 T N -1.780 112.823 114.554 0.081 0.000 2.945 7 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 7 T C 0.806 175.548 174.700 0.072 0.000 1.025 7 T CA -0.882 61.262 62.100 0.073 0.000 1.039 7 T CB 0.665 69.559 68.868 0.043 0.000 1.068 7 T HN 0.432 nan 8.240 nan 0.000 0.497 8 I N 0.000 120.608 120.570 0.064 0.000 2.984 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 8 I CA 0.000 61.333 61.300 0.055 0.000 1.566 8 I CB 0.000 38.030 38.000 0.050 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494